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/ENST00000581360-a12e6c0a/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 100 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((..((..(((((((......((((((.......))))))....((((.(((.((.....)).))).))))....)))))))..))..))......._ nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 52, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 49, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 17, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 16, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 15, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 14, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 13, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 12, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 11, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 8, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 7, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 4, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/ENST00000581360-a12e6c0a/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 100 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((..((..(((((((......((((((.......))))))....((((.(((.((.....)).))).))))....)))))))..))..))......._ nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 52, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 49, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 17, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 16, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 15, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 14, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 13, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 12, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 11, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 8, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 7, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 4, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/ENST00000581360-a12e6c0a/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 100 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((..((..(((((((......((((((.......))))))....((((.(((.((.....)).))).))))....)))))))..))..))......._ nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 52, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 49, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 17, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 16, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 15, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 14, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 13, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 12, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 11, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 8, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 7, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 4, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/ENST00000581360-a12e6c0a/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 100 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((..((..(((((((......((((((.......))))))....((((.(((.((.....)).))).))))....)))))))..))..))......._ nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 52, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 49, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 17, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 16, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 15, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 14, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 13, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 12, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 11, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 8, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 7, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 4, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/ENST00000581360-a12e6c0a/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 100 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((..((..(((((((......((((((.......))))))....((((.(((.((.....)).))).))))....)))))))..))..))......._ nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 52, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 49, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 17, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 16, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 15, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 14, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 13, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 12, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 11, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 8, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 7, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 4, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/ENST00000581360-a12e6c0a/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 100 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((..((..(((((((......((((((.......))))))....((((.(((.((.....)).))).))))....)))))))..))..))......._ nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 52, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 49, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 17, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 16, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 15, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 14, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 13, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 12, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 11, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 8, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 7, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 4, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/ENST00000581360-a12e6c0a/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 100 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((..((..(((((((......((((((.......))))))....((((.(((.((.....)).))).))))....)))))))..))..))......._ nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 52, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 49, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 17, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 16, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 15, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 14, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 13, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 12, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 11, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 8, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 7, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 4, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/ENST00000581360-a12e6c0a/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 100 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((..((..(((((((......((((((.......))))))....((((.(((.((.....)).))).))))....)))))))..))..))......._ nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 52, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 49, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 17, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 16, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 15, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 14, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 13, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 12, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 11, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 8, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 7, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 4, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/ENST00000581360-a12e6c0a/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 100 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((..((..(((((((......((((((.......))))))....((((.(((.((.....)).))).))))....)))))))..))..))......._ nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 52, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 49, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 17, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 16, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 15, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 14, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 13, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 12, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 11, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 8, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 7, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 4, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/ENST00000581360-a12e6c0a/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 100 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((..((..(((((((......((((((.......))))))....((((.(((.((.....)).))).))))....)))))))..))..))......._ nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 52, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 49, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 48, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 17, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 16, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 15, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 14, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 13, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 12, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 11, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 8, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 7, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 4, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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: -1061.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.640195 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -306.624 Base-Backbone interact. energy: -0.270 local terms energy: -405.597400 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -1061.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.640195 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -306.624 Base-Backbone interact. energy: -0.270 local terms energy: -405.597400 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -1061.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.640195 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -306.624 Base-Backbone interact. energy: -0.270 local terms energy: -405.597400 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -1061.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.640195 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -306.624 Base-Backbone interact. energy: -0.270 local terms energy: -405.597400 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -1061.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.640195 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -306.624 Base-Backbone interact. energy: -0.270 local terms energy: -405.597400 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -1061.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.640195 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -306.624 Base-Backbone interact. energy: -0.270 local terms energy: -405.597400 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -1061.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.640195 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -306.624 Base-Backbone interact. energy: -0.270 local terms energy: -405.597400 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -1061.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.640195 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -306.624 Base-Backbone interact. energy: -0.270 local terms energy: -405.597400 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -1061.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.640195 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -306.624 Base-Backbone interact. energy: -0.270 local terms energy: -405.597400 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -1061.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.640195 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -306.624 Base-Backbone interact. energy: -0.270 local terms energy: -405.597400 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1091.515275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.515275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.791580 (E_RNA) where: Base-Base interactions energy: -739.480 where: short stacking energy: -354.173 Base-Backbone interact. energy: 0.951 local terms energy: -353.262237 where: bonds (distance) C4'-P energy: -67.264 bonds (distance) P-C4' energy: -68.347 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -93.120 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1091.685031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.685031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.865742 (E_RNA) where: Base-Base interactions energy: -724.436 where: short stacking energy: -338.417 Base-Backbone interact. energy: -1.424 local terms energy: -367.005276 where: bonds (distance) C4'-P energy: -71.220 bonds (distance) P-C4' energy: -68.466 flat angles C4'-P-C4' energy: -75.138 flat angles P-C4'-P energy: -54.664 tors. eta vs tors. theta energy: -97.517 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1061.698113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.698113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.521291 (E_RNA) where: Base-Base interactions energy: -657.836 where: short stacking energy: -306.199 Base-Backbone interact. energy: -0.270 local terms energy: -404.415611 where: bonds (distance) C4'-P energy: -87.235 bonds (distance) P-C4' energy: -88.127 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -55.310 tors. eta vs tors. theta energy: -93.558 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1061.500695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.500695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.323873 (E_RNA) where: Base-Base interactions energy: -657.646 where: short stacking energy: -306.196 Base-Backbone interact. energy: -0.270 local terms energy: -404.407997 where: bonds (distance) C4'-P energy: -87.235 bonds (distance) P-C4' energy: -88.127 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -55.302 tors. eta vs tors. theta energy: -93.558 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1070.002463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.002463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.815950 (E_RNA) where: Base-Base interactions energy: -668.763 where: short stacking energy: -308.488 Base-Backbone interact. energy: -0.275 local terms energy: -401.778456 where: bonds (distance) C4'-P energy: -81.625 bonds (distance) P-C4' energy: -85.737 flat angles C4'-P-C4' energy: -83.394 flat angles P-C4'-P energy: -57.295 tors. eta vs tors. theta energy: -93.728 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1063.149201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.149201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.918571 (E_RNA) where: Base-Base interactions energy: -663.641 where: short stacking energy: -307.921 Base-Backbone interact. energy: -0.291 local terms energy: -399.986281 where: bonds (distance) C4'-P energy: -82.979 bonds (distance) P-C4' energy: -85.513 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -55.340 tors. eta vs tors. theta energy: -94.304 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -1061.191173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.191173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.014351 (E_RNA) where: Base-Base interactions energy: -657.585 where: short stacking energy: -306.164 Base-Backbone interact. energy: -0.270 local terms energy: -404.159633 where: bonds (distance) C4'-P energy: -87.235 bonds (distance) P-C4' energy: -88.127 flat angles C4'-P-C4' energy: -79.938 flat angles P-C4'-P energy: -55.302 tors. eta vs tors. theta energy: -93.558 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -1061.048454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.048454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.871631 (E_RNA) where: Base-Base interactions energy: -657.478 where: short stacking energy: -306.056 Base-Backbone interact. energy: -0.270 local terms energy: -404.123897 where: bonds (distance) C4'-P energy: -87.235 bonds (distance) P-C4' energy: -88.127 flat angles C4'-P-C4' energy: -79.938 flat angles P-C4'-P energy: -55.302 tors. eta vs tors. theta energy: -93.522 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -1063.847017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.847017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.614632 (E_RNA) where: Base-Base interactions energy: -666.083 where: short stacking energy: -311.094 Base-Backbone interact. energy: -0.293 local terms energy: -398.238104 where: bonds (distance) C4'-P energy: -83.033 bonds (distance) P-C4' energy: -84.801 flat angles C4'-P-C4' energy: -81.000 flat angles P-C4'-P energy: -55.456 tors. eta vs tors. theta energy: -93.948 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -1067.276879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.276879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.081996 (E_RNA) where: Base-Base interactions energy: -666.834 where: short stacking energy: -312.722 Base-Backbone interact. energy: -0.272 local terms energy: -400.975757 where: bonds (distance) C4'-P energy: -80.531 bonds (distance) P-C4' energy: -86.445 flat angles C4'-P-C4' energy: -85.144 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -94.015 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1127.335348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.335348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.699302 (E_RNA) where: Base-Base interactions energy: -758.488 where: short stacking energy: -347.382 Base-Backbone interact. energy: -0.785 local terms energy: -368.425783 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -67.465 flat angles C4'-P-C4' energy: -75.590 flat angles P-C4'-P energy: -53.721 tors. eta vs tors. theta energy: -107.978 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1121.729502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.729502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.000675 (E_RNA) where: Base-Base interactions energy: -772.484 where: short stacking energy: -344.232 Base-Backbone interact. energy: -0.638 local terms energy: -348.878638 where: bonds (distance) C4'-P energy: -58.227 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -74.916 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -103.938 Dist. restrs. and SS energy: 0.271 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1056.235201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.235201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.437452 (E_RNA) where: Base-Base interactions energy: -709.497 where: short stacking energy: -336.796 Base-Backbone interact. energy: -0.837 local terms energy: -347.102970 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -63.426 flat angles C4'-P-C4' energy: -73.643 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -101.557 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1039.045759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.045759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.285247 (E_RNA) where: Base-Base interactions energy: -704.876 where: short stacking energy: -333.130 Base-Backbone interact. energy: -0.333 local terms energy: -334.075617 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -52.138 tors. eta vs tors. theta energy: -95.680 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1000.138935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.138935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.068002 (E_RNA) where: Base-Base interactions energy: -687.227 where: short stacking energy: -303.621 Base-Backbone interact. energy: 1.183 local terms energy: -315.023454 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -73.332 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -80.663 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -999.482811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.482811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.986763 (E_RNA) where: Base-Base interactions energy: -690.672 where: short stacking energy: -319.841 Base-Backbone interact. energy: -0.991 local terms energy: -308.324089 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -84.883 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -955.228101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.228101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.023486 (E_RNA) where: Base-Base interactions energy: -661.481 where: short stacking energy: -298.014 Base-Backbone interact. energy: -0.169 local terms energy: -294.373111 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -913.270900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.270900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.957556 (E_RNA) where: Base-Base interactions energy: -640.336 where: short stacking energy: -275.542 Base-Backbone interact. energy: -0.201 local terms energy: -273.420836 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -68.587 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -78.728 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -906.382257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.382257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.326475 (E_RNA) where: Base-Base interactions energy: -619.319 where: short stacking energy: -278.923 Base-Backbone interact. energy: 1.114 local terms energy: -289.122293 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -82.116 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -848.838940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.838940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.234941 (E_RNA) where: Base-Base interactions energy: -594.895 where: short stacking energy: -260.459 Base-Backbone interact. energy: 0.328 local terms energy: -257.667733 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -62.892 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1141.744770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.744770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.476535 (E_RNA) where: Base-Base interactions energy: -785.708 where: short stacking energy: -364.263 Base-Backbone interact. energy: 0.508 local terms energy: -357.276740 where: bonds (distance) C4'-P energy: -62.474 bonds (distance) P-C4' energy: -63.310 flat angles C4'-P-C4' energy: -75.060 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -105.825 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1098.154208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.154208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.435968 (E_RNA) where: Base-Base interactions energy: -755.343 where: short stacking energy: -344.116 Base-Backbone interact. energy: 1.491 local terms energy: -344.583640 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -68.691 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -95.849 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1069.744209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.744209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.173165 (E_RNA) where: Base-Base interactions energy: -726.126 where: short stacking energy: -337.192 Base-Backbone interact. energy: -0.447 local terms energy: -343.600477 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -67.458 flat angles C4'-P-C4' energy: -72.011 flat angles P-C4'-P energy: -51.231 tors. eta vs tors. theta energy: -93.391 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1060.378032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.378032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.803210 (E_RNA) where: Base-Base interactions energy: -732.065 where: short stacking energy: -362.050 Base-Backbone interact. energy: 0.841 local terms energy: -329.579636 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -67.884 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -106.463 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -992.887038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.887038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.174989 (E_RNA) where: Base-Base interactions energy: -676.973 where: short stacking energy: -297.040 Base-Backbone interact. energy: -0.576 local terms energy: -315.626566 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -52.086 tors. eta vs tors. theta energy: -76.201 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -956.672983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.672983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.315320 (E_RNA) where: Base-Base interactions energy: -635.166 where: short stacking energy: -275.890 Base-Backbone interact. energy: 0.945 local terms energy: -323.094214 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -59.515 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -50.368 tors. eta vs tors. theta energy: -82.632 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -923.904526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.904526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.770329 (E_RNA) where: Base-Base interactions energy: -630.679 where: short stacking energy: -268.177 Base-Backbone interact. energy: -1.300 local terms energy: -293.791566 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -64.419 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -71.676 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -915.565204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.565204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.972284 (E_RNA) where: Base-Base interactions energy: -629.764 where: short stacking energy: -268.964 Base-Backbone interact. energy: -0.284 local terms energy: -285.924173 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -83.179 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -929.457811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.457811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.924803 (E_RNA) where: Base-Base interactions energy: -638.364 where: short stacking energy: -298.218 Base-Backbone interact. energy: -0.085 local terms energy: -291.475963 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -84.963 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -866.697004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.697004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.224931 (E_RNA) where: Base-Base interactions energy: -588.918 where: short stacking energy: -267.789 Base-Backbone interact. energy: -0.866 local terms energy: -278.440993 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -71.370 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1115.258548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.258548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.650288 (E_RNA) where: Base-Base interactions energy: -746.643 where: short stacking energy: -343.631 Base-Backbone interact. energy: -2.107 local terms energy: -366.900352 where: bonds (distance) C4'-P energy: -64.285 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -72.897 flat angles P-C4'-P energy: -52.714 tors. eta vs tors. theta energy: -107.404 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1104.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.551092 (E_RNA) where: Base-Base interactions energy: -762.330 where: short stacking energy: -349.079 Base-Backbone interact. energy: -0.258 local terms energy: -341.963517 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -76.038 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -100.252 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1053.234708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.234708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.790345 (E_RNA) where: Base-Base interactions energy: -723.883 where: short stacking energy: -347.108 Base-Backbone interact. energy: -0.435 local terms energy: -329.472419 where: bonds (distance) C4'-P energy: -59.424 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -76.854 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -92.794 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1050.057778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.057778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.462486 (E_RNA) where: Base-Base interactions energy: -717.193 where: short stacking energy: -333.735 Base-Backbone interact. energy: -0.612 local terms energy: -332.656978 where: bonds (distance) C4'-P energy: -60.650 bonds (distance) P-C4' energy: -65.506 flat angles C4'-P-C4' energy: -74.122 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -91.351 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1007.554925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.554925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.887783 (E_RNA) where: Base-Base interactions energy: -683.473 where: short stacking energy: -326.819 Base-Backbone interact. energy: 0.422 local terms energy: -324.836509 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -64.920 flat angles C4'-P-C4' energy: -70.296 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -91.189 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -994.849037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.849037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.516878 (E_RNA) where: Base-Base interactions energy: -680.410 where: short stacking energy: -307.266 Base-Backbone interact. energy: -0.570 local terms energy: -314.537160 where: bonds (distance) C4'-P energy: -59.815 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -54.109 tors. eta vs tors. theta energy: -89.023 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -925.514947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.514947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.301551 (E_RNA) where: Base-Base interactions energy: -632.473 where: short stacking energy: -295.208 Base-Backbone interact. energy: 0.515 local terms energy: -294.343412 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -53.504 tors. eta vs tors. theta energy: -77.501 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -902.231100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.231100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.558912 (E_RNA) where: Base-Base interactions energy: -631.907 where: short stacking energy: -276.926 Base-Backbone interact. energy: -0.981 local terms energy: -271.670103 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -77.767 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -900.493818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.493818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.081381 (E_RNA) where: Base-Base interactions energy: -632.474 where: short stacking energy: -286.137 Base-Backbone interact. energy: -0.593 local terms energy: -269.014805 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -67.315 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -834.322078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.322078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.315846 (E_RNA) where: Base-Base interactions energy: -594.430 where: short stacking energy: -246.817 Base-Backbone interact. energy: 1.532 local terms energy: -242.417315 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -62.546 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1139.588512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.588512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.109693 (E_RNA) where: Base-Base interactions energy: -773.019 where: short stacking energy: -368.766 Base-Backbone interact. energy: -0.438 local terms energy: -366.652034 where: bonds (distance) C4'-P energy: -62.919 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -81.458 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -108.520 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1117.379449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.379449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.053888 (E_RNA) where: Base-Base interactions energy: -764.037 where: short stacking energy: -341.037 Base-Backbone interact. energy: -0.393 local terms energy: -353.623452 where: bonds (distance) C4'-P energy: -68.677 bonds (distance) P-C4' energy: -65.579 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -97.382 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1079.072932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.072932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.435547 (E_RNA) where: Base-Base interactions energy: -738.124 where: short stacking energy: -352.957 Base-Backbone interact. energy: -0.347 local terms energy: -340.964289 where: bonds (distance) C4'-P energy: -63.371 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -71.894 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -105.675 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1047.565162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.565162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.300807 (E_RNA) where: Base-Base interactions energy: -715.473 where: short stacking energy: -339.858 Base-Backbone interact. energy: -1.106 local terms energy: -331.722003 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -48.066 tors. eta vs tors. theta energy: -99.057 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1008.262982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.262982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.095283 (E_RNA) where: Base-Base interactions energy: -703.388 where: short stacking energy: -321.621 Base-Backbone interact. energy: 0.769 local terms energy: -306.476486 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -65.609 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -86.189 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -975.166357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.166357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.067269 (E_RNA) where: Base-Base interactions energy: -681.534 where: short stacking energy: -315.247 Base-Backbone interact. energy: -0.343 local terms energy: -294.190663 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -47.030 tors. eta vs tors. theta energy: -78.657 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -937.739472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.739472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.220964 (E_RNA) where: Base-Base interactions energy: -658.222 where: short stacking energy: -294.473 Base-Backbone interact. energy: -0.623 local terms energy: -279.376029 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -76.372 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -913.365706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.365706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.724441 (E_RNA) where: Base-Base interactions energy: -629.416 where: short stacking energy: -281.725 Base-Backbone interact. energy: -0.965 local terms energy: -283.342904 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -877.674545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.674545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.559699 (E_RNA) where: Base-Base interactions energy: -600.284 where: short stacking energy: -272.395 Base-Backbone interact. energy: -0.920 local terms energy: -279.355435 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -64.648 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -79.846 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -877.922590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.922590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.142568 (E_RNA) where: Base-Base interactions energy: -596.678 where: short stacking energy: -279.813 Base-Backbone interact. energy: 1.162 local terms energy: -283.625988 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -79.818 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1127.623471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.623471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.575351 (E_RNA) where: Base-Base interactions energy: -768.997 where: short stacking energy: -355.853 Base-Backbone interact. energy: -1.023 local terms energy: -358.555364 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -74.860 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -96.933 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1107.916262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.916262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.598215 (E_RNA) where: Base-Base interactions energy: -767.619 where: short stacking energy: -357.268 Base-Backbone interact. energy: -1.075 local terms energy: -339.904223 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -60.190 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -98.076 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1082.802875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.802875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.295731 (E_RNA) where: Base-Base interactions energy: -745.294 where: short stacking energy: -332.525 Base-Backbone interact. energy: -0.083 local terms energy: -338.918151 where: bonds (distance) C4'-P energy: -63.685 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -75.234 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -94.767 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1033.214145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.214145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.527137 (E_RNA) where: Base-Base interactions energy: -697.279 where: short stacking energy: -312.827 Base-Backbone interact. energy: 4.999 local terms energy: -341.247308 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -68.615 flat angles C4'-P-C4' energy: -72.499 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -94.018 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1016.009475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.009475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.781850 (E_RNA) where: Base-Base interactions energy: -682.877 where: short stacking energy: -324.440 Base-Backbone interact. energy: -0.718 local terms energy: -333.187244 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -60.733 flat angles C4'-P-C4' energy: -69.541 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -102.122 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -975.656352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.656352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.260274 (E_RNA) where: Base-Base interactions energy: -674.436 where: short stacking energy: -314.689 Base-Backbone interact. energy: -1.390 local terms energy: -300.434649 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -49.213 tors. eta vs tors. theta energy: -79.959 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -961.018839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.018839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.895897 (E_RNA) where: Base-Base interactions energy: -661.114 where: short stacking energy: -294.480 Base-Backbone interact. energy: -0.533 local terms energy: -300.248374 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -70.715 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -79.928 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -927.888286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.888286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.958120 (E_RNA) where: Base-Base interactions energy: -656.211 where: short stacking energy: -295.149 Base-Backbone interact. energy: -0.352 local terms energy: -272.394136 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -79.421 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -926.840930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.840930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.527348 (E_RNA) where: Base-Base interactions energy: -622.558 where: short stacking energy: -278.694 Base-Backbone interact. energy: -0.491 local terms energy: -305.478074 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -47.828 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -888.079926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.079926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.601150 (E_RNA) where: Base-Base interactions energy: -623.201 where: short stacking energy: -277.113 Base-Backbone interact. energy: -0.174 local terms energy: -265.226999 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -73.274 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1148.528061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.528061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.082257 (E_RNA) where: Base-Base interactions energy: -783.600 where: short stacking energy: -345.144 Base-Backbone interact. energy: -0.397 local terms energy: -365.085973 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -73.275 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -103.312 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1117.557357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.557357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.931231 (E_RNA) where: Base-Base interactions energy: -775.151 where: short stacking energy: -332.220 Base-Backbone interact. energy: -0.479 local terms energy: -342.301876 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -69.404 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -99.242 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1073.937155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.937155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.321531 (E_RNA) where: Base-Base interactions energy: -735.751 where: short stacking energy: -334.844 Base-Backbone interact. energy: 0.896 local terms energy: -339.466386 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -70.941 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -101.219 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1033.032545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.032545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.494095 (E_RNA) where: Base-Base interactions energy: -710.573 where: short stacking energy: -310.725 Base-Backbone interact. energy: -1.379 local terms energy: -321.542274 where: bonds (distance) C4'-P energy: -66.638 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -85.396 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1033.856040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.856040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.211018 (E_RNA) where: Base-Base interactions energy: -725.314 where: short stacking energy: -331.728 Base-Backbone interact. energy: 0.033 local terms energy: -308.929646 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -68.553 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -95.384 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -938.104755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.104755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.717502 (E_RNA) where: Base-Base interactions energy: -626.520 where: short stacking energy: -265.513 Base-Backbone interact. energy: -0.871 local terms energy: -311.327227 where: bonds (distance) C4'-P energy: -66.113 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -961.378126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.378126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.704709 (E_RNA) where: Base-Base interactions energy: -660.394 where: short stacking energy: -292.491 Base-Backbone interact. energy: -0.319 local terms energy: -300.991827 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -61.171 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -92.036 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -921.476750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.476750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.356648 (E_RNA) where: Base-Base interactions energy: -654.156 where: short stacking energy: -284.890 Base-Backbone interact. energy: -0.985 local terms energy: -267.216463 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -74.005 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -912.405665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.405665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.083109 (E_RNA) where: Base-Base interactions energy: -630.440 where: short stacking energy: -288.378 Base-Backbone interact. energy: -0.376 local terms energy: -282.267194 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -67.998 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -82.761 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -865.762629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.762629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.764079 (E_RNA) where: Base-Base interactions energy: -601.563 where: short stacking energy: -268.654 Base-Backbone interact. energy: 0.493 local terms energy: -265.694306 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -74.221 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1151.771731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.771731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.179468 (E_RNA) where: Base-Base interactions energy: -789.816 where: short stacking energy: -368.733 Base-Backbone interact. energy: -0.685 local terms energy: -361.677708 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -80.047 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -105.425 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1109.974600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.974600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.502575 (E_RNA) where: Base-Base interactions energy: -763.314 where: short stacking energy: -361.912 Base-Backbone interact. energy: 0.435 local terms energy: -347.623688 where: bonds (distance) C4'-P energy: -65.815 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -73.986 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -98.002 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1114.862538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.862538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.202409 (E_RNA) where: Base-Base interactions energy: -768.648 where: short stacking energy: -348.338 Base-Backbone interact. energy: -0.658 local terms energy: -345.896499 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -69.931 flat angles C4'-P-C4' energy: -62.380 flat angles P-C4'-P energy: -53.510 tors. eta vs tors. theta energy: -96.014 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1056.335844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.335844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.593378 (E_RNA) where: Base-Base interactions energy: -719.216 where: short stacking energy: -327.755 Base-Backbone interact. energy: -1.346 local terms energy: -336.031946 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -94.607 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1001.705582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.705582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.962203 (E_RNA) where: Base-Base interactions energy: -688.477 where: short stacking energy: -314.136 Base-Backbone interact. energy: -1.708 local terms energy: -311.778007 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -91.122 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -993.288652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.288652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.396962 (E_RNA) where: Base-Base interactions energy: -676.827 where: short stacking energy: -305.206 Base-Backbone interact. energy: -1.176 local terms energy: -316.394457 where: bonds (distance) C4'-P energy: -68.805 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -88.019 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -913.015976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.015976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.676676 (E_RNA) where: Base-Base interactions energy: -634.380 where: short stacking energy: -265.661 Base-Backbone interact. energy: 1.409 local terms energy: -280.705880 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -55.082 tors. eta vs tors. theta energy: -68.252 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -954.774750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.774750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.822288 (E_RNA) where: Base-Base interactions energy: -660.647 where: short stacking energy: -297.481 Base-Backbone interact. energy: -0.630 local terms energy: -294.545308 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -82.660 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -892.567778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.567778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.625546 (E_RNA) where: Base-Base interactions energy: -619.162 where: short stacking energy: -271.288 Base-Backbone interact. energy: -1.007 local terms energy: -273.456373 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -74.909 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -839.867543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.867543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.799251 (E_RNA) where: Base-Base interactions energy: -573.116 where: short stacking energy: -252.006 Base-Backbone interact. energy: -0.485 local terms energy: -267.198249 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -72.170 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1157.846689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.846689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.979213 (E_RNA) where: Base-Base interactions energy: -787.969 where: short stacking energy: -361.683 Base-Backbone interact. energy: 0.178 local terms energy: -370.187505 where: bonds (distance) C4'-P energy: -73.186 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -72.146 flat angles P-C4'-P energy: -53.605 tors. eta vs tors. theta energy: -104.975 Dist. restrs. and SS energy: 0.133 (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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1100.525133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.525133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.035080 (E_RNA) where: Base-Base interactions energy: -756.316 where: short stacking energy: -336.174 Base-Backbone interact. energy: -1.191 local terms energy: -343.528836 where: bonds (distance) C4'-P energy: -62.268 bonds (distance) P-C4' energy: -71.497 flat angles C4'-P-C4' energy: -71.523 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -97.461 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1078.898477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.898477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.243148 (E_RNA) where: Base-Base interactions energy: -732.628 where: short stacking energy: -343.029 Base-Backbone interact. energy: -1.288 local terms energy: -345.327042 where: bonds (distance) C4'-P energy: -62.386 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -51.688 tors. eta vs tors. theta energy: -100.146 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1072.033735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.033735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.253259 (E_RNA) where: Base-Base interactions energy: -740.599 where: short stacking energy: -317.701 Base-Backbone interact. energy: -0.863 local terms energy: -330.791459 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -97.607 Dist. restrs. and SS energy: 0.220 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1016.684562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.684562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.697274 (E_RNA) where: Base-Base interactions energy: -693.244 where: short stacking energy: -318.495 Base-Backbone interact. energy: -0.356 local terms energy: -324.096730 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -75.712 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -94.052 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -982.115862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.115862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.989581 (E_RNA) where: Base-Base interactions energy: -684.530 where: short stacking energy: -308.994 Base-Backbone interact. energy: -1.041 local terms energy: -297.417886 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -66.609 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -84.747 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -973.604347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.604347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.578104 (E_RNA) where: Base-Base interactions energy: -649.721 where: short stacking energy: -307.054 Base-Backbone interact. energy: 2.636 local terms energy: -327.492755 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -52.837 tors. eta vs tors. theta energy: -90.404 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -900.266631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.266631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.040914 (E_RNA) where: Base-Base interactions energy: -630.004 where: short stacking energy: -269.583 Base-Backbone interact. energy: 1.363 local terms energy: -272.400490 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -62.523 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -853.565651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.565651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.104736 (E_RNA) where: Base-Base interactions energy: -611.159 where: short stacking energy: -268.586 Base-Backbone interact. energy: -1.582 local terms energy: -243.364076 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -66.854 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -820.488027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.488027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.286923 (E_RNA) where: Base-Base interactions energy: -570.873 where: short stacking energy: -243.884 Base-Backbone interact. energy: 1.278 local terms energy: -251.691891 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1123.334702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.334702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.657949 (E_RNA) where: Base-Base interactions energy: -756.231 where: short stacking energy: -350.355 Base-Backbone interact. energy: -0.318 local terms energy: -367.108901 where: bonds (distance) C4'-P energy: -71.307 bonds (distance) P-C4' energy: -66.412 flat angles C4'-P-C4' energy: -74.099 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -101.165 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1130.214655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.214655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.270994 (E_RNA) where: Base-Base interactions energy: -781.393 where: short stacking energy: -364.062 Base-Backbone interact. energy: -1.278 local terms energy: -347.599912 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -62.039 flat angles C4'-P-C4' energy: -72.176 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -106.794 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1067.246837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.246837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.978396 (E_RNA) where: Base-Base interactions energy: -720.797 where: short stacking energy: -341.120 Base-Backbone interact. energy: -0.756 local terms energy: -346.425107 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -66.170 flat angles C4'-P-C4' energy: -76.151 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -96.821 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1080.012134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.012134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.556919 (E_RNA) where: Base-Base interactions energy: -766.709 where: short stacking energy: -347.881 Base-Backbone interact. energy: 0.195 local terms energy: -314.042671 where: bonds (distance) C4'-P energy: -55.323 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -44.823 tors. eta vs tors. theta energy: -98.274 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1005.455610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.455610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.130875 (E_RNA) where: Base-Base interactions energy: -698.360 where: short stacking energy: -318.088 Base-Backbone interact. energy: -0.715 local terms energy: -307.056595 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -91.880 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -989.179887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.179887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.943830 (E_RNA) where: Base-Base interactions energy: -688.064 where: short stacking energy: -303.690 Base-Backbone interact. energy: -2.356 local terms energy: -299.523808 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -67.494 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -85.020 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -951.745820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.745820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.455118 (E_RNA) where: Base-Base interactions energy: -677.884 where: short stacking energy: -290.610 Base-Backbone interact. energy: -0.447 local terms energy: -274.123537 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -74.417 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -867.175419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.175419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.987314 (E_RNA) where: Base-Base interactions energy: -614.322 where: short stacking energy: -265.623 Base-Backbone interact. energy: -1.173 local terms energy: -254.492501 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -862.494339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.494339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.582894 (E_RNA) where: Base-Base interactions energy: -606.560 where: short stacking energy: -271.533 Base-Backbone interact. energy: 0.982 local terms energy: -260.005308 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -848.524077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.524077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.533104 (E_RNA) where: Base-Base interactions energy: -596.175 where: short stacking energy: -252.755 Base-Backbone interact. energy: -1.018 local terms energy: -254.340647 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -75.929 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1153.235038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.235038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.818746 (E_RNA) where: Base-Base interactions energy: -781.958 where: short stacking energy: -365.356 Base-Backbone interact. energy: -0.959 local terms energy: -370.901678 where: bonds (distance) C4'-P energy: -69.986 bonds (distance) P-C4' energy: -57.845 flat angles C4'-P-C4' energy: -78.449 flat angles P-C4'-P energy: -56.644 tors. eta vs tors. theta energy: -107.978 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1106.135446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.135446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.760956 (E_RNA) where: Base-Base interactions energy: -755.598 where: short stacking energy: -353.549 Base-Backbone interact. energy: -0.310 local terms energy: -350.853733 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -75.413 flat angles P-C4'-P energy: -55.808 tors. eta vs tors. theta energy: -95.620 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1082.673328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.673328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.140663 (E_RNA) where: Base-Base interactions energy: -745.644 where: short stacking energy: -331.629 Base-Backbone interact. energy: -0.669 local terms energy: -336.827645 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -72.567 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -95.159 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1053.272550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.272550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.565115 (E_RNA) where: Base-Base interactions energy: -710.482 where: short stacking energy: -334.943 Base-Backbone interact. energy: 0.059 local terms energy: -343.142345 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -99.577 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1008.305340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.305340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.746925 (E_RNA) where: Base-Base interactions energy: -691.827 where: short stacking energy: -300.139 Base-Backbone interact. energy: -0.681 local terms energy: -316.238366 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -84.674 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1021.763026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.763026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.178036 (E_RNA) where: Base-Base interactions energy: -712.467 where: short stacking energy: -309.317 Base-Backbone interact. energy: -0.732 local terms energy: -309.979432 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -70.085 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -93.938 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -987.241674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.241674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.650998 (E_RNA) where: Base-Base interactions energy: -690.596 where: short stacking energy: -288.028 Base-Backbone interact. energy: -0.544 local terms energy: -296.511799 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -65.357 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -82.296 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -896.532830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.532830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.048408 (E_RNA) where: Base-Base interactions energy: -615.754 where: short stacking energy: -263.104 Base-Backbone interact. energy: -2.229 local terms energy: -280.065113 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -71.168 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -882.410751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.410751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.224287 (E_RNA) where: Base-Base interactions energy: -617.877 where: short stacking energy: -271.295 Base-Backbone interact. energy: -0.316 local terms energy: -265.030358 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -76.321 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -861.585998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.585998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.672828 (E_RNA) where: Base-Base interactions energy: -576.751 where: short stacking energy: -255.597 Base-Backbone interact. energy: -0.954 local terms energy: -284.968533 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -79.331 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1136.906279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.906279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.596633 (E_RNA) where: Base-Base interactions energy: -773.041 where: short stacking energy: -369.437 Base-Backbone interact. energy: 0.895 local terms energy: -365.451253 where: bonds (distance) C4'-P energy: -69.205 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -101.532 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1113.313468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.313468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.591380 (E_RNA) where: Base-Base interactions energy: -758.212 where: short stacking energy: -342.949 Base-Backbone interact. energy: -0.863 local terms energy: -354.516779 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -78.680 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -103.309 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1103.370795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.370795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.686305 (E_RNA) where: Base-Base interactions energy: -753.968 where: short stacking energy: -334.631 Base-Backbone interact. energy: -0.731 local terms energy: -348.987300 where: bonds (distance) C4'-P energy: -70.620 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -73.550 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -96.070 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1044.195274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.195274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.420999 (E_RNA) where: Base-Base interactions energy: -718.739 where: short stacking energy: -332.519 Base-Backbone interact. energy: -0.312 local terms energy: -325.370030 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -89.678 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1001.543022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.543022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.388000 (E_RNA) where: Base-Base interactions energy: -683.925 where: short stacking energy: -321.345 Base-Backbone interact. energy: -0.357 local terms energy: -318.105920 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -70.668 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -94.420 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1024.238895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.238895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.579483 (E_RNA) where: Base-Base interactions energy: -690.552 where: short stacking energy: -324.721 Base-Backbone interact. energy: -1.098 local terms energy: -332.929165 where: bonds (distance) C4'-P energy: -60.444 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -73.745 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -97.793 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -938.315439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.315439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.671794 (E_RNA) where: Base-Base interactions energy: -632.753 where: short stacking energy: -274.643 Base-Backbone interact. energy: -0.674 local terms energy: -306.245036 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -79.479 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -886.796268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.796268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.264369 (E_RNA) where: Base-Base interactions energy: -607.951 where: short stacking energy: -265.237 Base-Backbone interact. energy: 0.029 local terms energy: -279.342191 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -72.462 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -894.022444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.022444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.758945 (E_RNA) where: Base-Base interactions energy: -622.469 where: short stacking energy: -270.411 Base-Backbone interact. energy: -0.146 local terms energy: -272.143600 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -77.383 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -864.707209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.707209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.774468 (E_RNA) where: Base-Base interactions energy: -604.051 where: short stacking energy: -254.905 Base-Backbone interact. energy: -1.626 local terms energy: -260.097383 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -65.285 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1124.456072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.456072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.626370 (E_RNA) where: Base-Base interactions energy: -767.901 where: short stacking energy: -349.451 Base-Backbone interact. energy: -0.152 local terms energy: -356.572879 where: bonds (distance) C4'-P energy: -66.970 bonds (distance) P-C4' energy: -67.976 flat angles C4'-P-C4' energy: -71.743 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -104.266 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1114.058315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.058315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.648319 (E_RNA) where: Base-Base interactions energy: -773.307 where: short stacking energy: -361.991 Base-Backbone interact. energy: -0.142 local terms energy: -341.198735 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -70.968 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -101.227 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1077.124482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.124482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.378697 (E_RNA) where: Base-Base interactions energy: -733.284 where: short stacking energy: -329.121 Base-Backbone interact. energy: 2.260 local terms energy: -346.354574 where: bonds (distance) C4'-P energy: -61.968 bonds (distance) P-C4' energy: -64.370 flat angles C4'-P-C4' energy: -70.396 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -101.190 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1056.421334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.421334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.212820 (E_RNA) where: Base-Base interactions energy: -731.851 where: short stacking energy: -320.232 Base-Backbone interact. energy: 0.450 local terms energy: -325.812344 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -64.653 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -91.089 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1012.418292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.418292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.588841 (E_RNA) where: Base-Base interactions energy: -703.504 where: short stacking energy: -322.148 Base-Backbone interact. energy: 0.203 local terms energy: -309.287792 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -63.269 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -47.214 tors. eta vs tors. theta energy: -87.943 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -996.099768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.099768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.817755 (E_RNA) where: Base-Base interactions energy: -685.344 where: short stacking energy: -302.748 Base-Backbone interact. energy: -0.926 local terms energy: -310.547764 where: bonds (distance) C4'-P energy: -58.437 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -89.813 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -942.648056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.648056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.225303 (E_RNA) where: Base-Base interactions energy: -659.307 where: short stacking energy: -288.217 Base-Backbone interact. energy: -0.948 local terms energy: -282.970947 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -77.865 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -963.705850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.705850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.184560 (E_RNA) where: Base-Base interactions energy: -654.508 where: short stacking energy: -288.724 Base-Backbone interact. energy: -0.023 local terms energy: -309.653400 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -55.686 tors. eta vs tors. theta energy: -90.080 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -890.020427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.020427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.606295 (E_RNA) where: Base-Base interactions energy: -631.378 where: short stacking energy: -274.142 Base-Backbone interact. energy: -0.064 local terms energy: -259.164523 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -843.594174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.594174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.444432 (E_RNA) where: Base-Base interactions energy: -576.242 where: short stacking energy: -248.288 Base-Backbone interact. energy: 1.710 local terms energy: -269.912305 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -59.508 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -71.832 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1139.403381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.403381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.808155 (E_RNA) where: Base-Base interactions energy: -774.175 where: short stacking energy: -362.390 Base-Backbone interact. energy: -0.348 local terms energy: -365.284607 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -69.662 flat angles C4'-P-C4' energy: -75.900 flat angles P-C4'-P energy: -54.741 tors. eta vs tors. theta energy: -106.468 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1100.047294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.047294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.199468 (E_RNA) where: Base-Base interactions energy: -757.121 where: short stacking energy: -348.439 Base-Backbone interact. energy: -1.070 local terms energy: -342.008437 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -68.567 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -97.786 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1071.540909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.540909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.875328 (E_RNA) where: Base-Base interactions energy: -741.523 where: short stacking energy: -331.983 Base-Backbone interact. energy: -0.124 local terms energy: -331.229088 where: bonds (distance) C4'-P energy: -67.065 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -98.591 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1071.343929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.343929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.691043 (E_RNA) where: Base-Base interactions energy: -736.965 where: short stacking energy: -331.092 Base-Backbone interact. energy: -0.234 local terms energy: -334.491502 where: bonds (distance) C4'-P energy: -67.335 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -72.650 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -93.140 Dist. restrs. and SS energy: 0.347 (S_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: 15 Temperature: 1.100000 Total energy: -1054.906548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.906548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.337009 (E_RNA) where: Base-Base interactions energy: -725.350 where: short stacking energy: -330.258 Base-Backbone interact. energy: -0.175 local terms energy: -330.812506 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -73.618 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -91.945 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -982.882750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.882750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.777652 (E_RNA) where: Base-Base interactions energy: -677.721 where: short stacking energy: -282.424 Base-Backbone interact. energy: -0.726 local terms energy: -305.330677 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -53.394 tors. eta vs tors. theta energy: -84.882 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -987.078679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.078679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.089511 (E_RNA) where: Base-Base interactions energy: -662.352 where: short stacking energy: -312.422 Base-Backbone interact. energy: -0.909 local terms energy: -324.828123 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -72.210 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -93.355 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -963.482959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.482959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.813880 (E_RNA) where: Base-Base interactions energy: -666.951 where: short stacking energy: -301.857 Base-Backbone interact. energy: -0.271 local terms energy: -297.591281 where: bonds (distance) C4'-P energy: -57.841 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -86.639 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -909.218788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.218788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.206349 (E_RNA) where: Base-Base interactions energy: -627.932 where: short stacking energy: -274.277 Base-Backbone interact. energy: -1.014 local terms energy: -282.260364 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -64.769 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -79.480 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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -819.459116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.459116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.234968 (E_RNA) where: Base-Base interactions energy: -560.614 where: short stacking energy: -227.930 Base-Backbone interact. energy: -0.753 local terms energy: -258.868026 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -60.254 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1141.644358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.644358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.911027 (E_RNA) where: Base-Base interactions energy: -777.146 where: short stacking energy: -356.677 Base-Backbone interact. energy: -2.335 local terms energy: -362.430057 where: bonds (distance) C4'-P energy: -58.262 bonds (distance) P-C4' energy: -60.204 flat angles C4'-P-C4' energy: -78.075 flat angles P-C4'-P energy: -56.982 tors. eta vs tors. theta energy: -108.907 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1132.370524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.370524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.794587 (E_RNA) where: Base-Base interactions energy: -778.040 where: short stacking energy: -357.154 Base-Backbone interact. energy: -0.579 local terms energy: -354.175715 where: bonds (distance) C4'-P energy: -65.150 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -71.722 flat angles P-C4'-P energy: -57.672 tors. eta vs tors. theta energy: -95.946 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1083.304933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.304933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.969387 (E_RNA) where: Base-Base interactions energy: -734.266 where: short stacking energy: -328.968 Base-Backbone interact. energy: -1.279 local terms energy: -348.424134 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -72.561 flat angles P-C4'-P energy: -58.020 tors. eta vs tors. theta energy: -92.214 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1062.936564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.936564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.445670 (E_RNA) where: Base-Base interactions energy: -734.007 where: short stacking energy: -340.510 Base-Backbone interact. energy: -0.217 local terms energy: -329.221325 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -58.857 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -96.160 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1009.455498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.455498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.199764 (E_RNA) where: Base-Base interactions energy: -703.543 where: short stacking energy: -314.830 Base-Backbone interact. energy: -0.471 local terms energy: -306.185483 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -68.544 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -95.975 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1011.673412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.673412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.266185 (E_RNA) where: Base-Base interactions energy: -687.440 where: short stacking energy: -309.505 Base-Backbone interact. energy: 0.024 local terms energy: -325.850433 where: bonds (distance) C4'-P energy: -61.550 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -54.117 tors. eta vs tors. theta energy: -89.546 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -959.750408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.750408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.613938 (E_RNA) where: Base-Base interactions energy: -670.551 where: short stacking energy: -310.678 Base-Backbone interact. energy: 2.562 local terms energy: -292.625669 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -93.456 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -925.963695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.963695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.277694 (E_RNA) where: Base-Base interactions energy: -643.225 where: short stacking energy: -271.219 Base-Backbone interact. energy: 4.259 local terms energy: -289.311775 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -75.577 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: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -953.000002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.000002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.192431 (E_RNA) where: Base-Base interactions energy: -656.690 where: short stacking energy: -293.365 Base-Backbone interact. energy: -0.217 local terms energy: -297.285940 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -91.023 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -852.986553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.986553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.789687 (E_RNA) where: Base-Base interactions energy: -577.789 where: short stacking energy: -239.054 Base-Backbone interact. energy: -1.131 local terms energy: -275.869951 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -65.553 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1129.435123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.435123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.998015 (E_RNA) where: Base-Base interactions energy: -767.504 where: short stacking energy: -366.225 Base-Backbone interact. energy: -1.247 local terms energy: -361.247029 where: bonds (distance) C4'-P energy: -66.112 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -76.751 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -108.246 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1103.630573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.630573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.975397 (E_RNA) where: Base-Base interactions energy: -753.813 where: short stacking energy: -338.688 Base-Backbone interact. energy: -0.082 local terms energy: -350.081245 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -66.869 flat angles C4'-P-C4' energy: -71.073 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -101.341 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1084.071758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.071758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.673165 (E_RNA) where: Base-Base interactions energy: -734.451 where: short stacking energy: -336.351 Base-Backbone interact. energy: 0.366 local terms energy: -350.587376 where: bonds (distance) C4'-P energy: -67.630 bonds (distance) P-C4' energy: -62.364 flat angles C4'-P-C4' energy: -72.579 flat angles P-C4'-P energy: -49.622 tors. eta vs tors. theta energy: -98.393 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1064.018109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.018109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.331482 (E_RNA) where: Base-Base interactions energy: -728.116 where: short stacking energy: -341.142 Base-Backbone interact. energy: -0.980 local terms energy: -335.236206 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -62.250 flat angles C4'-P-C4' energy: -70.534 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -101.777 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1014.693136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.693136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.905533 (E_RNA) where: Base-Base interactions energy: -701.179 where: short stacking energy: -299.929 Base-Backbone interact. energy: -1.441 local terms energy: -312.285943 where: bonds (distance) C4'-P energy: -60.975 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -89.838 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -999.815819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.815819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.184538 (E_RNA) where: Base-Base interactions energy: -701.319 where: short stacking energy: -326.042 Base-Backbone interact. energy: -1.297 local terms energy: -297.568162 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -91.922 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -953.351818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.351818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.640342 (E_RNA) where: Base-Base interactions energy: -656.948 where: short stacking energy: -278.905 Base-Backbone interact. energy: -0.515 local terms energy: -296.177260 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -84.530 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -925.803371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.803371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.890981 (E_RNA) where: Base-Base interactions energy: -632.732 where: short stacking energy: -293.377 Base-Backbone interact. energy: 0.550 local terms energy: -294.709615 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -46.797 tors. eta vs tors. theta energy: -86.169 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -911.541392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.541392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.582160 (E_RNA) where: Base-Base interactions energy: -605.854 where: short stacking energy: -263.374 Base-Backbone interact. energy: -1.581 local terms energy: -305.147097 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -80.238 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -845.916470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.916470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.623408 (E_RNA) where: Base-Base interactions energy: -582.736 where: short stacking energy: -250.308 Base-Backbone interact. energy: 1.647 local terms energy: -267.534113 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1160.852255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.852255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.214140 (E_RNA) where: Base-Base interactions energy: -797.297 where: short stacking energy: -363.665 Base-Backbone interact. energy: -1.432 local terms energy: -362.485567 where: bonds (distance) C4'-P energy: -61.026 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -58.330 tors. eta vs tors. theta energy: -108.637 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1120.721232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.721232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.880693 (E_RNA) where: Base-Base interactions energy: -767.905 where: short stacking energy: -353.564 Base-Backbone interact. energy: -0.629 local terms energy: -352.346850 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -71.124 flat angles P-C4'-P energy: -57.145 tors. eta vs tors. theta energy: -98.519 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1083.021237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.021237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.338057 (E_RNA) where: Base-Base interactions energy: -740.090 where: short stacking energy: -350.055 Base-Backbone interact. energy: -0.892 local terms energy: -342.356660 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -102.798 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1081.074219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.074219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.911379 (E_RNA) where: Base-Base interactions energy: -747.665 where: short stacking energy: -336.327 Base-Backbone interact. energy: -1.174 local terms energy: -333.072511 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -71.189 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -94.140 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1020.727675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.727675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.020411 (E_RNA) where: Base-Base interactions energy: -678.439 where: short stacking energy: -309.818 Base-Backbone interact. energy: 0.185 local terms energy: -342.766025 where: bonds (distance) C4'-P energy: -69.965 bonds (distance) P-C4' energy: -68.794 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -93.325 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -997.235683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.235683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.874697 (E_RNA) where: Base-Base interactions energy: -683.126 where: short stacking energy: -298.558 Base-Backbone interact. energy: -0.851 local terms energy: -313.897412 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -74.521 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -77.696 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -978.386512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.386512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.883344 (E_RNA) where: Base-Base interactions energy: -689.321 where: short stacking energy: -311.210 Base-Backbone interact. energy: -0.443 local terms energy: -289.120223 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -67.432 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -81.623 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -927.700409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.700409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.965834 (E_RNA) where: Base-Base interactions energy: -639.487 where: short stacking energy: -275.390 Base-Backbone interact. energy: -0.633 local terms energy: -288.844990 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -79.523 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -858.368710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.368710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.495776 (E_RNA) where: Base-Base interactions energy: -603.779 where: short stacking energy: -257.023 Base-Backbone interact. energy: -1.653 local terms energy: -254.063987 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -887.261383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.261383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.159257 (E_RNA) where: Base-Base interactions energy: -613.324 where: short stacking energy: -261.331 Base-Backbone interact. energy: 1.582 local terms energy: -276.417070 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1148.209868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.209868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.715444 (E_RNA) where: Base-Base interactions energy: -778.811 where: short stacking energy: -357.328 Base-Backbone interact. energy: -1.146 local terms energy: -368.758507 where: bonds (distance) C4'-P energy: -65.325 bonds (distance) P-C4' energy: -66.301 flat angles C4'-P-C4' energy: -72.334 flat angles P-C4'-P energy: -59.470 tors. eta vs tors. theta energy: -105.329 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1094.986025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.986025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.937410 (E_RNA) where: Base-Base interactions energy: -745.837 where: short stacking energy: -353.854 Base-Backbone interact. energy: -1.434 local terms energy: -348.666276 where: bonds (distance) C4'-P energy: -59.778 bonds (distance) P-C4' energy: -65.652 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -101.995 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1103.296251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.296251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.771372 (E_RNA) where: Base-Base interactions energy: -760.718 where: short stacking energy: -347.057 Base-Backbone interact. energy: 0.281 local terms energy: -343.334484 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -69.500 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -97.837 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1060.742807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.742807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.159514 (E_RNA) where: Base-Base interactions energy: -728.818 where: short stacking energy: -325.479 Base-Backbone interact. energy: 1.494 local terms energy: -334.835310 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -63.977 flat angles C4'-P-C4' energy: -71.239 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -98.039 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1035.937843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.937843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.570913 (E_RNA) where: Base-Base interactions energy: -712.597 where: short stacking energy: -326.997 Base-Backbone interact. energy: -1.063 local terms energy: -322.911327 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -67.364 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -93.843 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -988.167068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.167068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.505715 (E_RNA) where: Base-Base interactions energy: -666.522 where: short stacking energy: -305.618 Base-Backbone interact. energy: -0.243 local terms energy: -322.741505 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -63.630 flat angles P-C4'-P energy: -56.307 tors. eta vs tors. theta energy: -88.079 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -986.423952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.423952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.241748 (E_RNA) where: Base-Base interactions energy: -676.042 where: short stacking energy: -300.935 Base-Backbone interact. energy: 0.865 local terms energy: -312.064075 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -87.696 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -956.495390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.495390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.892935 (E_RNA) where: Base-Base interactions energy: -655.159 where: short stacking energy: -283.484 Base-Backbone interact. energy: -0.780 local terms energy: -300.953883 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -51.212 tors. eta vs tors. theta energy: -84.379 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -841.860992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.860992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.317951 (E_RNA) where: Base-Base interactions energy: -581.669 where: short stacking energy: -253.740 Base-Backbone interact. energy: 0.658 local terms energy: -262.306733 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -62.534 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -909.043936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.043936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.058838 (E_RNA) where: Base-Base interactions energy: -639.624 where: short stacking energy: -278.781 Base-Backbone interact. energy: -1.958 local terms energy: -269.476960 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -87.942 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1148.945077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.945077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.217964 (E_RNA) where: Base-Base interactions energy: -781.291 where: short stacking energy: -361.587 Base-Backbone interact. energy: -0.938 local terms energy: -366.988952 where: bonds (distance) C4'-P energy: -64.819 bonds (distance) P-C4' energy: -71.929 flat angles C4'-P-C4' energy: -74.031 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -105.957 Dist. restrs. and SS energy: 0.273 (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: 20 Temperature: 0.950000 Total energy: -1100.314348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.314348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.634016 (E_RNA) where: Base-Base interactions energy: -748.588 where: short stacking energy: -349.990 Base-Backbone interact. energy: -1.056 local terms energy: -350.990899 where: bonds (distance) C4'-P energy: -71.824 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -80.721 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -99.716 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1103.519734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.519734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.962747 (E_RNA) where: Base-Base interactions energy: -743.731 where: short stacking energy: -345.334 Base-Backbone interact. energy: -0.252 local terms energy: -359.979952 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -67.547 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -54.560 tors. eta vs tors. theta energy: -104.111 Dist. restrs. and SS energy: 0.443 (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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1035.187749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.187749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.646203 (E_RNA) where: Base-Base interactions energy: -703.027 where: short stacking energy: -321.970 Base-Backbone interact. energy: -2.066 local terms energy: -330.553143 where: bonds (distance) C4'-P energy: -65.653 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -70.056 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -92.123 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1016.767490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.767490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.036449 (E_RNA) where: Base-Base interactions energy: -716.156 where: short stacking energy: -323.831 Base-Backbone interact. energy: 0.325 local terms energy: -301.205790 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -90.822 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1010.786236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.786236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.377071 (E_RNA) where: Base-Base interactions energy: -702.625 where: short stacking energy: -305.771 Base-Backbone interact. energy: -0.557 local terms energy: -308.195461 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -72.321 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -88.889 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -968.534844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.534844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.067994 (E_RNA) where: Base-Base interactions energy: -655.801 where: short stacking energy: -297.638 Base-Backbone interact. energy: -0.916 local terms energy: -316.350910 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -87.270 Dist. restrs. and SS energy: 4.533 (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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -945.169781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.169781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.117275 (E_RNA) where: Base-Base interactions energy: -643.324 where: short stacking energy: -267.492 Base-Backbone interact. energy: -0.234 local terms energy: -303.558736 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -87.130 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -893.521571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.521571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.897723 (E_RNA) where: Base-Base interactions energy: -625.571 where: short stacking energy: -250.516 Base-Backbone interact. energy: -0.437 local terms energy: -268.890287 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -66.591 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -69.095 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -816.189541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.189541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.147101 (E_RNA) where: Base-Base interactions energy: -561.778 where: short stacking energy: -235.465 Base-Backbone interact. energy: -0.819 local terms energy: -254.549328 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1152.888624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.888624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.107675 (E_RNA) where: Base-Base interactions energy: -785.078 where: short stacking energy: -357.435 Base-Backbone interact. energy: -0.781 local terms energy: -367.249337 where: bonds (distance) C4'-P energy: -68.413 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -74.150 flat angles P-C4'-P energy: -61.448 tors. eta vs tors. theta energy: -100.953 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1123.054599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.054599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.784377 (E_RNA) where: Base-Base interactions energy: -755.311 where: short stacking energy: -340.415 Base-Backbone interact. energy: -0.528 local terms energy: -367.946144 where: bonds (distance) C4'-P energy: -67.390 bonds (distance) P-C4' energy: -73.174 flat angles C4'-P-C4' energy: -76.356 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -98.843 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1085.412346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.412346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.995943 (E_RNA) where: Base-Base interactions energy: -746.484 where: short stacking energy: -352.017 Base-Backbone interact. energy: -3.941 local terms energy: -335.570845 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -96.948 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1045.331274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.331274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.774255 (E_RNA) where: Base-Base interactions energy: -723.772 where: short stacking energy: -328.997 Base-Backbone interact. energy: -0.186 local terms energy: -321.816011 where: bonds (distance) C4'-P energy: -61.841 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -47.532 tors. eta vs tors. theta energy: -92.555 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1022.305161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.305161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.048615 (E_RNA) where: Base-Base interactions energy: -697.991 where: short stacking energy: -323.104 Base-Backbone interact. energy: -0.032 local terms energy: -325.025469 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -66.862 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -91.965 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1028.251004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.251004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.587905 (E_RNA) where: Base-Base interactions energy: -705.236 where: short stacking energy: -340.932 Base-Backbone interact. energy: -0.851 local terms energy: -322.500800 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -99.134 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -966.005362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.005362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.552152 (E_RNA) where: Base-Base interactions energy: -667.311 where: short stacking energy: -293.999 Base-Backbone interact. energy: -0.046 local terms energy: -299.195211 where: bonds (distance) C4'-P energy: -59.653 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -64.255 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -83.010 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -945.759679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.759679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.302694 (E_RNA) where: Base-Base interactions energy: -655.933 where: short stacking energy: -289.469 Base-Backbone interact. energy: -0.445 local terms energy: -289.924447 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -67.377 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -82.158 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -883.242556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.242556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.230842 (E_RNA) where: Base-Base interactions energy: -597.003 where: short stacking energy: -248.729 Base-Backbone interact. energy: -0.460 local terms energy: -286.767253 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -70.962 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -72.321 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -785.028187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.028187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.688511 (E_RNA) where: Base-Base interactions energy: -530.122 where: short stacking energy: -229.868 Base-Backbone interact. energy: 0.245 local terms energy: -256.811929 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -58.939 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -57.978 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: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1144.396726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.396726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.765765 (E_RNA) where: Base-Base interactions energy: -769.240 where: short stacking energy: -367.068 Base-Backbone interact. energy: -0.187 local terms energy: -375.338664 where: bonds (distance) C4'-P energy: -68.309 bonds (distance) P-C4' energy: -73.727 flat angles C4'-P-C4' energy: -76.396 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -105.535 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1115.493024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.493024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.650612 (E_RNA) where: Base-Base interactions energy: -761.356 where: short stacking energy: -344.958 Base-Backbone interact. energy: -0.975 local terms energy: -353.319942 where: bonds (distance) C4'-P energy: -60.762 bonds (distance) P-C4' energy: -72.648 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -97.278 Dist. restrs. and SS energy: 0.158 (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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1083.737510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.737510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.962821 (E_RNA) where: Base-Base interactions energy: -744.479 where: short stacking energy: -337.655 Base-Backbone interact. energy: -0.753 local terms energy: -338.730847 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -71.279 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -93.985 Dist. restrs. and SS energy: 0.225 (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: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1040.428028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.428028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.457018 (E_RNA) where: Base-Base interactions energy: -731.073 where: short stacking energy: -342.716 Base-Backbone interact. energy: -0.862 local terms energy: -309.521795 where: bonds (distance) C4'-P energy: -66.344 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -64.845 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -93.561 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1039.866698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.866698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.137579 (E_RNA) where: Base-Base interactions energy: -706.098 where: short stacking energy: -314.534 Base-Backbone interact. energy: -0.583 local terms energy: -334.456087 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -92.817 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -988.656727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.656727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.458864 (E_RNA) where: Base-Base interactions energy: -667.783 where: short stacking energy: -303.505 Base-Backbone interact. energy: -0.362 local terms energy: -321.314187 where: bonds (distance) C4'-P energy: -66.868 bonds (distance) P-C4' energy: -64.831 flat angles C4'-P-C4' energy: -67.207 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -83.337 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -982.251059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.251059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.066084 (E_RNA) where: Base-Base interactions energy: -654.429 where: short stacking energy: -298.875 Base-Backbone interact. energy: 0.432 local terms energy: -329.068588 where: bonds (distance) C4'-P energy: -65.159 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -87.774 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -931.110172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.110172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.216455 (E_RNA) where: Base-Base interactions energy: -652.824 where: short stacking energy: -292.101 Base-Backbone interact. energy: -1.825 local terms energy: -277.567031 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -79.577 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -888.671399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.671399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.532484 (E_RNA) where: Base-Base interactions energy: -631.216 where: short stacking energy: -270.483 Base-Backbone interact. energy: -1.312 local terms energy: -257.004141 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -70.007 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -810.957502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.957502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.172621 (E_RNA) where: Base-Base interactions energy: -576.565 where: short stacking energy: -243.210 Base-Backbone interact. energy: -1.304 local terms energy: -234.303689 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -61.584 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1142.710457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.710457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.198276 (E_RNA) where: Base-Base interactions energy: -789.966 where: short stacking energy: -378.142 Base-Backbone interact. energy: -1.097 local terms energy: -352.135247 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -78.112 flat angles P-C4'-P energy: -47.192 tors. eta vs tors. theta energy: -106.834 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1116.056620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.056620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.177942 (E_RNA) where: Base-Base interactions energy: -758.174 where: short stacking energy: -340.212 Base-Backbone interact. energy: -1.014 local terms energy: -356.989502 where: bonds (distance) C4'-P energy: -64.233 bonds (distance) P-C4' energy: -66.662 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -48.577 tors. eta vs tors. theta energy: -101.706 Dist. restrs. and SS energy: 0.121 (S_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: 23 Temperature: 1.000000 Total energy: -1095.766303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.766303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.316716 (E_RNA) where: Base-Base interactions energy: -749.594 where: short stacking energy: -341.009 Base-Backbone interact. energy: -1.026 local terms energy: -345.696494 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -79.400 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -94.099 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1055.211950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.211950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.266394 (E_RNA) where: Base-Base interactions energy: -725.108 where: short stacking energy: -333.341 Base-Backbone interact. energy: -0.991 local terms energy: -329.167183 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -70.808 flat angles P-C4'-P energy: -47.107 tors. eta vs tors. theta energy: -101.489 Dist. restrs. and SS energy: 0.054 (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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1022.302152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.302152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.658047 (E_RNA) where: Base-Base interactions energy: -695.249 where: short stacking energy: -317.870 Base-Backbone interact. energy: 0.083 local terms energy: -328.492044 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -54.108 tors. eta vs tors. theta energy: -92.446 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -991.411684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.411684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.750629 (E_RNA) where: Base-Base interactions energy: -693.060 where: short stacking energy: -294.920 Base-Backbone interact. energy: -0.265 local terms energy: -298.425751 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -81.724 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -964.938535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.938535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.624801 (E_RNA) where: Base-Base interactions energy: -687.562 where: short stacking energy: -295.534 Base-Backbone interact. energy: 5.971 local terms energy: -284.034463 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -69.776 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -73.579 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -901.296294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.296294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.716705 (E_RNA) where: Base-Base interactions energy: -631.104 where: short stacking energy: -255.027 Base-Backbone interact. energy: -0.494 local terms energy: -270.117997 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -896.365732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.365732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.979592 (E_RNA) where: Base-Base interactions energy: -637.342 where: short stacking energy: -275.192 Base-Backbone interact. energy: -0.905 local terms energy: -258.733258 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -74.126 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -816.813409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.813409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.305629 (E_RNA) where: Base-Base interactions energy: -577.058 where: short stacking energy: -234.093 Base-Backbone interact. energy: 6.711 local terms energy: -248.959062 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -67.097 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1133.992176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.992176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.354706 (E_RNA) where: Base-Base interactions energy: -776.836 where: short stacking energy: -359.884 Base-Backbone interact. energy: 0.719 local terms energy: -358.238250 where: bonds (distance) C4'-P energy: -63.921 bonds (distance) P-C4' energy: -66.019 flat angles C4'-P-C4' energy: -76.867 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -104.029 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1102.014836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.014836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.767580 (E_RNA) where: Base-Base interactions energy: -747.077 where: short stacking energy: -355.312 Base-Backbone interact. energy: -1.179 local terms energy: -354.510932 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -66.993 flat angles C4'-P-C4' energy: -78.169 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -101.851 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1101.998297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.998297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.469546 (E_RNA) where: Base-Base interactions energy: -750.599 where: short stacking energy: -337.053 Base-Backbone interact. energy: -0.995 local terms energy: -350.875796 where: bonds (distance) C4'-P energy: -69.103 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -68.629 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -100.564 Dist. restrs. and SS energy: 0.471 (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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1048.975631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.975631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.869422 (E_RNA) where: Base-Base interactions energy: -732.126 where: short stacking energy: -333.494 Base-Backbone interact. energy: -0.326 local terms energy: -317.417434 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -90.129 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1008.287618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.287618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.259552 (E_RNA) where: Base-Base interactions energy: -702.683 where: short stacking energy: -318.048 Base-Backbone interact. energy: 0.075 local terms energy: -306.651950 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -85.440 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -987.988515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.988515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.140543 (E_RNA) where: Base-Base interactions energy: -697.648 where: short stacking energy: -305.279 Base-Backbone interact. energy: -0.478 local terms energy: -290.013735 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -70.333 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -86.533 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -961.337572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.337572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.977442 (E_RNA) where: Base-Base interactions energy: -676.367 where: short stacking energy: -294.608 Base-Backbone interact. energy: -0.729 local terms energy: -286.880598 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -85.508 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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -928.769354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.769354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.307035 (E_RNA) where: Base-Base interactions energy: -639.670 where: short stacking energy: -277.742 Base-Backbone interact. energy: 3.556 local terms energy: -293.192423 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -69.369 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -80.497 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -907.364075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.364075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.739268 (E_RNA) where: Base-Base interactions energy: -625.860 where: short stacking energy: -273.758 Base-Backbone interact. energy: -1.636 local terms energy: -280.242977 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -76.691 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -822.246464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.246464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.516856 (E_RNA) where: Base-Base interactions energy: -574.453 where: short stacking energy: -253.059 Base-Backbone interact. energy: -0.159 local terms energy: -249.905131 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1124.247960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.247960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.350814 (E_RNA) where: Base-Base interactions energy: -764.611 where: short stacking energy: -349.794 Base-Backbone interact. energy: -0.751 local terms energy: -358.988881 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -64.172 flat angles C4'-P-C4' energy: -74.354 flat angles P-C4'-P energy: -57.962 tors. eta vs tors. theta energy: -102.131 Dist. restrs. and SS energy: 0.103 (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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1143.511808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.511808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.659991 (E_RNA) where: Base-Base interactions energy: -778.345 where: short stacking energy: -368.732 Base-Backbone interact. energy: -0.806 local terms energy: -364.509257 where: bonds (distance) C4'-P energy: -66.931 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -70.942 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -105.495 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1085.307337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.307337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.108114 (E_RNA) where: Base-Base interactions energy: -761.887 where: short stacking energy: -352.867 Base-Backbone interact. energy: 1.886 local terms energy: -326.106555 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -72.027 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -98.813 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1035.291437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.291437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.518339 (E_RNA) where: Base-Base interactions energy: -709.515 where: short stacking energy: -305.354 Base-Backbone interact. energy: 1.252 local terms energy: -327.255488 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -64.706 flat angles C4'-P-C4' energy: -73.677 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -87.782 Dist. restrs. and SS energy: 0.227 (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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1025.585255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.585255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.471754 (E_RNA) where: Base-Base interactions energy: -706.986 where: short stacking energy: -312.568 Base-Backbone interact. energy: -1.264 local terms energy: -318.222355 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -94.230 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -977.074475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.074475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.573763 (E_RNA) where: Base-Base interactions energy: -679.646 where: short stacking energy: -320.554 Base-Backbone interact. energy: -0.390 local terms energy: -297.537974 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -93.819 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -996.058057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.058057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.901783 (E_RNA) where: Base-Base interactions energy: -693.814 where: short stacking energy: -313.195 Base-Backbone interact. energy: 3.675 local terms energy: -306.762151 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -60.364 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -94.619 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -914.542165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.542165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.442202 (E_RNA) where: Base-Base interactions energy: -631.600 where: short stacking energy: -265.636 Base-Backbone interact. energy: -1.430 local terms energy: -282.412280 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -76.550 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -890.585728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.585728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.205451 (E_RNA) where: Base-Base interactions energy: -634.484 where: short stacking energy: -259.366 Base-Backbone interact. energy: -0.822 local terms energy: -255.898939 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -75.901 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -852.083081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.083081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.578030 (E_RNA) where: Base-Base interactions energy: -595.464 where: short stacking energy: -270.880 Base-Backbone interact. energy: -0.668 local terms energy: -256.446750 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1139.990481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.990481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.870472 (E_RNA) where: Base-Base interactions energy: -774.890 where: short stacking energy: -374.625 Base-Backbone interact. energy: -0.792 local terms energy: -365.188352 where: bonds (distance) C4'-P energy: -66.501 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -76.002 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -109.367 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1114.554047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.554047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.822724 (E_RNA) where: Base-Base interactions energy: -771.606 where: short stacking energy: -356.236 Base-Backbone interact. energy: 0.147 local terms energy: -343.363239 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -69.768 flat angles P-C4'-P energy: -55.574 tors. eta vs tors. theta energy: -104.866 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1066.303995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.303995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.648463 (E_RNA) where: Base-Base interactions energy: -727.070 where: short stacking energy: -334.570 Base-Backbone interact. energy: -1.587 local terms energy: -337.991439 where: bonds (distance) C4'-P energy: -58.609 bonds (distance) P-C4' energy: -64.725 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -93.720 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1085.973708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.973708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.105013 (E_RNA) where: Base-Base interactions energy: -738.961 where: short stacking energy: -317.044 Base-Backbone interact. energy: 0.054 local terms energy: -347.197777 where: bonds (distance) C4'-P energy: -72.606 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -69.842 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -95.455 Dist. restrs. and SS energy: 0.131 (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: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -971.073536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.073536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.481303 (E_RNA) where: Base-Base interactions energy: -662.344 where: short stacking energy: -305.259 Base-Backbone interact. energy: -0.279 local terms energy: -308.858937 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -66.444 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -85.239 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1000.265620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.265620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.917700 (E_RNA) where: Base-Base interactions energy: -689.819 where: short stacking energy: -309.913 Base-Backbone interact. energy: -0.959 local terms energy: -310.140235 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -67.849 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -86.580 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -971.285454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.285454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.673191 (E_RNA) where: Base-Base interactions energy: -670.566 where: short stacking energy: -299.513 Base-Backbone interact. energy: -1.109 local terms energy: -299.997982 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -66.220 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -82.180 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -928.940203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.940203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.471329 (E_RNA) where: Base-Base interactions energy: -638.000 where: short stacking energy: -286.934 Base-Backbone interact. energy: -0.096 local terms energy: -291.374846 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -77.962 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -866.300007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.300007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.029436 (E_RNA) where: Base-Base interactions energy: -605.592 where: short stacking energy: -253.146 Base-Backbone interact. energy: -0.748 local terms energy: -260.688606 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -68.714 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -873.687707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.687707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.781107 (E_RNA) where: Base-Base interactions energy: -587.919 where: short stacking energy: -258.833 Base-Backbone interact. energy: -0.009 local terms energy: -286.853154 where: bonds (distance) C4'-P energy: -52.961 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -77.591 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1144.588834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.588834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.754274 (E_RNA) where: Base-Base interactions energy: -766.550 where: short stacking energy: -375.844 Base-Backbone interact. energy: -1.333 local terms energy: -376.871220 where: bonds (distance) C4'-P energy: -64.283 bonds (distance) P-C4' energy: -68.029 flat angles C4'-P-C4' energy: -78.652 flat angles P-C4'-P energy: -55.338 tors. eta vs tors. theta energy: -110.569 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1110.562821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.562821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.871694 (E_RNA) where: Base-Base interactions energy: -756.294 where: short stacking energy: -339.942 Base-Backbone interact. energy: -0.567 local terms energy: -354.010185 where: bonds (distance) C4'-P energy: -66.797 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -72.001 flat angles P-C4'-P energy: -52.104 tors. eta vs tors. theta energy: -98.451 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1070.054470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.054470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.374657 (E_RNA) where: Base-Base interactions energy: -746.981 where: short stacking energy: -322.681 Base-Backbone interact. energy: -0.599 local terms energy: -322.794308 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -69.497 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -85.480 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1069.251368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.251368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.827183 (E_RNA) where: Base-Base interactions energy: -721.250 where: short stacking energy: -348.439 Base-Backbone interact. energy: -2.108 local terms energy: -346.468880 where: bonds (distance) C4'-P energy: -63.458 bonds (distance) P-C4' energy: -58.831 flat angles C4'-P-C4' energy: -70.528 flat angles P-C4'-P energy: -52.188 tors. eta vs tors. theta energy: -101.463 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -996.065297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.065297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.411637 (E_RNA) where: Base-Base interactions energy: -680.527 where: short stacking energy: -302.078 Base-Backbone interact. energy: 0.516 local terms energy: -316.400949 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -65.831 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -85.981 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1012.202325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.202325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.901782 (E_RNA) where: Base-Base interactions energy: -698.715 where: short stacking energy: -324.310 Base-Backbone interact. energy: -0.575 local terms energy: -315.611138 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -92.034 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -979.766743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.766743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.765592 (E_RNA) where: Base-Base interactions energy: -657.149 where: short stacking energy: -301.918 Base-Backbone interact. energy: -0.886 local terms energy: -322.730383 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -68.167 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -88.920 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -936.154128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.154128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.707084 (E_RNA) where: Base-Base interactions energy: -642.390 where: short stacking energy: -284.811 Base-Backbone interact. energy: -1.697 local terms energy: -293.620074 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -84.898 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: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -907.942751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.942751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.783823 (E_RNA) where: Base-Base interactions energy: -629.098 where: short stacking energy: -258.977 Base-Backbone interact. energy: -1.267 local terms energy: -280.419410 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -61.161 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -839.881070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.881070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.337748 (E_RNA) where: Base-Base interactions energy: -578.919 where: short stacking energy: -252.996 Base-Backbone interact. energy: -0.199 local terms energy: -261.219895 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -62.460 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1144.688204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.688204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.992200 (E_RNA) where: Base-Base interactions energy: -773.550 where: short stacking energy: -347.279 Base-Backbone interact. energy: -0.272 local terms energy: -371.169976 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -78.542 flat angles P-C4'-P energy: -58.705 tors. eta vs tors. theta energy: -103.963 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1134.182546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.182546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.617152 (E_RNA) where: Base-Base interactions energy: -768.289 where: short stacking energy: -368.096 Base-Backbone interact. energy: 3.410 local terms energy: -369.737953 where: bonds (distance) C4'-P energy: -61.084 bonds (distance) P-C4' energy: -66.967 flat angles C4'-P-C4' energy: -76.119 flat angles P-C4'-P energy: -55.372 tors. eta vs tors. theta energy: -110.196 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1089.654769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.654769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.300231 (E_RNA) where: Base-Base interactions energy: -729.488 where: short stacking energy: -339.049 Base-Backbone interact. energy: 1.154 local terms energy: -361.966096 where: bonds (distance) C4'-P energy: -64.143 bonds (distance) P-C4' energy: -66.595 flat angles C4'-P-C4' energy: -73.657 flat angles P-C4'-P energy: -59.708 tors. eta vs tors. theta energy: -97.864 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1055.048947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.048947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.605788 (E_RNA) where: Base-Base interactions energy: -723.662 where: short stacking energy: -320.295 Base-Backbone interact. energy: -0.394 local terms energy: -331.549928 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -66.959 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -96.878 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -979.089640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.089640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.268728 (E_RNA) where: Base-Base interactions energy: -664.945 where: short stacking energy: -296.675 Base-Backbone interact. energy: -0.362 local terms energy: -313.961524 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -70.094 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1018.492812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.492812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.313222 (E_RNA) where: Base-Base interactions energy: -706.417 where: short stacking energy: -320.385 Base-Backbone interact. energy: 1.369 local terms energy: -314.264973 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -48.763 tors. eta vs tors. theta energy: -90.248 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1023.067384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.067384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.470518 (E_RNA) where: Base-Base interactions energy: -694.487 where: short stacking energy: -313.396 Base-Backbone interact. energy: 2.100 local terms energy: -331.083795 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -95.997 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -930.222512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.222512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.969565 (E_RNA) where: Base-Base interactions energy: -631.216 where: short stacking energy: -268.317 Base-Backbone interact. energy: -0.569 local terms energy: -299.184135 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -71.830 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -912.914678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.914678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.559777 (E_RNA) where: Base-Base interactions energy: -641.565 where: short stacking energy: -276.708 Base-Backbone interact. energy: -0.715 local terms energy: -273.279461 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -78.159 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -849.307011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.307011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.704679 (E_RNA) where: Base-Base interactions energy: -585.541 where: short stacking energy: -255.772 Base-Backbone interact. energy: -1.029 local terms energy: -264.134963 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -66.706 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: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1145.210810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.210810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.461056 (E_RNA) where: Base-Base interactions energy: -775.385 where: short stacking energy: -363.316 Base-Backbone interact. energy: -0.297 local terms energy: -369.778881 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -75.805 flat angles P-C4'-P energy: -56.240 tors. eta vs tors. theta energy: -109.460 Dist. restrs. and SS energy: 0.250 (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: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1111.787324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.787324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.732829 (E_RNA) where: Base-Base interactions energy: -746.823 where: short stacking energy: -356.183 Base-Backbone interact. energy: -0.617 local terms energy: -365.293291 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -80.443 flat angles P-C4'-P energy: -53.385 tors. eta vs tors. theta energy: -108.229 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1082.215761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.215761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.709867 (E_RNA) where: Base-Base interactions energy: -755.748 where: short stacking energy: -357.203 Base-Backbone interact. energy: -0.381 local terms energy: -326.581048 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -108.163 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1034.665311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.665311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.253691 (E_RNA) where: Base-Base interactions energy: -704.613 where: short stacking energy: -326.295 Base-Backbone interact. energy: -0.535 local terms energy: -330.105830 where: bonds (distance) C4'-P energy: -59.971 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -63.916 flat angles P-C4'-P energy: -48.998 tors. eta vs tors. theta energy: -91.352 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1005.135100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.135100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.391564 (E_RNA) where: Base-Base interactions energy: -667.811 where: short stacking energy: -302.890 Base-Backbone interact. energy: -1.176 local terms energy: -336.405065 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -64.751 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -86.304 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -999.370618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.370618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.641263 (E_RNA) where: Base-Base interactions energy: -702.541 where: short stacking energy: -325.954 Base-Backbone interact. energy: -0.290 local terms energy: -297.810893 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -68.313 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -93.387 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -974.785173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.785173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.681768 (E_RNA) where: Base-Base interactions energy: -672.701 where: short stacking energy: -305.542 Base-Backbone interact. energy: -0.217 local terms energy: -302.763429 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -79.171 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -83.288 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -936.820246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.820246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.692123 (E_RNA) where: Base-Base interactions energy: -639.154 where: short stacking energy: -275.542 Base-Backbone interact. energy: -1.088 local terms energy: -297.449968 where: bonds (distance) C4'-P energy: -66.436 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -892.320714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.320714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.689574 (E_RNA) where: Base-Base interactions energy: -610.364 where: short stacking energy: -277.855 Base-Backbone interact. energy: -1.365 local terms energy: -281.960477 where: bonds (distance) C4'-P energy: -58.419 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -75.487 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -849.888812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.888812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.947996 (E_RNA) where: Base-Base interactions energy: -587.023 where: short stacking energy: -249.595 Base-Backbone interact. energy: 0.269 local terms energy: -264.194278 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -70.376 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1133.614677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.614677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.999023 (E_RNA) where: Base-Base interactions energy: -788.911 where: short stacking energy: -360.604 Base-Backbone interact. energy: 0.995 local terms energy: -346.082899 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -68.977 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -95.096 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1117.646811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.646811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.417225 (E_RNA) where: Base-Base interactions energy: -749.025 where: short stacking energy: -358.571 Base-Backbone interact. energy: -3.551 local terms energy: -365.841480 where: bonds (distance) C4'-P energy: -63.320 bonds (distance) P-C4' energy: -65.164 flat angles C4'-P-C4' energy: -78.614 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -110.232 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1061.735967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.735967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.147987 (E_RNA) where: Base-Base interactions energy: -725.968 where: short stacking energy: -334.970 Base-Backbone interact. energy: 0.716 local terms energy: -336.895981 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -62.218 flat angles C4'-P-C4' energy: -68.781 flat angles P-C4'-P energy: -51.245 tors. eta vs tors. theta energy: -92.422 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1078.385205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.385205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.179745 (E_RNA) where: Base-Base interactions energy: -741.703 where: short stacking energy: -354.017 Base-Backbone interact. energy: 2.029 local terms energy: -339.506108 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -48.731 tors. eta vs tors. theta energy: -101.596 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1000.778892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.778892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.217387 (E_RNA) where: Base-Base interactions energy: -697.031 where: short stacking energy: -323.025 Base-Backbone interact. energy: -0.298 local terms energy: -303.888570 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -67.834 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -87.305 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1013.477659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.477659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.786614 (E_RNA) where: Base-Base interactions energy: -707.068 where: short stacking energy: -319.151 Base-Backbone interact. energy: -1.365 local terms energy: -305.353847 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -83.089 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -956.746767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.746767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.105947 (E_RNA) where: Base-Base interactions energy: -652.653 where: short stacking energy: -282.362 Base-Backbone interact. energy: -1.137 local terms energy: -303.315586 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -71.918 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -84.672 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -943.803450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.803450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.289708 (E_RNA) where: Base-Base interactions energy: -654.138 where: short stacking energy: -292.166 Base-Backbone interact. energy: -0.203 local terms energy: -289.948556 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -86.974 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -906.017496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.017496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.898914 (E_RNA) where: Base-Base interactions energy: -616.144 where: short stacking energy: -296.731 Base-Backbone interact. energy: 3.908 local terms energy: -294.663232 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -80.979 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -861.272796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.272796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.257872 (E_RNA) where: Base-Base interactions energy: -607.679 where: short stacking energy: -257.520 Base-Backbone interact. energy: 0.013 local terms energy: -256.592072 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1139.427006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.427006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.725971 (E_RNA) where: Base-Base interactions energy: -788.453 where: short stacking energy: -364.320 Base-Backbone interact. energy: -0.437 local terms energy: -350.836543 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -72.931 flat angles P-C4'-P energy: -52.856 tors. eta vs tors. theta energy: -107.500 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1124.651426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.651426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.016627 (E_RNA) where: Base-Base interactions energy: -754.181 where: short stacking energy: -353.791 Base-Backbone interact. energy: 0.782 local terms energy: -371.617892 where: bonds (distance) C4'-P energy: -63.406 bonds (distance) P-C4' energy: -65.108 flat angles C4'-P-C4' energy: -78.797 flat angles P-C4'-P energy: -58.348 tors. eta vs tors. theta energy: -105.959 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1047.703813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.703813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.296850 (E_RNA) where: Base-Base interactions energy: -718.947 where: short stacking energy: -341.124 Base-Backbone interact. energy: 0.322 local terms energy: -329.671469 where: bonds (distance) C4'-P energy: -58.227 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -94.806 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1025.682094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.682094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.050851 (E_RNA) where: Base-Base interactions energy: -710.602 where: short stacking energy: -321.983 Base-Backbone interact. energy: -0.727 local terms energy: -314.722285 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -92.602 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1030.118900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.118900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.408594 (E_RNA) where: Base-Base interactions energy: -708.648 where: short stacking energy: -325.446 Base-Backbone interact. energy: -0.904 local terms energy: -320.856321 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -61.679 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -50.518 tors. eta vs tors. theta energy: -94.655 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -987.639177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.639177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.334680 (E_RNA) where: Base-Base interactions energy: -685.475 where: short stacking energy: -310.490 Base-Backbone interact. energy: 3.406 local terms energy: -306.265886 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -87.928 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -961.451553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.451553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.935417 (E_RNA) where: Base-Base interactions energy: -650.067 where: short stacking energy: -292.072 Base-Backbone interact. energy: -0.374 local terms energy: -311.494142 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -83.242 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -936.890776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.890776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.219998 (E_RNA) where: Base-Base interactions energy: -654.241 where: short stacking energy: -284.156 Base-Backbone interact. energy: -0.771 local terms energy: -283.208372 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -79.712 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -887.897726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.897726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.126922 (E_RNA) where: Base-Base interactions energy: -617.037 where: short stacking energy: -272.414 Base-Backbone interact. energy: -0.477 local terms energy: -271.612494 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -77.471 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -845.692428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.692428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.502974 (E_RNA) where: Base-Base interactions energy: -596.444 where: short stacking energy: -259.964 Base-Backbone interact. energy: -0.130 local terms energy: -252.928507 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -72.179 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: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1149.972022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.972022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.321941 (E_RNA) where: Base-Base interactions energy: -767.305 where: short stacking energy: -373.125 Base-Backbone interact. energy: -2.468 local terms energy: -380.549064 where: bonds (distance) C4'-P energy: -61.925 bonds (distance) P-C4' energy: -68.438 flat angles C4'-P-C4' energy: -78.314 flat angles P-C4'-P energy: -60.832 tors. eta vs tors. theta energy: -111.040 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1096.136545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.136545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.260310 (E_RNA) where: Base-Base interactions energy: -752.680 where: short stacking energy: -346.614 Base-Backbone interact. energy: -0.110 local terms energy: -344.470136 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -69.415 flat angles C4'-P-C4' energy: -75.535 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -96.276 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1075.380840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.380840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.957025 (E_RNA) where: Base-Base interactions energy: -738.021 where: short stacking energy: -341.861 Base-Backbone interact. energy: 1.734 local terms energy: -339.670093 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -72.710 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -98.793 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1037.032319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.032319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.891060 (E_RNA) where: Base-Base interactions energy: -706.765 where: short stacking energy: -315.775 Base-Backbone interact. energy: 2.122 local terms energy: -333.247574 where: bonds (distance) C4'-P energy: -63.103 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -72.063 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -94.305 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1018.548851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.548851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.860911 (E_RNA) where: Base-Base interactions energy: -716.122 where: short stacking energy: -327.403 Base-Backbone interact. energy: -0.652 local terms energy: -302.086609 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -86.095 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1008.150864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.150864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.792149 (E_RNA) where: Base-Base interactions energy: -690.460 where: short stacking energy: -318.816 Base-Backbone interact. energy: 1.423 local terms energy: -319.755512 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -74.502 flat angles P-C4'-P energy: -51.170 tors. eta vs tors. theta energy: -95.394 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -955.218642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.218642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.737683 (E_RNA) where: Base-Base interactions energy: -633.691 where: short stacking energy: -273.802 Base-Backbone interact. energy: 0.435 local terms energy: -322.480903 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -63.659 flat angles C4'-P-C4' energy: -71.693 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -74.805 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -915.856433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.856433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.594418 (E_RNA) where: Base-Base interactions energy: -636.653 where: short stacking energy: -283.007 Base-Backbone interact. energy: -0.348 local terms energy: -281.593712 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -58.253 flat angles C4'-P-C4' energy: -66.076 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -85.159 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -862.964755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.964755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.676359 (E_RNA) where: Base-Base interactions energy: -595.387 where: short stacking energy: -251.779 Base-Backbone interact. energy: 2.012 local terms energy: -270.301077 where: bonds (distance) C4'-P energy: -61.827 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -74.554 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -865.948220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.948220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.801992 (E_RNA) where: Base-Base interactions energy: -587.765 where: short stacking energy: -264.657 Base-Backbone interact. energy: 1.547 local terms energy: -280.583332 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -74.612 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1158.149484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.149484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.440541 (E_RNA) where: Base-Base interactions energy: -781.575 where: short stacking energy: -387.670 Base-Backbone interact. energy: -0.114 local terms energy: -376.751101 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -70.620 flat angles C4'-P-C4' energy: -78.643 flat angles P-C4'-P energy: -56.667 tors. eta vs tors. theta energy: -114.277 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1128.944410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.944410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.079437 (E_RNA) where: Base-Base interactions energy: -777.507 where: short stacking energy: -351.428 Base-Backbone interact. energy: -1.156 local terms energy: -350.416014 where: bonds (distance) C4'-P energy: -61.087 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -70.057 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -100.201 Dist. restrs. and SS energy: 0.135 (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: 33 Temperature: 1.000000 Total energy: -1060.057474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.057474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.400104 (E_RNA) where: Base-Base interactions energy: -729.969 where: short stacking energy: -347.223 Base-Backbone interact. energy: -2.389 local terms energy: -328.042240 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -94.259 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1045.600519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.600519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.141616 (E_RNA) where: Base-Base interactions energy: -721.284 where: short stacking energy: -335.796 Base-Backbone interact. energy: -0.126 local terms energy: -324.731953 where: bonds (distance) C4'-P energy: -57.851 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -66.518 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -96.843 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1018.363222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.363222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.917659 (E_RNA) where: Base-Base interactions energy: -685.808 where: short stacking energy: -312.617 Base-Backbone interact. energy: -0.486 local terms energy: -332.623700 where: bonds (distance) C4'-P energy: -57.712 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -50.753 tors. eta vs tors. theta energy: -89.566 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1008.243108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.243108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.537665 (E_RNA) where: Base-Base interactions energy: -684.070 where: short stacking energy: -318.197 Base-Backbone interact. energy: -0.825 local terms energy: -323.642828 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -91.153 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -958.468543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.468543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.997000 (E_RNA) where: Base-Base interactions energy: -647.180 where: short stacking energy: -279.106 Base-Backbone interact. energy: -0.584 local terms energy: -312.233105 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -63.282 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -83.748 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -972.662397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.662397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.171572 (E_RNA) where: Base-Base interactions energy: -665.144 where: short stacking energy: -298.001 Base-Backbone interact. energy: -1.633 local terms energy: -307.394453 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -63.122 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -86.843 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -911.566109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.566109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.231401 (E_RNA) where: Base-Base interactions energy: -634.484 where: short stacking energy: -279.302 Base-Backbone interact. energy: -0.809 local terms energy: -276.938144 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -838.680706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.680706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.833652 (E_RNA) where: Base-Base interactions energy: -586.573 where: short stacking energy: -255.536 Base-Backbone interact. energy: -0.522 local terms energy: -252.738490 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -61.810 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1152.585265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.585265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.177600 (E_RNA) where: Base-Base interactions energy: -774.079 where: short stacking energy: -385.215 Base-Backbone interact. energy: -0.459 local terms energy: -378.640070 where: bonds (distance) C4'-P energy: -67.908 bonds (distance) P-C4' energy: -63.729 flat angles C4'-P-C4' energy: -79.111 flat angles P-C4'-P energy: -55.902 tors. eta vs tors. theta energy: -111.990 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1150.325040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.325040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.732900 (E_RNA) where: Base-Base interactions energy: -789.077 where: short stacking energy: -363.017 Base-Backbone interact. energy: -1.039 local terms energy: -360.617063 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -57.618 tors. eta vs tors. theta energy: -108.205 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1064.809432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.809432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.201168 (E_RNA) where: Base-Base interactions energy: -724.694 where: short stacking energy: -344.918 Base-Backbone interact. energy: -0.633 local terms energy: -339.874052 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -67.852 flat angles C4'-P-C4' energy: -70.299 flat angles P-C4'-P energy: -54.546 tors. eta vs tors. theta energy: -96.751 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1059.529318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.529318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.815989 (E_RNA) where: Base-Base interactions energy: -716.805 where: short stacking energy: -336.220 Base-Backbone interact. energy: -0.215 local terms energy: -342.795940 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -75.942 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -100.789 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1019.923761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.923761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.513567 (E_RNA) where: Base-Base interactions energy: -707.522 where: short stacking energy: -323.322 Base-Backbone interact. energy: -0.974 local terms energy: -312.018305 where: bonds (distance) C4'-P energy: -64.038 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -83.225 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -992.948151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.948151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.784221 (E_RNA) where: Base-Base interactions energy: -686.613 where: short stacking energy: -299.530 Base-Backbone interact. energy: -0.102 local terms energy: -307.068705 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -66.557 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -85.050 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -932.390351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.390351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.961065 (E_RNA) where: Base-Base interactions energy: -645.011 where: short stacking energy: -286.338 Base-Backbone interact. energy: -1.010 local terms energy: -286.939481 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -62.732 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -78.573 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -912.889315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.889315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.914811 (E_RNA) where: Base-Base interactions energy: -617.151 where: short stacking energy: -275.805 Base-Backbone interact. energy: -0.105 local terms energy: -297.658396 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -83.678 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -895.370117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.370117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.408167 (E_RNA) where: Base-Base interactions energy: -627.759 where: short stacking energy: -253.440 Base-Backbone interact. energy: -0.330 local terms energy: -268.319665 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -74.585 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -843.366772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.366772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.240424 (E_RNA) where: Base-Base interactions energy: -570.356 where: short stacking energy: -249.119 Base-Backbone interact. energy: -1.281 local terms energy: -272.603235 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1138.387368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.387368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.651487 (E_RNA) where: Base-Base interactions energy: -768.327 where: short stacking energy: -367.163 Base-Backbone interact. energy: -0.088 local terms energy: -370.236165 where: bonds (distance) C4'-P energy: -61.601 bonds (distance) P-C4' energy: -67.875 flat angles C4'-P-C4' energy: -80.824 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -111.625 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1130.178692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.178692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.610831 (E_RNA) where: Base-Base interactions energy: -781.457 where: short stacking energy: -364.936 Base-Backbone interact. energy: -0.398 local terms energy: -348.756141 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -79.940 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -103.385 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1039.580661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.580661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.308104 (E_RNA) where: Base-Base interactions energy: -692.884 where: short stacking energy: -316.296 Base-Backbone interact. energy: -0.617 local terms energy: -346.807786 where: bonds (distance) C4'-P energy: -61.654 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -77.039 flat angles P-C4'-P energy: -56.128 tors. eta vs tors. theta energy: -88.130 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1062.701120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.701120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.165821 (E_RNA) where: Base-Base interactions energy: -724.982 where: short stacking energy: -348.400 Base-Backbone interact. energy: 0.176 local terms energy: -338.359800 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -71.292 flat angles C4'-P-C4' energy: -74.212 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -100.311 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1011.799956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.799956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.250186 (E_RNA) where: Base-Base interactions energy: -685.353 where: short stacking energy: -309.097 Base-Backbone interact. energy: -0.656 local terms energy: -326.241301 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -52.124 tors. eta vs tors. theta energy: -85.815 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1003.586706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.586706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.075182 (E_RNA) where: Base-Base interactions energy: -685.481 where: short stacking energy: -312.772 Base-Backbone interact. energy: -0.891 local terms energy: -317.703272 where: bonds (distance) C4'-P energy: -59.196 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -90.370 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -969.782942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.782942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.318955 (E_RNA) where: Base-Base interactions energy: -672.326 where: short stacking energy: -298.517 Base-Backbone interact. energy: -1.510 local terms energy: -296.482877 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -80.625 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -901.054527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.054527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.502859 (E_RNA) where: Base-Base interactions energy: -624.791 where: short stacking energy: -266.872 Base-Backbone interact. energy: -1.035 local terms energy: -277.677228 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -72.463 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -912.707000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.707000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.001705 (E_RNA) where: Base-Base interactions energy: -658.996 where: short stacking energy: -269.538 Base-Backbone interact. energy: 0.953 local terms energy: -254.958010 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -76.465 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -850.408028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.408028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.056218 (E_RNA) where: Base-Base interactions energy: -587.344 where: short stacking energy: -258.790 Base-Backbone interact. energy: -0.180 local terms energy: -263.531658 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -66.936 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1145.805809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.805809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.880962 (E_RNA) where: Base-Base interactions energy: -791.567 where: short stacking energy: -369.147 Base-Backbone interact. energy: -0.858 local terms energy: -353.455782 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -60.663 flat angles C4'-P-C4' energy: -73.505 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -107.608 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1118.912508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.912508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.339325 (E_RNA) where: Base-Base interactions energy: -773.595 where: short stacking energy: -368.886 Base-Backbone interact. energy: -0.322 local terms energy: -345.422284 where: bonds (distance) C4'-P energy: -64.138 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -70.942 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -101.563 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1060.552382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.552382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.240335 (E_RNA) where: Base-Base interactions energy: -725.914 where: short stacking energy: -321.338 Base-Backbone interact. energy: 0.712 local terms energy: -336.038159 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -73.731 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -87.741 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1041.833927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.833927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.225493 (E_RNA) where: Base-Base interactions energy: -725.760 where: short stacking energy: -340.232 Base-Backbone interact. energy: -0.915 local terms energy: -315.550285 where: bonds (distance) C4'-P energy: -57.887 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -96.703 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1024.565322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.565322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.365949 (E_RNA) where: Base-Base interactions energy: -700.622 where: short stacking energy: -313.149 Base-Backbone interact. energy: 1.518 local terms energy: -326.261899 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -68.487 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -95.522 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -980.779125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.779125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.353162 (E_RNA) where: Base-Base interactions energy: -681.079 where: short stacking energy: -311.330 Base-Backbone interact. energy: -0.546 local terms energy: -299.729118 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -90.946 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -963.803388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.803388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.200268 (E_RNA) where: Base-Base interactions energy: -678.811 where: short stacking energy: -306.298 Base-Backbone interact. energy: -1.217 local terms energy: -284.172650 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -86.141 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -886.162079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.162079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.552313 (E_RNA) where: Base-Base interactions energy: -603.448 where: short stacking energy: -267.635 Base-Backbone interact. energy: -0.730 local terms energy: -285.373816 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -72.532 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: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -900.006809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.006809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.404049 (E_RNA) where: Base-Base interactions energy: -629.130 where: short stacking energy: -284.235 Base-Backbone interact. energy: 0.224 local terms energy: -272.498113 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -73.772 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -904.969150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.969150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.365656 (E_RNA) where: Base-Base interactions energy: -618.092 where: short stacking energy: -268.237 Base-Backbone interact. energy: -0.660 local terms energy: -287.614095 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -84.506 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1135.588950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.588950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.817824 (E_RNA) where: Base-Base interactions energy: -777.356 where: short stacking energy: -357.512 Base-Backbone interact. energy: -1.197 local terms energy: -357.264723 where: bonds (distance) C4'-P energy: -63.376 bonds (distance) P-C4' energy: -66.909 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -98.904 Dist. restrs. and SS energy: 0.229 (S_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: 37 Temperature: 0.950000 Total energy: -1107.735895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.735895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.009461 (E_RNA) where: Base-Base interactions energy: -745.597 where: short stacking energy: -364.268 Base-Backbone interact. energy: -0.165 local terms energy: -362.247617 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -75.964 flat angles P-C4'-P energy: -53.607 tors. eta vs tors. theta energy: -105.297 Dist. restrs. and SS energy: 0.274 (S_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: 37 Temperature: 1.000000 Total energy: -1079.294204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.294204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.631950 (E_RNA) where: Base-Base interactions energy: -724.676 where: short stacking energy: -342.718 Base-Backbone interact. energy: 0.500 local terms energy: -355.455090 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -71.356 flat angles C4'-P-C4' energy: -73.852 flat angles P-C4'-P energy: -51.656 tors. eta vs tors. theta energy: -99.171 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1053.534752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.534752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.867709 (E_RNA) where: Base-Base interactions energy: -733.194 where: short stacking energy: -338.329 Base-Backbone interact. energy: 1.865 local terms energy: -322.538655 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -75.612 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -91.212 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1033.589787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.589787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.119255 (E_RNA) where: Base-Base interactions energy: -714.770 where: short stacking energy: -329.949 Base-Backbone interact. energy: 0.693 local terms energy: -320.042334 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -66.124 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -94.382 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -967.611110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.611110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.873205 (E_RNA) where: Base-Base interactions energy: -688.979 where: short stacking energy: -304.727 Base-Backbone interact. energy: -1.507 local terms energy: -277.387634 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -87.815 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -976.689251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.689251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.193466 (E_RNA) where: Base-Base interactions energy: -684.124 where: short stacking energy: -305.172 Base-Backbone interact. energy: 0.404 local terms energy: -294.473706 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -85.186 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: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -902.370543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.370543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.611170 (E_RNA) where: Base-Base interactions energy: -633.208 where: short stacking energy: -279.431 Base-Backbone interact. energy: 0.205 local terms energy: -270.608358 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -77.264 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -901.200100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.200100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.053320 (E_RNA) where: Base-Base interactions energy: -627.577 where: short stacking energy: -290.604 Base-Backbone interact. energy: 2.241 local terms energy: -276.717318 where: bonds (distance) C4'-P energy: -56.810 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -77.509 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -869.085374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.085374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.555720 (E_RNA) where: Base-Base interactions energy: -605.255 where: short stacking energy: -261.999 Base-Backbone interact. energy: -0.522 local terms energy: -263.779273 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -68.689 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1134.102028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.102028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.866510 (E_RNA) where: Base-Base interactions energy: -768.334 where: short stacking energy: -364.266 Base-Backbone interact. energy: -0.580 local terms energy: -365.951902 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -74.570 flat angles P-C4'-P energy: -57.719 tors. eta vs tors. theta energy: -107.393 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1129.813863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.813863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.086247 (E_RNA) where: Base-Base interactions energy: -780.503 where: short stacking energy: -358.830 Base-Backbone interact. energy: -0.141 local terms energy: -349.442333 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -55.355 tors. eta vs tors. theta energy: -107.703 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1055.832025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.832025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.275119 (E_RNA) where: Base-Base interactions energy: -718.300 where: short stacking energy: -331.161 Base-Backbone interact. energy: -0.319 local terms energy: -337.657024 where: bonds (distance) C4'-P energy: -63.042 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -71.915 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -94.615 Dist. restrs. and SS energy: 0.443 (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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1038.472324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.472324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.142622 (E_RNA) where: Base-Base interactions energy: -719.261 where: short stacking energy: -339.864 Base-Backbone interact. energy: -0.618 local terms energy: -319.263249 where: bonds (distance) C4'-P energy: -65.994 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -66.250 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -94.862 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1007.962489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.962489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.720630 (E_RNA) where: Base-Base interactions energy: -682.605 where: short stacking energy: -306.342 Base-Backbone interact. energy: -0.806 local terms energy: -325.309501 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -71.155 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -82.339 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1000.147802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.147802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.418458 (E_RNA) where: Base-Base interactions energy: -692.589 where: short stacking energy: -307.552 Base-Backbone interact. energy: -2.157 local terms energy: -305.672902 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -45.859 tors. eta vs tors. theta energy: -89.956 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -954.737475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.737475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.702190 (E_RNA) where: Base-Base interactions energy: -657.905 where: short stacking energy: -288.911 Base-Backbone interact. energy: -0.803 local terms energy: -296.994336 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -63.972 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -76.146 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -917.300075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.300075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.022205 (E_RNA) where: Base-Base interactions energy: -641.830 where: short stacking energy: -292.412 Base-Backbone interact. energy: -0.588 local terms energy: -275.604374 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -78.621 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -942.507482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.507482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.121397 (E_RNA) where: Base-Base interactions energy: -643.869 where: short stacking energy: -294.307 Base-Backbone interact. energy: -0.386 local terms energy: -298.866907 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -85.669 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -901.849381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.849381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.010106 (E_RNA) where: Base-Base interactions energy: -640.028 where: short stacking energy: -283.583 Base-Backbone interact. energy: 0.789 local terms energy: -263.770754 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -68.413 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1146.256094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.256094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.571479 (E_RNA) where: Base-Base interactions energy: -773.869 where: short stacking energy: -369.896 Base-Backbone interact. energy: -2.263 local terms energy: -370.439781 where: bonds (distance) C4'-P energy: -63.374 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -77.357 flat angles P-C4'-P energy: -55.687 tors. eta vs tors. theta energy: -112.432 Dist. restrs. and SS energy: 0.315 (S_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: 39 Temperature: 0.950000 Total energy: -1128.592321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.592321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.889332 (E_RNA) where: Base-Base interactions energy: -768.907 where: short stacking energy: -363.871 Base-Backbone interact. energy: -0.227 local terms energy: -359.754668 where: bonds (distance) C4'-P energy: -62.652 bonds (distance) P-C4' energy: -67.509 flat angles C4'-P-C4' energy: -73.480 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -107.875 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1066.653422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.653422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.860736 (E_RNA) where: Base-Base interactions energy: -734.383 where: short stacking energy: -335.880 Base-Backbone interact. energy: -0.623 local terms energy: -331.855255 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -61.530 flat angles C4'-P-C4' energy: -69.720 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -91.942 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1043.940151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.940151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.543474 (E_RNA) where: Base-Base interactions energy: -725.457 where: short stacking energy: -325.739 Base-Backbone interact. energy: -0.206 local terms energy: -318.881155 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -88.392 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1021.604057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.604057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.407131 (E_RNA) where: Base-Base interactions energy: -711.505 where: short stacking energy: -324.861 Base-Backbone interact. energy: -0.880 local terms energy: -310.022157 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -58.552 flat angles C4'-P-C4' energy: -67.115 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -84.403 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1001.160416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.160416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.394850 (E_RNA) where: Base-Base interactions energy: -693.397 where: short stacking energy: -305.799 Base-Backbone interact. energy: -1.208 local terms energy: -306.789913 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -85.425 Dist. restrs. and SS energy: 0.234 (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: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -959.106210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.106210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.012890 (E_RNA) where: Base-Base interactions energy: -660.929 where: short stacking energy: -289.376 Base-Backbone interact. energy: -0.437 local terms energy: -298.646590 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -78.179 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -942.918167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.918167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.756606 (E_RNA) where: Base-Base interactions energy: -670.763 where: short stacking energy: -290.984 Base-Backbone interact. energy: 0.632 local terms energy: -273.625331 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -66.875 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -81.270 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -924.059320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.059320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.698874 (E_RNA) where: Base-Base interactions energy: -659.602 where: short stacking energy: -288.568 Base-Backbone interact. energy: -1.613 local terms energy: -264.484765 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -62.915 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -82.830 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -889.006974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.006974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.986218 (E_RNA) where: Base-Base interactions energy: -605.713 where: short stacking energy: -269.558 Base-Backbone interact. energy: 1.323 local terms energy: -285.595850 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1144.491547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.491547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.887492 (E_RNA) where: Base-Base interactions energy: -788.603 where: short stacking energy: -372.605 Base-Backbone interact. energy: 0.086 local terms energy: -356.370923 where: bonds (distance) C4'-P energy: -62.585 bonds (distance) P-C4' energy: -65.231 flat angles C4'-P-C4' energy: -78.912 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -100.788 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1123.515831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.515831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.737383 (E_RNA) where: Base-Base interactions energy: -759.496 where: short stacking energy: -373.622 Base-Backbone interact. energy: -0.286 local terms energy: -363.955396 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -62.968 flat angles C4'-P-C4' energy: -78.159 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -115.273 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1077.809500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.809500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.138580 (E_RNA) where: Base-Base interactions energy: -730.939 where: short stacking energy: -350.648 Base-Backbone interact. energy: -0.155 local terms energy: -347.044424 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -70.872 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -99.264 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1034.589814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.589814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.208947 (E_RNA) where: Base-Base interactions energy: -709.235 where: short stacking energy: -318.908 Base-Backbone interact. energy: -0.300 local terms energy: -325.673434 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -52.354 tors. eta vs tors. theta energy: -91.827 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1034.888569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.888569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.719269 (E_RNA) where: Base-Base interactions energy: -728.231 where: short stacking energy: -315.529 Base-Backbone interact. energy: -1.382 local terms energy: -306.106624 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -65.643 flat angles C4'-P-C4' energy: -64.708 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -88.328 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1009.336025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.336025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.001557 (E_RNA) where: Base-Base interactions energy: -694.802 where: short stacking energy: -307.354 Base-Backbone interact. energy: -0.061 local terms energy: -315.138956 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -68.279 flat angles C4'-P-C4' energy: -70.554 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -88.033 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -946.356120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.356120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.750049 (E_RNA) where: Base-Base interactions energy: -666.819 where: short stacking energy: -293.540 Base-Backbone interact. energy: -0.313 local terms energy: -279.618399 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -75.790 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -920.800121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.800121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.652966 (E_RNA) where: Base-Base interactions energy: -624.994 where: short stacking energy: -276.594 Base-Backbone interact. energy: -0.737 local terms energy: -295.922207 where: bonds (distance) C4'-P energy: -62.709 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -68.290 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -78.172 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -901.000034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.000034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.363045 (E_RNA) where: Base-Base interactions energy: -621.318 where: short stacking energy: -285.149 Base-Backbone interact. energy: 0.535 local terms energy: -282.579757 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -69.436 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -84.028 Dist. restrs. and SS energy: 2.363 (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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -827.541033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.541033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.447693 (E_RNA) where: Base-Base interactions energy: -567.022 where: short stacking energy: -231.239 Base-Backbone interact. energy: -1.296 local terms energy: -260.129119 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -64.646 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -57.741 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1144.443951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.443951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.901110 (E_RNA) where: Base-Base interactions energy: -768.264 where: short stacking energy: -374.220 Base-Backbone interact. energy: -0.644 local terms energy: -375.993325 where: bonds (distance) C4'-P energy: -70.961 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -77.736 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: -110.959 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1108.376624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.376624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.711703 (E_RNA) where: Base-Base interactions energy: -742.187 where: short stacking energy: -350.388 Base-Backbone interact. energy: -0.238 local terms energy: -366.287127 where: bonds (distance) C4'-P energy: -65.517 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -78.029 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -112.735 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1065.748910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.748910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.127101 (E_RNA) where: Base-Base interactions energy: -720.490 where: short stacking energy: -332.098 Base-Backbone interact. energy: -1.038 local terms energy: -344.599130 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -68.333 flat angles C4'-P-C4' energy: -70.791 flat angles P-C4'-P energy: -48.720 tors. eta vs tors. theta energy: -97.451 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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1027.692044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.692044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.937154 (E_RNA) where: Base-Base interactions energy: -699.030 where: short stacking energy: -304.994 Base-Backbone interact. energy: 0.341 local terms energy: -329.247805 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -69.914 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -46.006 tors. eta vs tors. theta energy: -91.735 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1008.952450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.952450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.335479 (E_RNA) where: Base-Base interactions energy: -687.842 where: short stacking energy: -312.583 Base-Backbone interact. energy: 0.891 local terms energy: -323.384517 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -67.837 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -96.337 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -968.513642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.513642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.802489 (E_RNA) where: Base-Base interactions energy: -655.362 where: short stacking energy: -301.681 Base-Backbone interact. energy: -0.684 local terms energy: -313.756045 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -50.947 tors. eta vs tors. theta energy: -89.826 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -936.419776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.419776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.845878 (E_RNA) where: Base-Base interactions energy: -647.949 where: short stacking energy: -273.308 Base-Backbone interact. energy: -0.890 local terms energy: -289.007139 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -81.419 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -936.232327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.232327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.884694 (E_RNA) where: Base-Base interactions energy: -663.652 where: short stacking energy: -277.414 Base-Backbone interact. energy: -1.277 local terms energy: -271.956032 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -68.572 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -77.390 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -867.675239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.675239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.887348 (E_RNA) where: Base-Base interactions energy: -592.234 where: short stacking energy: -257.851 Base-Backbone interact. energy: -0.102 local terms energy: -278.551084 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -843.151140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.151140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.975597 (E_RNA) where: Base-Base interactions energy: -589.470 where: short stacking energy: -252.112 Base-Backbone interact. energy: 7.361 local terms energy: -263.866155 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -67.423 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -56.141 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: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1137.361499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.361499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.861821 (E_RNA) where: Base-Base interactions energy: -778.226 where: short stacking energy: -369.338 Base-Backbone interact. energy: -0.411 local terms energy: -359.224485 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -75.386 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -107.060 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1111.189682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.189682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.465001 (E_RNA) where: Base-Base interactions energy: -764.452 where: short stacking energy: -356.814 Base-Backbone interact. energy: -0.336 local terms energy: -346.676791 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -74.031 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -105.401 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1067.714513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.714513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.131416 (E_RNA) where: Base-Base interactions energy: -735.913 where: short stacking energy: -326.997 Base-Backbone interact. energy: -0.110 local terms energy: -332.108938 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -71.840 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -85.954 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1065.043797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.043797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.476110 (E_RNA) where: Base-Base interactions energy: -747.266 where: short stacking energy: -349.349 Base-Backbone interact. energy: -0.063 local terms energy: -318.146602 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -72.351 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -94.818 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -995.989903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.989903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.244830 (E_RNA) where: Base-Base interactions energy: -662.897 where: short stacking energy: -304.460 Base-Backbone interact. energy: -0.383 local terms energy: -332.965491 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -68.527 flat angles C4'-P-C4' energy: -70.586 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -88.286 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -990.221955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.221955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.928278 (E_RNA) where: Base-Base interactions energy: -680.312 where: short stacking energy: -305.356 Base-Backbone interact. energy: 0.884 local terms energy: -311.500086 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -73.423 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -968.448333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.448333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.836930 (E_RNA) where: Base-Base interactions energy: -677.154 where: short stacking energy: -304.605 Base-Backbone interact. energy: 1.018 local terms energy: -293.700221 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -67.151 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -83.080 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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -921.862069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.862069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.649753 (E_RNA) where: Base-Base interactions energy: -620.701 where: short stacking energy: -278.297 Base-Backbone interact. energy: -1.154 local terms energy: -300.794838 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -62.008 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -79.904 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -865.419959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.419959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.708750 (E_RNA) where: Base-Base interactions energy: -625.340 where: short stacking energy: -270.838 Base-Backbone interact. energy: 0.968 local terms energy: -243.337496 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -816.161366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.161366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.917726 (E_RNA) where: Base-Base interactions energy: -584.992 where: short stacking energy: -242.238 Base-Backbone interact. energy: -0.034 local terms energy: -234.892240 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -57.809 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: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1130.401043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.401043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.625844 (E_RNA) where: Base-Base interactions energy: -776.379 where: short stacking energy: -352.720 Base-Backbone interact. energy: -0.663 local terms energy: -353.583419 where: bonds (distance) C4'-P energy: -58.850 bonds (distance) P-C4' energy: -71.429 flat angles C4'-P-C4' energy: -73.342 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -98.385 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1119.627074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.627074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.173928 (E_RNA) where: Base-Base interactions energy: -781.125 where: short stacking energy: -347.958 Base-Backbone interact. energy: -0.643 local terms energy: -338.405485 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -61.208 flat angles C4'-P-C4' energy: -76.290 flat angles P-C4'-P energy: -45.770 tors. eta vs tors. theta energy: -102.324 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1065.016374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.016374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.537245 (E_RNA) where: Base-Base interactions energy: -726.963 where: short stacking energy: -336.182 Base-Backbone interact. energy: -0.362 local terms energy: -338.211538 where: bonds (distance) C4'-P energy: -66.661 bonds (distance) P-C4' energy: -68.663 flat angles C4'-P-C4' energy: -68.827 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -91.013 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1054.183827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.183827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.418320 (E_RNA) where: Base-Base interactions energy: -718.660 where: short stacking energy: -333.094 Base-Backbone interact. energy: -0.253 local terms energy: -335.505301 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -63.563 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -102.915 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -981.267964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.267964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.620038 (E_RNA) where: Base-Base interactions energy: -683.419 where: short stacking energy: -315.695 Base-Backbone interact. energy: -0.580 local terms energy: -298.621220 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -86.917 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: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -985.402540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.402540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.682341 (E_RNA) where: Base-Base interactions energy: -675.821 where: short stacking energy: -304.332 Base-Backbone interact. energy: -0.389 local terms energy: -309.472714 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -76.747 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -90.501 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -953.247635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.247635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.282269 (E_RNA) where: Base-Base interactions energy: -659.740 where: short stacking energy: -297.710 Base-Backbone interact. energy: -1.128 local terms energy: -293.414151 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -82.290 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -895.102981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.102981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.478193 (E_RNA) where: Base-Base interactions energy: -614.223 where: short stacking energy: -269.705 Base-Backbone interact. energy: -0.375 local terms energy: -280.880191 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -67.689 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -76.556 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -895.173299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.173299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.844516 (E_RNA) where: Base-Base interactions energy: -634.481 where: short stacking energy: -269.646 Base-Backbone interact. energy: 2.797 local terms energy: -266.160845 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -74.047 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -836.418412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.418412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.140734 (E_RNA) where: Base-Base interactions energy: -600.618 where: short stacking energy: -231.256 Base-Backbone interact. energy: -1.704 local terms energy: -236.818707 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1157.659468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.659468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.218840 (E_RNA) where: Base-Base interactions energy: -797.408 where: short stacking energy: -381.498 Base-Backbone interact. energy: -0.120 local terms energy: -360.690319 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -72.310 flat angles C4'-P-C4' energy: -75.874 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -110.274 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1117.166864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.166864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.137766 (E_RNA) where: Base-Base interactions energy: -765.753 where: short stacking energy: -367.051 Base-Backbone interact. energy: -0.392 local terms energy: -351.992293 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -71.763 flat angles P-C4'-P energy: -55.700 tors. eta vs tors. theta energy: -100.532 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1101.403474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.403474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.875711 (E_RNA) where: Base-Base interactions energy: -756.889 where: short stacking energy: -355.974 Base-Backbone interact. energy: -0.922 local terms energy: -344.064594 where: bonds (distance) C4'-P energy: -59.409 bonds (distance) P-C4' energy: -65.744 flat angles C4'-P-C4' energy: -69.426 flat angles P-C4'-P energy: -55.361 tors. eta vs tors. theta energy: -94.123 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1023.955762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.955762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.688458 (E_RNA) where: Base-Base interactions energy: -697.539 where: short stacking energy: -317.094 Base-Backbone interact. energy: 4.226 local terms energy: -331.375827 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -76.387 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -84.443 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1017.596373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.596373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.928930 (E_RNA) where: Base-Base interactions energy: -697.459 where: short stacking energy: -325.881 Base-Backbone interact. energy: 0.687 local terms energy: -322.156960 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -64.865 flat angles C4'-P-C4' energy: -73.118 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -103.092 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -948.373315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.373315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.952240 (E_RNA) where: Base-Base interactions energy: -653.915 where: short stacking energy: -291.028 Base-Backbone interact. energy: 0.880 local terms energy: -295.917148 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -85.010 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -989.064792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.064792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.549821 (E_RNA) where: Base-Base interactions energy: -679.141 where: short stacking energy: -322.214 Base-Backbone interact. energy: -1.319 local terms energy: -309.089755 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -94.883 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -932.631839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.631839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.087939 (E_RNA) where: Base-Base interactions energy: -659.596 where: short stacking energy: -290.209 Base-Backbone interact. energy: -0.419 local terms energy: -274.072610 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -77.649 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -870.894319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.894319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.722116 (E_RNA) where: Base-Base interactions energy: -602.099 where: short stacking energy: -257.300 Base-Backbone interact. energy: -1.206 local terms energy: -271.417144 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -60.742 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -59.676 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -859.614033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.614033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.558217 (E_RNA) where: Base-Base interactions energy: -604.422 where: short stacking energy: -255.626 Base-Backbone interact. energy: -0.627 local terms energy: -257.509258 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -70.644 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: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1149.474917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.474917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.801065 (E_RNA) where: Base-Base interactions energy: -782.248 where: short stacking energy: -355.587 Base-Backbone interact. energy: -1.847 local terms energy: -365.706137 where: bonds (distance) C4'-P energy: -57.657 bonds (distance) P-C4' energy: -67.056 flat angles C4'-P-C4' energy: -78.403 flat angles P-C4'-P energy: -58.423 tors. eta vs tors. theta energy: -104.167 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1099.829073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.829073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.027671 (E_RNA) where: Base-Base interactions energy: -748.540 where: short stacking energy: -343.343 Base-Backbone interact. energy: -0.289 local terms energy: -351.199225 where: bonds (distance) C4'-P energy: -61.733 bonds (distance) P-C4' energy: -66.948 flat angles C4'-P-C4' energy: -76.165 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -95.786 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1102.041072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.041072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.740819 (E_RNA) where: Base-Base interactions energy: -758.018 where: short stacking energy: -351.796 Base-Backbone interact. energy: 1.843 local terms energy: -346.566406 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -65.707 flat angles C4'-P-C4' energy: -75.324 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -96.173 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1038.171702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.171702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.704421 (E_RNA) where: Base-Base interactions energy: -706.301 where: short stacking energy: -337.168 Base-Backbone interact. energy: -0.084 local terms energy: -332.319071 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -71.300 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -100.535 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1012.484585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.484585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.158661 (E_RNA) where: Base-Base interactions energy: -676.693 where: short stacking energy: -309.629 Base-Backbone interact. energy: -0.273 local terms energy: -336.193052 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -69.742 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -88.338 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1002.389824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.389824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.065382 (E_RNA) where: Base-Base interactions energy: -688.932 where: short stacking energy: -312.177 Base-Backbone interact. energy: 1.521 local terms energy: -315.654544 where: bonds (distance) C4'-P energy: -63.161 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -87.593 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -944.211469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.211469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.721476 (E_RNA) where: Base-Base interactions energy: -661.556 where: short stacking energy: -292.257 Base-Backbone interact. energy: 0.011 local terms energy: -283.177070 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -85.984 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -889.920543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.920543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.350020 (E_RNA) where: Base-Base interactions energy: -605.149 where: short stacking energy: -274.572 Base-Backbone interact. energy: -0.349 local terms energy: -287.851929 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -63.237 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -73.629 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -913.870729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.870729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.820654 (E_RNA) where: Base-Base interactions energy: -631.398 where: short stacking energy: -268.954 Base-Backbone interact. energy: -1.408 local terms energy: -283.014857 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -78.731 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -801.918016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.918016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.862395 (E_RNA) where: Base-Base interactions energy: -555.370 where: short stacking energy: -257.587 Base-Backbone interact. energy: -0.223 local terms energy: -253.268534 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1147.013135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.013135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.348428 (E_RNA) where: Base-Base interactions energy: -790.088 where: short stacking energy: -362.711 Base-Backbone interact. energy: -1.434 local terms energy: -355.826292 where: bonds (distance) C4'-P energy: -66.023 bonds (distance) P-C4' energy: -61.942 flat angles C4'-P-C4' energy: -73.152 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -107.435 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1116.272510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.272510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.469865 (E_RNA) where: Base-Base interactions energy: -769.962 where: short stacking energy: -371.286 Base-Backbone interact. energy: -0.242 local terms energy: -346.265505 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -73.536 flat angles P-C4'-P energy: -56.874 tors. eta vs tors. theta energy: -105.109 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1081.729521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.729521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.274356 (E_RNA) where: Base-Base interactions energy: -728.583 where: short stacking energy: -347.811 Base-Backbone interact. energy: -1.692 local terms energy: -351.999094 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -50.889 tors. eta vs tors. theta energy: -102.073 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1040.504744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.504744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.074335 (E_RNA) where: Base-Base interactions energy: -711.053 where: short stacking energy: -307.751 Base-Backbone interact. energy: 0.079 local terms energy: -330.100405 where: bonds (distance) C4'-P energy: -71.920 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -67.366 flat angles P-C4'-P energy: -51.544 tors. eta vs tors. theta energy: -82.949 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1000.413589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.413589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.275052 (E_RNA) where: Base-Base interactions energy: -681.122 where: short stacking energy: -296.102 Base-Backbone interact. energy: -0.301 local terms energy: -319.851907 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -68.148 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -82.874 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -983.288317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.288317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.649777 (E_RNA) where: Base-Base interactions energy: -678.515 where: short stacking energy: -298.260 Base-Backbone interact. energy: -0.384 local terms energy: -304.750683 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -65.517 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -85.805 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -952.222131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.222131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.867980 (E_RNA) where: Base-Base interactions energy: -644.861 where: short stacking energy: -281.121 Base-Backbone interact. energy: -0.664 local terms energy: -307.343285 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -76.548 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -79.315 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -882.873938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.873938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.893055 (E_RNA) where: Base-Base interactions energy: -613.282 where: short stacking energy: -272.440 Base-Backbone interact. energy: -0.521 local terms energy: -270.089823 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -64.262 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -78.620 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -913.394617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.394617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.001355 (E_RNA) where: Base-Base interactions energy: -644.598 where: short stacking energy: -288.615 Base-Backbone interact. energy: 2.745 local terms energy: -274.148608 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -63.714 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -69.647 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: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -823.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.400158 (E_RNA) where: Base-Base interactions energy: -562.319 where: short stacking energy: -242.257 Base-Backbone interact. energy: -1.306 local terms energy: -260.775599 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1155.446699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.446699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.674505 (E_RNA) where: Base-Base interactions energy: -799.480 where: short stacking energy: -367.487 Base-Backbone interact. energy: -0.349 local terms energy: -355.845597 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -50.348 tors. eta vs tors. theta energy: -105.704 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1109.302146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.302146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.683665 (E_RNA) where: Base-Base interactions energy: -746.645 where: short stacking energy: -343.685 Base-Backbone interact. energy: -0.505 local terms energy: -362.533898 where: bonds (distance) C4'-P energy: -66.653 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -97.834 Dist. restrs. and SS energy: 0.382 (S_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: 47 Temperature: 1.000000 Total energy: -1090.023746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.023746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.494540 (E_RNA) where: Base-Base interactions energy: -745.070 where: short stacking energy: -359.759 Base-Backbone interact. energy: -0.344 local terms energy: -345.080953 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -77.069 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -101.930 Dist. restrs. and SS energy: 0.471 (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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1047.751876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.751876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.363817 (E_RNA) where: Base-Base interactions energy: -722.923 where: short stacking energy: -345.513 Base-Backbone interact. energy: -0.088 local terms energy: -325.353158 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -70.062 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -97.946 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1007.038547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.038547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.541672 (E_RNA) where: Base-Base interactions energy: -690.248 where: short stacking energy: -311.129 Base-Backbone interact. energy: -0.461 local terms energy: -316.832044 where: bonds (distance) C4'-P energy: -57.460 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -70.119 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -88.131 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -958.863801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.863801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.273217 (E_RNA) where: Base-Base interactions energy: -636.660 where: short stacking energy: -275.801 Base-Backbone interact. energy: -0.373 local terms energy: -322.240205 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -66.381 flat angles C4'-P-C4' energy: -66.375 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -84.472 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -961.830608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.830608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.431750 (E_RNA) where: Base-Base interactions energy: -670.291 where: short stacking energy: -295.205 Base-Backbone interact. energy: -0.618 local terms energy: -291.523295 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -87.675 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -929.674104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.674104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.508202 (E_RNA) where: Base-Base interactions energy: -633.427 where: short stacking energy: -281.744 Base-Backbone interact. energy: -1.058 local terms energy: -296.023813 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -79.398 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -908.719298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.719298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.696796 (E_RNA) where: Base-Base interactions energy: -624.489 where: short stacking energy: -275.848 Base-Backbone interact. energy: -0.638 local terms energy: -284.569366 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -73.304 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -779.647941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.647941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.832136 (E_RNA) where: Base-Base interactions energy: -534.200 where: short stacking energy: -225.198 Base-Backbone interact. energy: -0.547 local terms energy: -248.085529 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -65.146 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1152.173720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.173720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.402654 (E_RNA) where: Base-Base interactions energy: -790.718 where: short stacking energy: -375.536 Base-Backbone interact. energy: -0.684 local terms energy: -361.000494 where: bonds (distance) C4'-P energy: -67.251 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -76.992 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -109.086 Dist. restrs. and SS energy: 0.229 (S_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: 48 Temperature: 0.950000 Total energy: -1116.365699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.365699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.824197 (E_RNA) where: Base-Base interactions energy: -762.786 where: short stacking energy: -364.194 Base-Backbone interact. energy: -1.471 local terms energy: -352.567394 where: bonds (distance) C4'-P energy: -64.954 bonds (distance) P-C4' energy: -66.776 flat angles C4'-P-C4' energy: -69.884 flat angles P-C4'-P energy: -52.311 tors. eta vs tors. theta energy: -98.642 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1071.996063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.996063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.909033 (E_RNA) where: Base-Base interactions energy: -722.052 where: short stacking energy: -338.070 Base-Backbone interact. energy: 0.425 local terms energy: -351.282182 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -67.263 flat angles C4'-P-C4' energy: -77.708 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -97.882 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: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1041.249471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.249471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.512705 (E_RNA) where: Base-Base interactions energy: -722.389 where: short stacking energy: -325.434 Base-Backbone interact. energy: -0.749 local terms energy: -318.374854 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -67.692 flat angles P-C4'-P energy: -56.105 tors. eta vs tors. theta energy: -87.361 Dist. restrs. and SS energy: 0.263 (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: 48 Temperature: 1.100000 Total energy: -1029.421799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.421799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.911222 (E_RNA) where: Base-Base interactions energy: -705.168 where: short stacking energy: -320.021 Base-Backbone interact. energy: 0.457 local terms energy: -325.200123 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -57.208 flat angles C4'-P-C4' energy: -64.549 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -101.832 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -959.078615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.078615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.323495 (E_RNA) where: Base-Base interactions energy: -671.348 where: short stacking energy: -290.027 Base-Backbone interact. energy: -0.677 local terms energy: -288.297765 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -75.801 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -963.434759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.434759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.887322 (E_RNA) where: Base-Base interactions energy: -658.591 where: short stacking energy: -292.087 Base-Backbone interact. energy: 1.213 local terms energy: -306.509193 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -65.926 flat angles P-C4'-P energy: -51.028 tors. eta vs tors. theta energy: -82.750 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -928.617809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.617809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.178652 (E_RNA) where: Base-Base interactions energy: -649.025 where: short stacking energy: -287.381 Base-Backbone interact. energy: -0.222 local terms energy: -279.931760 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -76.111 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -910.054616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.054616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.921512 (E_RNA) where: Base-Base interactions energy: -658.510 where: short stacking energy: -304.401 Base-Backbone interact. energy: -0.175 local terms energy: -252.236040 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -81.225 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -786.063213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.063213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.063150 (E_RNA) where: Base-Base interactions energy: -556.215 where: short stacking energy: -245.711 Base-Backbone interact. energy: -0.531 local terms energy: -233.317080 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1147.760656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.760656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.291411 (E_RNA) where: Base-Base interactions energy: -785.542 where: short stacking energy: -374.216 Base-Backbone interact. energy: -1.718 local terms energy: -361.031440 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -69.057 flat angles C4'-P-C4' energy: -77.336 flat angles P-C4'-P energy: -52.774 tors. eta vs tors. theta energy: -100.873 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1126.089351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.089351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.197049 (E_RNA) where: Base-Base interactions energy: -754.207 where: short stacking energy: -354.973 Base-Backbone interact. energy: -0.327 local terms energy: -371.663583 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -73.502 flat angles C4'-P-C4' energy: -77.072 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -104.236 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1102.827727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.827727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.229788 (E_RNA) where: Base-Base interactions energy: -742.931 where: short stacking energy: -335.436 Base-Backbone interact. energy: -0.496 local terms energy: -359.801943 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -73.320 flat angles P-C4'-P energy: -54.987 tors. eta vs tors. theta energy: -105.199 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1025.205908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.205908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.697982 (E_RNA) where: Base-Base interactions energy: -698.030 where: short stacking energy: -313.788 Base-Backbone interact. energy: -0.117 local terms energy: -327.550271 where: bonds (distance) C4'-P energy: -68.751 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -66.171 flat angles P-C4'-P energy: -53.666 tors. eta vs tors. theta energy: -85.579 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1023.814789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.814789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.532075 (E_RNA) where: Base-Base interactions energy: -691.036 where: short stacking energy: -310.672 Base-Backbone interact. energy: -0.839 local terms energy: -332.657109 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -69.520 flat angles P-C4'-P energy: -52.647 tors. eta vs tors. theta energy: -95.658 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -966.288316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.288316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.894039 (E_RNA) where: Base-Base interactions energy: -644.171 where: short stacking energy: -296.750 Base-Backbone interact. energy: -0.484 local terms energy: -322.238704 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -73.680 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -86.826 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -932.956324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.956324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.380449 (E_RNA) where: Base-Base interactions energy: -625.412 where: short stacking energy: -284.107 Base-Backbone interact. energy: -0.257 local terms energy: -307.711087 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -68.942 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -82.045 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -945.575889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.575889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.836184 (E_RNA) where: Base-Base interactions energy: -656.642 where: short stacking energy: -284.601 Base-Backbone interact. energy: -0.641 local terms energy: -289.552846 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -77.389 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -910.725180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.725180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.882060 (E_RNA) where: Base-Base interactions energy: -657.437 where: short stacking energy: -272.223 Base-Backbone interact. energy: -1.202 local terms energy: -253.243922 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -78.716 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -844.927373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.927373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.400238 (E_RNA) where: Base-Base interactions energy: -612.608 where: short stacking energy: -262.755 Base-Backbone interact. energy: -0.474 local terms energy: -235.318814 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1133.632007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.632007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.264140 (E_RNA) where: Base-Base interactions energy: -766.244 where: short stacking energy: -347.533 Base-Backbone interact. energy: -1.317 local terms energy: -366.703502 where: bonds (distance) C4'-P energy: -69.913 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -77.972 flat angles P-C4'-P energy: -51.850 tors. eta vs tors. theta energy: -105.853 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1107.317778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.317778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.046289 (E_RNA) where: Base-Base interactions energy: -761.526 where: short stacking energy: -334.196 Base-Backbone interact. energy: -0.204 local terms energy: -346.315622 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -71.468 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -104.471 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1093.441309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.441309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.126704 (E_RNA) where: Base-Base interactions energy: -748.369 where: short stacking energy: -346.815 Base-Backbone interact. energy: -0.717 local terms energy: -345.040775 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -98.819 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1024.259377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.259377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.730151 (E_RNA) where: Base-Base interactions energy: -701.991 where: short stacking energy: -305.989 Base-Backbone interact. energy: -0.637 local terms energy: -322.101254 where: bonds (distance) C4'-P energy: -71.120 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -71.294 flat angles P-C4'-P energy: -52.176 tors. eta vs tors. theta energy: -79.675 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1000.631053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.631053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.202022 (E_RNA) where: Base-Base interactions energy: -686.514 where: short stacking energy: -320.164 Base-Backbone interact. energy: -0.185 local terms energy: -314.502298 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -95.834 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -972.057332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.057332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.399003 (E_RNA) where: Base-Base interactions energy: -665.529 where: short stacking energy: -299.989 Base-Backbone interact. energy: -0.022 local terms energy: -306.848162 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -69.428 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -82.760 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -996.532777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.532777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.232184 (E_RNA) where: Base-Base interactions energy: -677.186 where: short stacking energy: -289.754 Base-Backbone interact. energy: 0.098 local terms energy: -320.143821 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -84.633 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -943.334269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.334269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.612527 (E_RNA) where: Base-Base interactions energy: -642.534 where: short stacking energy: -284.716 Base-Backbone interact. energy: -0.671 local terms energy: -300.407143 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -46.576 tors. eta vs tors. theta energy: -85.467 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -891.671448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.671448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.501188 (E_RNA) where: Base-Base interactions energy: -596.342 where: short stacking energy: -261.976 Base-Backbone interact. energy: 0.215 local terms energy: -297.374888 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -73.108 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -806.485222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.485222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.327490 (E_RNA) where: Base-Base interactions energy: -557.557 where: short stacking energy: -233.498 Base-Backbone interact. energy: -0.427 local terms energy: -252.343702 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -62.355 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -60.736 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: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1126.939448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.939448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.105984 (E_RNA) where: Base-Base interactions energy: -782.322 where: short stacking energy: -352.755 Base-Backbone interact. energy: -0.616 local terms energy: -344.168274 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -63.729 flat angles C4'-P-C4' energy: -73.230 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -105.468 Dist. restrs. and SS energy: 0.167 (S_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: -1122.252365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.252365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.360991 (E_RNA) where: Base-Base interactions energy: -768.323 where: short stacking energy: -348.172 Base-Backbone interact. energy: -1.909 local terms energy: -352.129086 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -79.306 flat angles P-C4'-P energy: -55.060 tors. eta vs tors. theta energy: -100.244 Dist. restrs. and SS energy: 0.109 (S_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: 51 Temperature: 1.000000 Total energy: -1094.074709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.074709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.496908 (E_RNA) where: Base-Base interactions energy: -758.028 where: short stacking energy: -348.247 Base-Backbone interact. energy: 0.724 local terms energy: -337.192761 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -51.553 tors. eta vs tors. theta energy: -102.614 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1054.472419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.472419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.774746 (E_RNA) where: Base-Base interactions energy: -711.847 where: short stacking energy: -335.768 Base-Backbone interact. energy: -0.319 local terms energy: -342.608328 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -50.989 tors. eta vs tors. theta energy: -104.065 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1030.199647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.199647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.503691 (E_RNA) where: Base-Base interactions energy: -707.920 where: short stacking energy: -326.172 Base-Backbone interact. energy: -1.581 local terms energy: -321.002254 where: bonds (distance) C4'-P energy: -63.170 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -65.364 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -101.158 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -999.302963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.302963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.412606 (E_RNA) where: Base-Base interactions energy: -676.785 where: short stacking energy: -305.160 Base-Backbone interact. energy: -1.436 local terms energy: -323.191616 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -64.602 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -50.793 tors. eta vs tors. theta energy: -85.711 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -924.364941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.364941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.384278 (E_RNA) where: Base-Base interactions energy: -631.703 where: short stacking energy: -286.820 Base-Backbone interact. energy: 4.214 local terms energy: -297.895152 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -67.484 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -87.581 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -905.281926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.281926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.778461 (E_RNA) where: Base-Base interactions energy: -615.245 where: short stacking energy: -274.819 Base-Backbone interact. energy: 2.599 local terms energy: -293.132995 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -46.523 tors. eta vs tors. theta energy: -77.817 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -881.841799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.841799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.398488 (E_RNA) where: Base-Base interactions energy: -612.802 where: short stacking energy: -262.234 Base-Backbone interact. energy: -0.175 local terms energy: -269.422188 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -64.510 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -762.809622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.809622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.704228 (E_RNA) where: Base-Base interactions energy: -519.226 where: short stacking energy: -199.387 Base-Backbone interact. energy: 0.026 local terms energy: -249.504960 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1139.490754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.490754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.002353 (E_RNA) where: Base-Base interactions energy: -783.756 where: short stacking energy: -356.519 Base-Backbone interact. energy: -0.188 local terms energy: -356.058182 where: bonds (distance) C4'-P energy: -67.856 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -69.433 flat angles P-C4'-P energy: -53.300 tors. eta vs tors. theta energy: -99.858 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1107.698504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.698504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.339101 (E_RNA) where: Base-Base interactions energy: -764.556 where: short stacking energy: -338.672 Base-Backbone interact. energy: -0.455 local terms energy: -343.328095 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -70.828 flat angles P-C4'-P energy: -52.270 tors. eta vs tors. theta energy: -100.974 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1071.796933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.796933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.341198 (E_RNA) where: Base-Base interactions energy: -731.009 where: short stacking energy: -340.716 Base-Backbone interact. energy: -1.290 local terms energy: -340.042404 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -75.064 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -97.176 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1074.329033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.329033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.968400 (E_RNA) where: Base-Base interactions energy: -731.823 where: short stacking energy: -333.352 Base-Backbone interact. energy: 0.006 local terms energy: -343.151148 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -76.771 flat angles P-C4'-P energy: -57.475 tors. eta vs tors. theta energy: -92.581 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1026.415154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.415154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.862768 (E_RNA) where: Base-Base interactions energy: -714.425 where: short stacking energy: -314.569 Base-Backbone interact. energy: 0.767 local terms energy: -313.205048 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -72.338 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -85.095 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1010.456005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.456005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.595315 (E_RNA) where: Base-Base interactions energy: -706.565 where: short stacking energy: -312.551 Base-Backbone interact. energy: 2.030 local terms energy: -307.060980 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -84.139 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -955.473417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.473417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.189293 (E_RNA) where: Base-Base interactions energy: -661.633 where: short stacking energy: -285.529 Base-Backbone interact. energy: -0.937 local terms energy: -293.619656 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -83.455 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -934.938625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.938625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.785475 (E_RNA) where: Base-Base interactions energy: -651.172 where: short stacking energy: -287.679 Base-Backbone interact. energy: -0.998 local terms energy: -283.615359 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -65.961 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -822.984308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.984308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.016831 (E_RNA) where: Base-Base interactions energy: -557.884 where: short stacking energy: -246.169 Base-Backbone interact. energy: 0.032 local terms energy: -269.164670 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -73.167 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: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -864.244092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.244092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.144592 (E_RNA) where: Base-Base interactions energy: -604.051 where: short stacking energy: -262.056 Base-Backbone interact. energy: -0.598 local terms energy: -260.495380 where: bonds (distance) C4'-P energy: -66.148 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1170.450552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.450552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.597780 (E_RNA) where: Base-Base interactions energy: -790.874 where: short stacking energy: -359.529 Base-Backbone interact. energy: 0.498 local terms energy: -380.221088 where: bonds (distance) C4'-P energy: -68.586 bonds (distance) P-C4' energy: -67.556 flat angles C4'-P-C4' energy: -79.059 flat angles P-C4'-P energy: -59.279 tors. eta vs tors. theta energy: -105.741 Dist. restrs. and SS energy: 0.147 (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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1114.904753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.904753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.204513 (E_RNA) where: Base-Base interactions energy: -775.350 where: short stacking energy: -367.224 Base-Backbone interact. energy: 0.573 local terms energy: -340.427218 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -110.564 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1086.250642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.250642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.666626 (E_RNA) where: Base-Base interactions energy: -728.864 where: short stacking energy: -329.364 Base-Backbone interact. energy: -0.127 local terms energy: -357.675011 where: bonds (distance) C4'-P energy: -73.063 bonds (distance) P-C4' energy: -69.193 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -49.211 tors. eta vs tors. theta energy: -97.096 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1042.939989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.939989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.488575 (E_RNA) where: Base-Base interactions energy: -727.394 where: short stacking energy: -318.978 Base-Backbone interact. energy: -0.396 local terms energy: -315.699321 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -70.925 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -90.355 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1039.444683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.444683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.176911 (E_RNA) where: Base-Base interactions energy: -721.618 where: short stacking energy: -345.942 Base-Backbone interact. energy: 0.629 local terms energy: -319.188340 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -102.221 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -972.946249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.946249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.083539 (E_RNA) where: Base-Base interactions energy: -670.157 where: short stacking energy: -305.521 Base-Backbone interact. energy: -1.076 local terms energy: -302.851444 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -83.481 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -945.051195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.051195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.501848 (E_RNA) where: Base-Base interactions energy: -633.857 where: short stacking energy: -281.435 Base-Backbone interact. energy: -1.713 local terms energy: -309.931835 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -63.216 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -53.060 tors. eta vs tors. theta energy: -82.351 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -897.973368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.973368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.322767 (E_RNA) where: Base-Base interactions energy: -612.360 where: short stacking energy: -273.747 Base-Backbone interact. energy: -1.229 local terms energy: -284.733208 where: bonds (distance) C4'-P energy: -59.698 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -80.385 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -875.828362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.828362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.346983 (E_RNA) where: Base-Base interactions energy: -616.036 where: short stacking energy: -270.467 Base-Backbone interact. energy: 0.376 local terms energy: -260.687105 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -64.744 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -841.503603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.503603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.494602 (E_RNA) where: Base-Base interactions energy: -591.614 where: short stacking energy: -255.279 Base-Backbone interact. energy: 1.201 local terms energy: -252.082037 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -77.952 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1161.367585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.367585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.842614 (E_RNA) where: Base-Base interactions energy: -792.990 where: short stacking energy: -370.635 Base-Backbone interact. energy: -0.168 local terms energy: -368.683750 where: bonds (distance) C4'-P energy: -66.974 bonds (distance) P-C4' energy: -67.138 flat angles C4'-P-C4' energy: -76.373 flat angles P-C4'-P energy: -51.483 tors. eta vs tors. theta energy: -106.716 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1142.131914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.131914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.986442 (E_RNA) where: Base-Base interactions energy: -757.981 where: short stacking energy: -352.006 Base-Backbone interact. energy: -0.734 local terms energy: -384.272193 where: bonds (distance) C4'-P energy: -71.995 bonds (distance) P-C4' energy: -70.953 flat angles C4'-P-C4' energy: -75.387 flat angles P-C4'-P energy: -55.371 tors. eta vs tors. theta energy: -110.567 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1115.543023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.543023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.062960 (E_RNA) where: Base-Base interactions energy: -769.333 where: short stacking energy: -355.392 Base-Backbone interact. energy: -0.725 local terms energy: -346.004927 where: bonds (distance) C4'-P energy: -61.530 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -71.999 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -104.141 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1045.807256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.807256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.546763 (E_RNA) where: Base-Base interactions energy: -708.218 where: short stacking energy: -324.103 Base-Backbone interact. energy: -0.660 local terms energy: -337.668842 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -64.703 flat angles C4'-P-C4' energy: -71.681 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -94.773 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1040.021383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.021383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.302191 (E_RNA) where: Base-Base interactions energy: -709.633 where: short stacking energy: -321.215 Base-Backbone interact. energy: -0.840 local terms energy: -329.829141 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -59.438 tors. eta vs tors. theta energy: -93.577 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -964.192436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.192436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.204412 (E_RNA) where: Base-Base interactions energy: -655.695 where: short stacking energy: -312.478 Base-Backbone interact. energy: -0.279 local terms energy: -309.231061 where: bonds (distance) C4'-P energy: -65.873 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -85.598 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -949.182023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.182023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.150659 (E_RNA) where: Base-Base interactions energy: -646.751 where: short stacking energy: -288.172 Base-Backbone interact. energy: -0.449 local terms energy: -303.950635 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -86.636 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -918.212732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.212732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.706420 (E_RNA) where: Base-Base interactions energy: -630.850 where: short stacking energy: -275.056 Base-Backbone interact. energy: 1.272 local terms energy: -289.129126 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -67.080 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -69.263 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -857.364364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.364364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.777310 (E_RNA) where: Base-Base interactions energy: -593.411 where: short stacking energy: -248.492 Base-Backbone interact. energy: 2.825 local terms energy: -268.191531 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -838.734025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.734025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.320941 (E_RNA) where: Base-Base interactions energy: -602.078 where: short stacking energy: -275.457 Base-Backbone interact. energy: 1.639 local terms energy: -238.882056 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1141.791253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.791253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.259058 (E_RNA) where: Base-Base interactions energy: -788.333 where: short stacking energy: -361.699 Base-Backbone interact. energy: -0.926 local terms energy: -352.999714 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -73.207 flat angles P-C4'-P energy: -47.838 tors. eta vs tors. theta energy: -104.748 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1119.481760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.481760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.938984 (E_RNA) where: Base-Base interactions energy: -774.079 where: short stacking energy: -356.048 Base-Backbone interact. energy: -0.806 local terms energy: -346.053688 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -53.995 tors. eta vs tors. theta energy: -106.092 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1091.936417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.936417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.050481 (E_RNA) where: Base-Base interactions energy: -752.205 where: short stacking energy: -354.924 Base-Backbone interact. energy: -1.446 local terms energy: -338.399961 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -69.758 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -103.735 Dist. restrs. and SS energy: 0.114 (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: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1059.501835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.501835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.018797 (E_RNA) where: Base-Base interactions energy: -736.700 where: short stacking energy: -334.603 Base-Backbone interact. energy: -0.389 local terms energy: -322.929592 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -48.867 tors. eta vs tors. theta energy: -93.045 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1060.226437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.226437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.063030 (E_RNA) where: Base-Base interactions energy: -708.436 where: short stacking energy: -327.213 Base-Backbone interact. energy: -0.439 local terms energy: -352.188280 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -64.692 flat angles C4'-P-C4' energy: -76.772 flat angles P-C4'-P energy: -54.672 tors. eta vs tors. theta energy: -99.856 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -965.296015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.296015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.115820 (E_RNA) where: Base-Base interactions energy: -658.394 where: short stacking energy: -287.133 Base-Backbone interact. energy: -0.823 local terms energy: -306.898791 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -61.727 flat angles P-C4'-P energy: -51.508 tors. eta vs tors. theta energy: -78.622 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -969.343208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.343208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.077963 (E_RNA) where: Base-Base interactions energy: -677.152 where: short stacking energy: -295.514 Base-Backbone interact. energy: -1.827 local terms energy: -291.099583 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -50.094 tors. eta vs tors. theta energy: -87.861 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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -899.833766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.833766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.193368 (E_RNA) where: Base-Base interactions energy: -633.050 where: short stacking energy: -280.912 Base-Backbone interact. energy: 0.403 local terms energy: -267.546578 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -78.554 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -863.026416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.026416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.257095 (E_RNA) where: Base-Base interactions energy: -604.097 where: short stacking energy: -254.541 Base-Backbone interact. energy: 0.542 local terms energy: -259.702809 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -825.266032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.266032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.793878 (E_RNA) where: Base-Base interactions energy: -566.469 where: short stacking energy: -240.698 Base-Backbone interact. energy: 0.084 local terms energy: -261.408595 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1154.138274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.138274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.223241 (E_RNA) where: Base-Base interactions energy: -796.914 where: short stacking energy: -372.692 Base-Backbone interact. energy: -1.040 local terms energy: -356.269083 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -77.689 flat angles P-C4'-P energy: -48.744 tors. eta vs tors. theta energy: -108.972 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1142.811897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.811897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.212632 (E_RNA) where: Base-Base interactions energy: -780.859 where: short stacking energy: -363.831 Base-Backbone interact. energy: -0.145 local terms energy: -362.208560 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -75.853 flat angles P-C4'-P energy: -53.311 tors. eta vs tors. theta energy: -111.975 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1099.365550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.365550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.820472 (E_RNA) where: Base-Base interactions energy: -753.529 where: short stacking energy: -347.156 Base-Backbone interact. energy: 0.272 local terms energy: -346.563238 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -74.451 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -107.783 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1042.628737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.628737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.048604 (E_RNA) where: Base-Base interactions energy: -710.025 where: short stacking energy: -313.758 Base-Backbone interact. energy: -0.315 local terms energy: -332.708094 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -68.616 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -95.394 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1017.306302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.306302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.320567 (E_RNA) where: Base-Base interactions energy: -702.179 where: short stacking energy: -331.312 Base-Backbone interact. energy: 1.347 local terms energy: -317.488283 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -69.970 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -98.390 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -959.970054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.970054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.552829 (E_RNA) where: Base-Base interactions energy: -669.178 where: short stacking energy: -305.323 Base-Backbone interact. energy: 1.948 local terms energy: -293.323377 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -67.672 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -87.246 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -917.449744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.449744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.643434 (E_RNA) where: Base-Base interactions energy: -628.889 where: short stacking energy: -276.024 Base-Backbone interact. energy: -0.984 local terms energy: -287.770517 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -73.969 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -955.231825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.231825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.737569 (E_RNA) where: Base-Base interactions energy: -658.018 where: short stacking energy: -293.870 Base-Backbone interact. energy: -0.864 local terms energy: -296.854755 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -64.994 flat angles P-C4'-P energy: -52.559 tors. eta vs tors. theta energy: -77.862 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -824.334096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.334096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.227810 (E_RNA) where: Base-Base interactions energy: -574.799 where: short stacking energy: -226.108 Base-Backbone interact. energy: -0.071 local terms energy: -255.357559 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -823.003812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.003812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.063924 (E_RNA) where: Base-Base interactions energy: -561.852 where: short stacking energy: -249.159 Base-Backbone interact. energy: -0.779 local terms energy: -263.432949 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -65.277 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1155.995078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.995078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.182264 (E_RNA) where: Base-Base interactions energy: -791.529 where: short stacking energy: -372.764 Base-Backbone interact. energy: -0.490 local terms energy: -364.163383 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -69.568 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -113.606 Dist. restrs. and SS energy: 0.187 (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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1119.005884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.005884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.595341 (E_RNA) where: Base-Base interactions energy: -774.814 where: short stacking energy: -374.684 Base-Backbone interact. energy: -0.568 local terms energy: -344.213103 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -79.913 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -103.591 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1119.300662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.300662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.746180 (E_RNA) where: Base-Base interactions energy: -766.776 where: short stacking energy: -364.619 Base-Backbone interact. energy: 1.186 local terms energy: -354.156655 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -65.298 flat angles C4'-P-C4' energy: -74.827 flat angles P-C4'-P energy: -49.309 tors. eta vs tors. theta energy: -109.200 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1069.689207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.689207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.080515 (E_RNA) where: Base-Base interactions energy: -732.836 where: short stacking energy: -334.100 Base-Backbone interact. energy: -0.282 local terms energy: -336.962374 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -70.186 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -56.134 tors. eta vs tors. theta energy: -89.742 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1039.305510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.305510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.038928 (E_RNA) where: Base-Base interactions energy: -709.734 where: short stacking energy: -338.258 Base-Backbone interact. energy: 3.667 local terms energy: -333.972752 where: bonds (distance) C4'-P energy: -61.027 bonds (distance) P-C4' energy: -60.775 flat angles C4'-P-C4' energy: -70.391 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -97.856 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -947.876273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.876273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.058462 (E_RNA) where: Base-Base interactions energy: -632.351 where: short stacking energy: -295.304 Base-Backbone interact. energy: -1.041 local terms energy: -315.666089 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -86.566 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -934.644037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.644037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.979812 (E_RNA) where: Base-Base interactions energy: -636.871 where: short stacking energy: -284.673 Base-Backbone interact. energy: -0.811 local terms energy: -299.297910 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -83.560 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: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -950.113275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.113275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.534286 (E_RNA) where: Base-Base interactions energy: -658.581 where: short stacking energy: -307.373 Base-Backbone interact. energy: -1.078 local terms energy: -290.874666 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -84.920 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -842.959765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.229483 (E_RNA) where: Base-Base interactions energy: -572.217 where: short stacking energy: -237.121 Base-Backbone interact. energy: -2.718 local terms energy: -272.294265 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -67.041 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -856.448384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.448384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.117752 (E_RNA) where: Base-Base interactions energy: -588.151 where: short stacking energy: -246.420 Base-Backbone interact. energy: -1.926 local terms energy: -268.040031 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -68.166 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -62.379 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1143.556217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.556217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.044241 (E_RNA) where: Base-Base interactions energy: -783.138 where: short stacking energy: -366.679 Base-Backbone interact. energy: -0.311 local terms energy: -360.595353 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -77.219 flat angles P-C4'-P energy: -59.217 tors. eta vs tors. theta energy: -102.656 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1113.831413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.831413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.209300 (E_RNA) where: Base-Base interactions energy: -748.244 where: short stacking energy: -356.706 Base-Backbone interact. energy: -0.321 local terms energy: -365.644308 where: bonds (distance) C4'-P energy: -71.573 bonds (distance) P-C4' energy: -64.165 flat angles C4'-P-C4' energy: -73.801 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -103.213 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1126.637672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.637672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.987176 (E_RNA) where: Base-Base interactions energy: -757.580 where: short stacking energy: -373.730 Base-Backbone interact. energy: -0.203 local terms energy: -369.204408 where: bonds (distance) C4'-P energy: -69.486 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -80.348 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -106.074 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1055.582253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.582253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.276389 (E_RNA) where: Base-Base interactions energy: -722.399 where: short stacking energy: -341.875 Base-Backbone interact. energy: -0.152 local terms energy: -333.724618 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -76.633 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -97.996 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1017.736807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.736807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.115253 (E_RNA) where: Base-Base interactions energy: -693.870 where: short stacking energy: -312.240 Base-Backbone interact. energy: -0.370 local terms energy: -324.875512 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -63.012 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -97.830 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -948.644804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.644804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.106238 (E_RNA) where: Base-Base interactions energy: -657.837 where: short stacking energy: -307.728 Base-Backbone interact. energy: 3.952 local terms energy: -295.220922 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -63.969 flat angles C4'-P-C4' energy: -68.193 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -81.645 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -959.017374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.017374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.801701 (E_RNA) where: Base-Base interactions energy: -669.053 where: short stacking energy: -292.971 Base-Backbone interact. energy: -0.380 local terms energy: -290.368286 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -81.068 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -953.337625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.337625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.686678 (E_RNA) where: Base-Base interactions energy: -660.702 where: short stacking energy: -283.167 Base-Backbone interact. energy: -0.270 local terms energy: -292.714963 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -85.277 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -876.558152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.558152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.481141 (E_RNA) where: Base-Base interactions energy: -603.433 where: short stacking energy: -254.917 Base-Backbone interact. energy: -0.678 local terms energy: -274.370168 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -74.834 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -822.127175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.127175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.346166 (E_RNA) where: Base-Base interactions energy: -564.630 where: short stacking energy: -229.141 Base-Backbone interact. energy: -1.176 local terms energy: -260.539495 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1133.957893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.957893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.413940 (E_RNA) where: Base-Base interactions energy: -784.622 where: short stacking energy: -360.489 Base-Backbone interact. energy: -0.925 local terms energy: -348.866828 where: bonds (distance) C4'-P energy: -62.668 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -75.904 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -102.742 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1095.522162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.522162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.944089 (E_RNA) where: Base-Base interactions energy: -748.063 where: short stacking energy: -347.448 Base-Backbone interact. energy: 0.846 local terms energy: -348.726240 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -99.776 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1090.343325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.343325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.753884 (E_RNA) where: Base-Base interactions energy: -754.804 where: short stacking energy: -344.784 Base-Backbone interact. energy: -0.834 local terms energy: -335.116275 where: bonds (distance) C4'-P energy: -60.059 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -75.196 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -101.410 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1052.531472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.531472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.174591 (E_RNA) where: Base-Base interactions energy: -718.914 where: short stacking energy: -328.992 Base-Backbone interact. energy: -0.312 local terms energy: -333.948587 where: bonds (distance) C4'-P energy: -66.491 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -67.327 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -88.655 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1037.345526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.345526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.819740 (E_RNA) where: Base-Base interactions energy: -696.348 where: short stacking energy: -329.255 Base-Backbone interact. energy: 0.034 local terms energy: -341.506218 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -100.029 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -977.665625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.665625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.632981 (E_RNA) where: Base-Base interactions energy: -666.652 where: short stacking energy: -299.510 Base-Backbone interact. energy: -0.048 local terms energy: -312.933616 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -64.230 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -91.244 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -963.396614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.396614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.909707 (E_RNA) where: Base-Base interactions energy: -651.133 where: short stacking energy: -304.127 Base-Backbone interact. energy: 3.210 local terms energy: -315.986891 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -97.129 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -916.989226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.989226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.223269 (E_RNA) where: Base-Base interactions energy: -625.966 where: short stacking energy: -272.442 Base-Backbone interact. energy: 1.179 local terms energy: -292.436893 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -73.392 Dist. restrs. and SS energy: 0.234 (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: 59 Temperature: 1.300000 Total energy: -871.594675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.594675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.643212 (E_RNA) where: Base-Base interactions energy: -612.346 where: short stacking energy: -256.394 Base-Backbone interact. energy: -0.220 local terms energy: -260.077077 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -68.181 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -819.759331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.759331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.100740 (E_RNA) where: Base-Base interactions energy: -573.261 where: short stacking energy: -244.405 Base-Backbone interact. energy: -1.569 local terms energy: -251.271610 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -71.998 Dist. restrs. and SS energy: 6.341 (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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1122.309237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.309237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.620587 (E_RNA) where: Base-Base interactions energy: -774.126 where: short stacking energy: -346.716 Base-Backbone interact. energy: -1.619 local terms energy: -346.875214 where: bonds (distance) C4'-P energy: -62.109 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -69.413 flat angles P-C4'-P energy: -55.394 tors. eta vs tors. theta energy: -98.990 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1093.602695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.602695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.118014 (E_RNA) where: Base-Base interactions energy: -743.845 where: short stacking energy: -353.956 Base-Backbone interact. energy: -0.207 local terms energy: -350.066369 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -70.305 flat angles C4'-P-C4' energy: -74.951 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -99.044 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1091.758461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.758461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.017366 (E_RNA) where: Base-Base interactions energy: -764.001 where: short stacking energy: -352.837 Base-Backbone interact. energy: -0.259 local terms energy: -327.756826 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -62.033 flat angles C4'-P-C4' energy: -74.809 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -103.149 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1056.997600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.997600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.594933 (E_RNA) where: Base-Base interactions energy: -733.751 where: short stacking energy: -316.745 Base-Backbone interact. energy: 0.996 local terms energy: -324.840761 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -64.808 flat angles C4'-P-C4' energy: -69.261 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -91.253 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1011.523566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.523566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.008715 (E_RNA) where: Base-Base interactions energy: -704.401 where: short stacking energy: -321.998 Base-Backbone interact. energy: 0.508 local terms energy: -308.115229 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -86.235 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -979.194138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.194138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.044124 (E_RNA) where: Base-Base interactions energy: -668.098 where: short stacking energy: -305.085 Base-Backbone interact. energy: -1.237 local terms energy: -310.709281 where: bonds (distance) C4'-P energy: -64.434 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -69.231 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -83.252 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: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -967.441377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.441377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.645812 (E_RNA) where: Base-Base interactions energy: -672.066 where: short stacking energy: -299.704 Base-Backbone interact. energy: 0.142 local terms energy: -295.721673 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -91.147 Dist. restrs. and SS energy: 0.204 (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: 60 Temperature: 1.250000 Total energy: -925.366902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.366902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.050342 (E_RNA) where: Base-Base interactions energy: -643.431 where: short stacking energy: -288.073 Base-Backbone interact. energy: -0.678 local terms energy: -281.940705 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -77.588 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -900.690452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.690452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.574830 (E_RNA) where: Base-Base interactions energy: -628.926 where: short stacking energy: -276.259 Base-Backbone interact. energy: -0.950 local terms energy: -272.699120 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -59.016 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -77.358 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -802.889280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.889280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.691049 (E_RNA) where: Base-Base interactions energy: -529.012 where: short stacking energy: -228.559 Base-Backbone interact. energy: -1.574 local terms energy: -278.105309 where: bonds (distance) C4'-P energy: -61.081 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: 5.802 (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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1144.611701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.611701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.799171 (E_RNA) where: Base-Base interactions energy: -765.982 where: short stacking energy: -366.028 Base-Backbone interact. energy: 0.916 local terms energy: -379.733075 where: bonds (distance) C4'-P energy: -67.505 bonds (distance) P-C4' energy: -70.067 flat angles C4'-P-C4' energy: -75.580 flat angles P-C4'-P energy: -56.901 tors. eta vs tors. theta energy: -109.680 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1116.041431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.041431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.540908 (E_RNA) where: Base-Base interactions energy: -757.269 where: short stacking energy: -352.943 Base-Backbone interact. energy: -0.974 local terms energy: -358.298059 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -74.823 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -105.284 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1097.602428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.602428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.040138 (E_RNA) where: Base-Base interactions energy: -744.287 where: short stacking energy: -364.290 Base-Backbone interact. energy: -0.185 local terms energy: -353.567351 where: bonds (distance) C4'-P energy: -61.904 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -73.660 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -104.745 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1078.306666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.306666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.484141 (E_RNA) where: Base-Base interactions energy: -724.360 where: short stacking energy: -348.636 Base-Backbone interact. energy: -0.562 local terms energy: -354.562038 where: bonds (distance) C4'-P energy: -66.762 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -75.731 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -96.300 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1029.257707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.257707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.623589 (E_RNA) where: Base-Base interactions energy: -687.724 where: short stacking energy: -325.154 Base-Backbone interact. energy: -1.264 local terms energy: -340.635434 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -70.118 flat angles P-C4'-P energy: -50.402 tors. eta vs tors. theta energy: -97.786 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -975.940854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.940854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.535233 (E_RNA) where: Base-Base interactions energy: -682.819 where: short stacking energy: -309.430 Base-Backbone interact. energy: -1.380 local terms energy: -292.336058 where: bonds (distance) C4'-P energy: -60.828 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -75.449 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -916.864517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.864517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.316361 (E_RNA) where: Base-Base interactions energy: -641.271 where: short stacking energy: -274.555 Base-Backbone interact. energy: -1.350 local terms energy: -274.695352 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -953.200403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.200403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.330725 (E_RNA) where: Base-Base interactions energy: -666.966 where: short stacking energy: -297.752 Base-Backbone interact. energy: 1.347 local terms energy: -288.712409 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -62.117 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -86.545 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -883.762555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.762555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.600481 (E_RNA) where: Base-Base interactions energy: -635.167 where: short stacking energy: -267.224 Base-Backbone interact. energy: 1.515 local terms energy: -250.948326 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -782.102745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.102745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.941064 (E_RNA) where: Base-Base interactions energy: -554.524 where: short stacking energy: -227.160 Base-Backbone interact. energy: -0.163 local terms energy: -236.253888 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -45.881 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1155.574396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.574396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.006213 (E_RNA) where: Base-Base interactions energy: -798.335 where: short stacking energy: -387.966 Base-Backbone interact. energy: -0.047 local terms energy: -357.624133 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -76.790 flat angles P-C4'-P energy: -51.563 tors. eta vs tors. theta energy: -113.960 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1102.619505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.619505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.532054 (E_RNA) where: Base-Base interactions energy: -754.659 where: short stacking energy: -360.882 Base-Backbone interact. energy: -0.424 local terms energy: -348.449653 where: bonds (distance) C4'-P energy: -65.774 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -76.470 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -105.310 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: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1068.804407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.804407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.180011 (E_RNA) where: Base-Base interactions energy: -726.725 where: short stacking energy: -329.441 Base-Backbone interact. energy: -0.260 local terms energy: -342.194591 where: bonds (distance) C4'-P energy: -60.905 bonds (distance) P-C4' energy: -70.550 flat angles C4'-P-C4' energy: -72.830 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -97.499 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1083.541227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.541227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.963170 (E_RNA) where: Base-Base interactions energy: -736.895 where: short stacking energy: -343.948 Base-Backbone interact. energy: -1.034 local terms energy: -346.034381 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -71.476 flat angles P-C4'-P energy: -50.830 tors. eta vs tors. theta energy: -106.537 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1017.531505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.531505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.389797 (E_RNA) where: Base-Base interactions energy: -696.225 where: short stacking energy: -311.153 Base-Backbone interact. energy: -0.619 local terms energy: -321.545224 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -66.404 flat angles P-C4'-P energy: -54.212 tors. eta vs tors. theta energy: -83.640 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -981.256552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.256552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.707225 (E_RNA) where: Base-Base interactions energy: -683.893 where: short stacking energy: -310.598 Base-Backbone interact. energy: 0.074 local terms energy: -297.888145 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -87.268 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -971.402551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.402551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.260627 (E_RNA) where: Base-Base interactions energy: -667.153 where: short stacking energy: -303.050 Base-Backbone interact. energy: -0.229 local terms energy: -304.878629 where: bonds (distance) C4'-P energy: -63.113 bonds (distance) P-C4' energy: -62.323 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -82.326 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -894.519948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.519948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.082515 (E_RNA) where: Base-Base interactions energy: -592.964 where: short stacking energy: -255.774 Base-Backbone interact. energy: -1.763 local terms energy: -300.356124 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -48.484 tors. eta vs tors. theta energy: -70.952 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -898.608237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.608237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.873102 (E_RNA) where: Base-Base interactions energy: -625.867 where: short stacking energy: -283.721 Base-Backbone interact. energy: 6.265 local terms energy: -281.271164 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -782.253965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.253965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.614051 (E_RNA) where: Base-Base interactions energy: -523.728 where: short stacking energy: -232.770 Base-Backbone interact. energy: -0.836 local terms energy: -265.050171 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 7.360 (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: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1144.240664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.240664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.654940 (E_RNA) where: Base-Base interactions energy: -786.198 where: short stacking energy: -389.221 Base-Backbone interact. energy: 1.620 local terms energy: -360.076840 where: bonds (distance) C4'-P energy: -58.276 bonds (distance) P-C4' energy: -67.075 flat angles C4'-P-C4' energy: -71.811 flat angles P-C4'-P energy: -52.560 tors. eta vs tors. theta energy: -110.354 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1114.113626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.113626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.883978 (E_RNA) where: Base-Base interactions energy: -756.667 where: short stacking energy: -353.727 Base-Backbone interact. energy: -0.620 local terms energy: -357.597640 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -69.936 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -48.998 tors. eta vs tors. theta energy: -106.596 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1079.182300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.182300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.948146 (E_RNA) where: Base-Base interactions energy: -745.675 where: short stacking energy: -349.919 Base-Backbone interact. energy: 2.190 local terms energy: -336.462932 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -71.103 flat angles P-C4'-P energy: -52.362 tors. eta vs tors. theta energy: -104.721 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1070.098376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.098376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.544307 (E_RNA) where: Base-Base interactions energy: -712.696 where: short stacking energy: -332.398 Base-Backbone interact. energy: -0.639 local terms energy: -357.209322 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -66.904 flat angles C4'-P-C4' energy: -72.936 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -103.691 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1015.256592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.256592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.965493 (E_RNA) where: Base-Base interactions energy: -688.710 where: short stacking energy: -305.083 Base-Backbone interact. energy: 1.323 local terms energy: -328.578178 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -70.971 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -85.846 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -995.338304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.338304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.008223 (E_RNA) where: Base-Base interactions energy: -676.606 where: short stacking energy: -289.860 Base-Backbone interact. energy: 1.025 local terms energy: -320.427639 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -71.819 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -83.154 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -964.276962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.276962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.060521 (E_RNA) where: Base-Base interactions energy: -654.770 where: short stacking energy: -281.121 Base-Backbone interact. energy: 2.411 local terms energy: -312.701377 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -82.310 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -921.944772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.944772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.870122 (E_RNA) where: Base-Base interactions energy: -622.395 where: short stacking energy: -289.306 Base-Backbone interact. energy: -1.280 local terms energy: -299.195955 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -59.707 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -80.431 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -895.503081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.503081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.068008 (E_RNA) where: Base-Base interactions energy: -623.540 where: short stacking energy: -281.543 Base-Backbone interact. energy: -0.625 local terms energy: -271.902562 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -75.334 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -804.121708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.121708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.575089 (E_RNA) where: Base-Base interactions energy: -562.425 where: short stacking energy: -237.280 Base-Backbone interact. energy: 1.668 local terms energy: -244.818165 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1143.184236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.184236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.427647 (E_RNA) where: Base-Base interactions energy: -776.780 where: short stacking energy: -354.498 Base-Backbone interact. energy: -0.904 local terms energy: -365.743833 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -71.564 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -50.322 tors. eta vs tors. theta energy: -103.132 Dist. restrs. and SS energy: 0.243 (S_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: 64 Temperature: 0.950000 Total energy: -1119.448061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.448061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.874438 (E_RNA) where: Base-Base interactions energy: -758.741 where: short stacking energy: -344.116 Base-Backbone interact. energy: -1.398 local terms energy: -359.735267 where: bonds (distance) C4'-P energy: -70.621 bonds (distance) P-C4' energy: -67.320 flat angles C4'-P-C4' energy: -72.669 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -101.170 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1104.464527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.464527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.726237 (E_RNA) where: Base-Base interactions energy: -741.543 where: short stacking energy: -353.782 Base-Backbone interact. energy: -0.114 local terms energy: -363.069274 where: bonds (distance) C4'-P energy: -66.960 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -72.382 flat angles P-C4'-P energy: -51.473 tors. eta vs tors. theta energy: -109.606 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1059.013467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.013467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.438714 (E_RNA) where: Base-Base interactions energy: -719.686 where: short stacking energy: -332.399 Base-Backbone interact. energy: 1.068 local terms energy: -340.820696 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -66.979 flat angles C4'-P-C4' energy: -71.559 flat angles P-C4'-P energy: -51.365 tors. eta vs tors. theta energy: -96.221 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1046.485322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.485322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.338107 (E_RNA) where: Base-Base interactions energy: -723.504 where: short stacking energy: -319.714 Base-Backbone interact. energy: -1.257 local terms energy: -322.576445 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -77.182 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -90.663 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -992.548742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.548742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.505903 (E_RNA) where: Base-Base interactions energy: -664.847 where: short stacking energy: -297.773 Base-Backbone interact. energy: 1.157 local terms energy: -329.816475 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -75.285 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -90.991 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -958.091666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.091666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.728171 (E_RNA) where: Base-Base interactions energy: -667.241 where: short stacking energy: -297.939 Base-Backbone interact. energy: 4.471 local terms energy: -298.958030 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -84.166 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -919.524267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.524267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.292678 (E_RNA) where: Base-Base interactions energy: -631.268 where: short stacking energy: -284.243 Base-Backbone interact. energy: -0.781 local terms energy: -289.244269 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -79.055 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -851.388202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.388202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.821405 (E_RNA) where: Base-Base interactions energy: -604.087 where: short stacking energy: -257.800 Base-Backbone interact. energy: 0.851 local terms energy: -248.585651 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -73.285 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -853.993146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.993146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.362019 (E_RNA) where: Base-Base interactions energy: -596.006 where: short stacking energy: -250.462 Base-Backbone interact. energy: -1.548 local terms energy: -256.807835 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1137.600741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.600741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.975219 (E_RNA) where: Base-Base interactions energy: -780.120 where: short stacking energy: -372.372 Base-Backbone interact. energy: -2.704 local terms energy: -355.150889 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -61.262 flat angles C4'-P-C4' energy: -77.167 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -104.077 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1102.604855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.604855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.981653 (E_RNA) where: Base-Base interactions energy: -754.739 where: short stacking energy: -350.205 Base-Backbone interact. energy: -0.494 local terms energy: -347.748397 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -69.871 flat angles C4'-P-C4' energy: -75.158 flat angles P-C4'-P energy: -55.382 tors. eta vs tors. theta energy: -93.204 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1097.623650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.623650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.092245 (E_RNA) where: Base-Base interactions energy: -748.483 where: short stacking energy: -354.050 Base-Backbone interact. energy: -0.128 local terms energy: -349.481622 where: bonds (distance) C4'-P energy: -60.889 bonds (distance) P-C4' energy: -62.983 flat angles C4'-P-C4' energy: -76.112 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -106.493 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1072.163518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.163518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.284728 (E_RNA) where: Base-Base interactions energy: -735.901 where: short stacking energy: -343.781 Base-Backbone interact. energy: -0.721 local terms energy: -336.663657 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -71.132 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -94.665 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1021.665680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.665680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.665715 (E_RNA) where: Base-Base interactions energy: -694.452 where: short stacking energy: -306.021 Base-Backbone interact. energy: 1.151 local terms energy: -329.364696 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -70.077 flat angles P-C4'-P energy: -47.415 tors. eta vs tors. theta energy: -94.525 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -993.267781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.267781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.776938 (E_RNA) where: Base-Base interactions energy: -672.238 where: short stacking energy: -301.438 Base-Backbone interact. energy: -0.179 local terms energy: -321.360202 where: bonds (distance) C4'-P energy: -62.211 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -97.640 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -977.757020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.757020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.171914 (E_RNA) where: Base-Base interactions energy: -680.268 where: short stacking energy: -307.745 Base-Backbone interact. energy: -0.377 local terms energy: -297.527733 where: bonds (distance) C4'-P energy: -65.709 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -948.989550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.989550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.689029 (E_RNA) where: Base-Base interactions energy: -661.184 where: short stacking energy: -295.528 Base-Backbone interact. energy: -1.482 local terms energy: -287.022866 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -84.461 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -844.299578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.299578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.141263 (E_RNA) where: Base-Base interactions energy: -568.224 where: short stacking energy: -240.428 Base-Backbone interact. energy: 1.586 local terms energy: -284.503453 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -67.463 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -67.228 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: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -841.944726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.944726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.358578 (E_RNA) where: Base-Base interactions energy: -598.021 where: short stacking energy: -261.827 Base-Backbone interact. energy: 0.965 local terms energy: -245.302573 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -69.846 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1123.927593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.927593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.955858 (E_RNA) where: Base-Base interactions energy: -771.074 where: short stacking energy: -359.209 Base-Backbone interact. energy: -0.362 local terms energy: -354.520032 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -70.372 flat angles P-C4'-P energy: -59.736 tors. eta vs tors. theta energy: -107.087 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1093.963047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.963047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.532727 (E_RNA) where: Base-Base interactions energy: -760.637 where: short stacking energy: -351.253 Base-Backbone interact. energy: -0.490 local terms energy: -333.405154 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -63.044 flat angles C4'-P-C4' energy: -70.896 flat angles P-C4'-P energy: -47.297 tors. eta vs tors. theta energy: -96.393 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1102.293421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.293421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.072284 (E_RNA) where: Base-Base interactions energy: -760.252 where: short stacking energy: -371.940 Base-Backbone interact. energy: 0.214 local terms energy: -343.034792 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -66.159 flat angles C4'-P-C4' energy: -73.056 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -104.350 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1037.697423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.697423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.435927 (E_RNA) where: Base-Base interactions energy: -724.404 where: short stacking energy: -324.343 Base-Backbone interact. energy: -1.262 local terms energy: -312.769907 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -94.278 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1035.875834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.875834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.325238 (E_RNA) where: Base-Base interactions energy: -719.804 where: short stacking energy: -326.656 Base-Backbone interact. energy: -0.153 local terms energy: -316.368368 where: bonds (distance) C4'-P energy: -57.407 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -93.781 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1014.763570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.763570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.029479 (E_RNA) where: Base-Base interactions energy: -689.418 where: short stacking energy: -331.939 Base-Backbone interact. energy: -0.090 local terms energy: -326.521343 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -69.311 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -95.498 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -947.660688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.660688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.352485 (E_RNA) where: Base-Base interactions energy: -647.978 where: short stacking energy: -288.681 Base-Backbone interact. energy: -0.903 local terms energy: -299.471346 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -48.955 tors. eta vs tors. theta energy: -81.244 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: 66 Temperature: 1.250000 Total energy: -951.776577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.776577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.718249 (E_RNA) where: Base-Base interactions energy: -648.509 where: short stacking energy: -282.375 Base-Backbone interact. energy: -0.539 local terms energy: -304.669931 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -98.286 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -844.247351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.247351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.089833 (E_RNA) where: Base-Base interactions energy: -578.872 where: short stacking energy: -233.778 Base-Backbone interact. energy: 3.210 local terms energy: -269.427359 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -46.261 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -822.597856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.597856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.069186 (E_RNA) where: Base-Base interactions energy: -555.625 where: short stacking energy: -236.921 Base-Backbone interact. energy: -0.549 local terms energy: -266.895865 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -68.280 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 0.471 (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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1132.978377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.978377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.436472 (E_RNA) where: Base-Base interactions energy: -772.902 where: short stacking energy: -369.155 Base-Backbone interact. energy: -0.202 local terms energy: -360.332507 where: bonds (distance) C4'-P energy: -66.508 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -73.550 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -103.508 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1129.629169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.629169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.240599 (E_RNA) where: Base-Base interactions energy: -776.059 where: short stacking energy: -357.587 Base-Backbone interact. energy: 0.020 local terms energy: -354.201118 where: bonds (distance) C4'-P energy: -61.081 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -75.846 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -99.278 Dist. restrs. and SS energy: 0.611 (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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1107.522951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.522951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.921472 (E_RNA) where: Base-Base interactions energy: -768.004 where: short stacking energy: -373.012 Base-Backbone interact. energy: -0.585 local terms energy: -339.332269 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -67.434 flat angles P-C4'-P energy: -51.524 tors. eta vs tors. theta energy: -106.993 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1049.926000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.926000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.282969 (E_RNA) where: Base-Base interactions energy: -738.653 where: short stacking energy: -345.072 Base-Backbone interact. energy: -0.620 local terms energy: -312.009866 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -96.587 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1033.500210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.500210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.817698 (E_RNA) where: Base-Base interactions energy: -715.371 where: short stacking energy: -321.719 Base-Backbone interact. energy: -1.473 local terms energy: -316.972941 where: bonds (distance) C4'-P energy: -61.399 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -93.259 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1010.109492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.109492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.844478 (E_RNA) where: Base-Base interactions energy: -672.340 where: short stacking energy: -303.180 Base-Backbone interact. energy: -0.683 local terms energy: -337.821059 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -65.019 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -93.289 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -968.883987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.883987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.648477 (E_RNA) where: Base-Base interactions energy: -677.187 where: short stacking energy: -308.631 Base-Backbone interact. energy: -1.540 local terms energy: -290.921454 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -67.012 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -85.256 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -923.799870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.799870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.869542 (E_RNA) where: Base-Base interactions energy: -634.670 where: short stacking energy: -283.429 Base-Backbone interact. energy: -0.498 local terms energy: -289.702262 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -78.952 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -868.430976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.430976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.864228 (E_RNA) where: Base-Base interactions energy: -596.823 where: short stacking energy: -259.884 Base-Backbone interact. energy: -0.287 local terms energy: -272.753463 where: bonds (distance) C4'-P energy: -57.553 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -72.425 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -834.083821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.083821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.112999 (E_RNA) where: Base-Base interactions energy: -559.262 where: short stacking energy: -237.575 Base-Backbone interact. energy: 0.315 local terms energy: -278.165938 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -67.274 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1136.581005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.581005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.081062 (E_RNA) where: Base-Base interactions energy: -775.578 where: short stacking energy: -371.581 Base-Backbone interact. energy: -0.229 local terms energy: -361.274425 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -68.860 flat angles C4'-P-C4' energy: -80.890 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -102.610 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1124.677099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.677099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.699613 (E_RNA) where: Base-Base interactions energy: -774.089 where: short stacking energy: -369.573 Base-Backbone interact. energy: -0.399 local terms energy: -351.211982 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -65.229 flat angles C4'-P-C4' energy: -74.961 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -111.159 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1095.467324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.467324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.763873 (E_RNA) where: Base-Base interactions energy: -733.194 where: short stacking energy: -342.282 Base-Backbone interact. energy: -0.593 local terms energy: -361.977368 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -64.170 flat angles C4'-P-C4' energy: -73.696 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -104.826 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1055.720166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.720166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.437783 (E_RNA) where: Base-Base interactions energy: -727.202 where: short stacking energy: -328.805 Base-Backbone interact. energy: 0.516 local terms energy: -330.751841 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -66.265 flat angles C4'-P-C4' energy: -70.425 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -96.776 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1033.803496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.803496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.994503 (E_RNA) where: Base-Base interactions energy: -690.662 where: short stacking energy: -313.255 Base-Backbone interact. energy: -0.341 local terms energy: -343.991218 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -68.569 flat angles C4'-P-C4' energy: -75.097 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -96.335 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -984.255122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.255122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.272549 (E_RNA) where: Base-Base interactions energy: -685.863 where: short stacking energy: -308.022 Base-Backbone interact. energy: -0.567 local terms energy: -298.841794 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -93.132 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -977.612350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.612350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.992635 (E_RNA) where: Base-Base interactions energy: -685.343 where: short stacking energy: -310.170 Base-Backbone interact. energy: 2.046 local terms energy: -294.695742 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -67.829 flat angles P-C4'-P energy: -49.131 tors. eta vs tors. theta energy: -90.250 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -970.931862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.931862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.776637 (E_RNA) where: Base-Base interactions energy: -678.964 where: short stacking energy: -291.434 Base-Backbone interact. energy: 2.934 local terms energy: -295.747096 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -85.036 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -865.415575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.415575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.958158 (E_RNA) where: Base-Base interactions energy: -588.904 where: short stacking energy: -246.075 Base-Backbone interact. energy: -0.725 local terms energy: -280.330057 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -67.761 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -69.661 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -847.340651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.340651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.444088 (E_RNA) where: Base-Base interactions energy: -582.014 where: short stacking energy: -250.988 Base-Backbone interact. energy: -1.029 local terms energy: -265.400625 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1133.530983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.530983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.768349 (E_RNA) where: Base-Base interactions energy: -781.849 where: short stacking energy: -378.168 Base-Backbone interact. energy: -1.055 local terms energy: -350.863792 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -73.449 flat angles P-C4'-P energy: -50.794 tors. eta vs tors. theta energy: -107.104 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1127.870664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.870664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.192586 (E_RNA) where: Base-Base interactions energy: -770.267 where: short stacking energy: -368.050 Base-Backbone interact. energy: 0.749 local terms energy: -358.674555 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -55.214 tors. eta vs tors. theta energy: -116.348 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1068.130569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.130569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.889524 (E_RNA) where: Base-Base interactions energy: -719.560 where: short stacking energy: -335.654 Base-Backbone interact. energy: -0.431 local terms energy: -348.898359 where: bonds (distance) C4'-P energy: -64.081 bonds (distance) P-C4' energy: -69.990 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -50.153 tors. eta vs tors. theta energy: -97.172 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1065.339703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.339703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.490237 (E_RNA) where: Base-Base interactions energy: -715.361 where: short stacking energy: -332.347 Base-Backbone interact. energy: 1.904 local terms energy: -353.033419 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -75.793 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -102.554 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1034.095379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.095379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.527578 (E_RNA) where: Base-Base interactions energy: -700.980 where: short stacking energy: -311.224 Base-Backbone interact. energy: -0.680 local terms energy: -332.867586 where: bonds (distance) C4'-P energy: -62.104 bonds (distance) P-C4' energy: -66.597 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -95.484 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -990.433872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.433872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.949708 (E_RNA) where: Base-Base interactions energy: -671.408 where: short stacking energy: -294.062 Base-Backbone interact. energy: -0.163 local terms energy: -319.378724 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -67.713 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -87.761 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -966.533699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.533699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.065217 (E_RNA) where: Base-Base interactions energy: -661.933 where: short stacking energy: -295.443 Base-Backbone interact. energy: -0.439 local terms energy: -304.693405 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -66.191 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -85.570 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -915.666883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.666883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.022550 (E_RNA) where: Base-Base interactions energy: -642.228 where: short stacking energy: -284.704 Base-Backbone interact. energy: -0.372 local terms energy: -273.423068 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -83.559 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -838.971018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.971018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.968083 (E_RNA) where: Base-Base interactions energy: -575.486 where: short stacking energy: -239.503 Base-Backbone interact. energy: -0.479 local terms energy: -267.003006 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -68.264 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -813.354754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.354754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.394916 (E_RNA) where: Base-Base interactions energy: -598.044 where: short stacking energy: -241.957 Base-Backbone interact. energy: 1.466 local terms energy: -217.817468 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1163.137670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.137670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.285945 (E_RNA) where: Base-Base interactions energy: -797.167 where: short stacking energy: -377.674 Base-Backbone interact. energy: -0.026 local terms energy: -366.092470 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -71.623 flat angles C4'-P-C4' energy: -75.691 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -109.397 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1122.696576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.696576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.073617 (E_RNA) where: Base-Base interactions energy: -764.523 where: short stacking energy: -365.667 Base-Backbone interact. energy: -0.325 local terms energy: -358.225887 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -75.576 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -104.951 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1084.706885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.706885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.458974 (E_RNA) where: Base-Base interactions energy: -732.839 where: short stacking energy: -352.679 Base-Backbone interact. energy: -1.598 local terms energy: -351.022692 where: bonds (distance) C4'-P energy: -60.158 bonds (distance) P-C4' energy: -64.209 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -53.747 tors. eta vs tors. theta energy: -99.481 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1047.965380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.965380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.339992 (E_RNA) where: Base-Base interactions energy: -728.650 where: short stacking energy: -328.220 Base-Backbone interact. energy: 2.953 local terms energy: -323.642540 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -102.398 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1027.991236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.991236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.487093 (E_RNA) where: Base-Base interactions energy: -702.554 where: short stacking energy: -321.859 Base-Backbone interact. energy: 0.227 local terms energy: -327.160075 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -66.924 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -89.324 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1025.282394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.282394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.718536 (E_RNA) where: Base-Base interactions energy: -697.946 where: short stacking energy: -319.672 Base-Backbone interact. energy: -1.363 local terms energy: -326.409656 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -70.799 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -88.326 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -997.554271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.554271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.762377 (E_RNA) where: Base-Base interactions energy: -695.010 where: short stacking energy: -313.828 Base-Backbone interact. energy: -0.263 local terms energy: -302.489449 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -69.071 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -91.452 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -909.248654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.248654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.694726 (E_RNA) where: Base-Base interactions energy: -639.124 where: short stacking energy: -282.890 Base-Backbone interact. energy: 3.541 local terms energy: -274.111543 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -72.266 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -927.443310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.443310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.129888 (E_RNA) where: Base-Base interactions energy: -624.882 where: short stacking energy: -277.443 Base-Backbone interact. energy: -1.122 local terms energy: -302.126282 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -61.481 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -82.254 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: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -807.963396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.963396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.454759 (E_RNA) where: Base-Base interactions energy: -569.302 where: short stacking energy: -237.750 Base-Backbone interact. energy: -0.667 local terms energy: -242.485749 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -58.047 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: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1166.400395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.400395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.727526 (E_RNA) where: Base-Base interactions energy: -786.315 where: short stacking energy: -389.983 Base-Backbone interact. energy: -1.822 local terms energy: -378.590748 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -68.513 flat angles C4'-P-C4' energy: -80.970 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -109.797 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1131.115209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.115209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.753453 (E_RNA) where: Base-Base interactions energy: -765.370 where: short stacking energy: -375.251 Base-Backbone interact. energy: -0.256 local terms energy: -366.127524 where: bonds (distance) C4'-P energy: -58.851 bonds (distance) P-C4' energy: -68.616 flat angles C4'-P-C4' energy: -72.455 flat angles P-C4'-P energy: -55.106 tors. eta vs tors. theta energy: -111.099 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1102.048002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.048002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.472247 (E_RNA) where: Base-Base interactions energy: -749.879 where: short stacking energy: -355.420 Base-Backbone interact. energy: -0.603 local terms energy: -351.990033 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -74.108 flat angles P-C4'-P energy: -52.922 tors. eta vs tors. theta energy: -104.472 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1045.574567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.574567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.082649 (E_RNA) where: Base-Base interactions energy: -718.244 where: short stacking energy: -328.825 Base-Backbone interact. energy: -0.780 local terms energy: -327.057992 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -69.525 flat angles P-C4'-P energy: -45.725 tors. eta vs tors. theta energy: -100.493 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1041.195148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.195148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.802454 (E_RNA) where: Base-Base interactions energy: -711.840 where: short stacking energy: -321.134 Base-Backbone interact. energy: -0.402 local terms energy: -329.560314 where: bonds (distance) C4'-P energy: -61.623 bonds (distance) P-C4' energy: -61.584 flat angles C4'-P-C4' energy: -68.309 flat angles P-C4'-P energy: -43.384 tors. eta vs tors. theta energy: -94.660 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1010.702783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.702783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.100710 (E_RNA) where: Base-Base interactions energy: -703.081 where: short stacking energy: -323.090 Base-Backbone interact. energy: 0.461 local terms energy: -308.480905 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -89.390 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -979.936016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.936016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.039670 (E_RNA) where: Base-Base interactions energy: -667.026 where: short stacking energy: -302.749 Base-Backbone interact. energy: -1.346 local terms energy: -312.666768 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -49.582 tors. eta vs tors. theta energy: -88.810 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -939.317053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.317053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.777134 (E_RNA) where: Base-Base interactions energy: -666.742 where: short stacking energy: -289.518 Base-Backbone interact. energy: 1.856 local terms energy: -274.890577 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -81.352 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -876.488892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.488892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.662547 (E_RNA) where: Base-Base interactions energy: -587.687 where: short stacking energy: -255.595 Base-Backbone interact. energy: -0.565 local terms energy: -291.409591 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -83.595 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: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -784.308762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.308762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.342973 (E_RNA) where: Base-Base interactions energy: -558.182 where: short stacking energy: -238.369 Base-Backbone interact. energy: 7.556 local terms energy: -238.717373 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1137.133157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.133157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.404423 (E_RNA) where: Base-Base interactions energy: -778.560 where: short stacking energy: -352.092 Base-Backbone interact. energy: -2.231 local terms energy: -356.613795 where: bonds (distance) C4'-P energy: -62.708 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -75.381 flat angles P-C4'-P energy: -57.230 tors. eta vs tors. theta energy: -101.395 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1093.577526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.577526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.443864 (E_RNA) where: Base-Base interactions energy: -748.227 where: short stacking energy: -358.493 Base-Backbone interact. energy: -0.240 local terms energy: -345.976813 where: bonds (distance) C4'-P energy: -64.869 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -74.223 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -101.969 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1094.693026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.693026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.247480 (E_RNA) where: Base-Base interactions energy: -749.451 where: short stacking energy: -335.899 Base-Backbone interact. energy: 0.928 local terms energy: -346.724134 where: bonds (distance) C4'-P energy: -64.174 bonds (distance) P-C4' energy: -66.955 flat angles C4'-P-C4' energy: -66.917 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -101.974 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1061.037888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.037888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.677047 (E_RNA) where: Base-Base interactions energy: -714.973 where: short stacking energy: -337.364 Base-Backbone interact. energy: -0.439 local terms energy: -346.264737 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -73.514 flat angles P-C4'-P energy: -48.194 tors. eta vs tors. theta energy: -99.384 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1054.439147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.439147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.273434 (E_RNA) where: Base-Base interactions energy: -736.541 where: short stacking energy: -346.205 Base-Backbone interact. energy: 1.044 local terms energy: -319.776314 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -70.740 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -103.580 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1005.070497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.070497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.535485 (E_RNA) where: Base-Base interactions energy: -685.280 where: short stacking energy: -325.938 Base-Backbone interact. energy: -0.418 local terms energy: -319.837062 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -68.625 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -90.710 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -958.515006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.515006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.377595 (E_RNA) where: Base-Base interactions energy: -669.910 where: short stacking energy: -300.538 Base-Backbone interact. energy: -0.048 local terms energy: -289.419548 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -69.034 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -86.563 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -940.282253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.282253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.216189 (E_RNA) where: Base-Base interactions energy: -650.774 where: short stacking energy: -292.046 Base-Backbone interact. energy: -1.532 local terms energy: -288.910373 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -77.017 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -887.380319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.380319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.115806 (E_RNA) where: Base-Base interactions energy: -618.456 where: short stacking energy: -264.691 Base-Backbone interact. energy: 0.188 local terms energy: -269.847532 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -70.688 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: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -807.605805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.605805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.035561 (E_RNA) where: Base-Base interactions energy: -552.472 where: short stacking energy: -225.505 Base-Backbone interact. energy: -0.798 local terms energy: -255.765774 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1158.184950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.184950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.473932 (E_RNA) where: Base-Base interactions energy: -797.742 where: short stacking energy: -367.336 Base-Backbone interact. energy: -0.489 local terms energy: -360.242222 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -70.151 flat angles C4'-P-C4' energy: -75.021 flat angles P-C4'-P energy: -52.037 tors. eta vs tors. theta energy: -103.813 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1105.187525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.187525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.450924 (E_RNA) where: Base-Base interactions energy: -751.603 where: short stacking energy: -360.746 Base-Backbone interact. energy: -1.136 local terms energy: -352.711471 where: bonds (distance) C4'-P energy: -72.334 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -70.734 flat angles P-C4'-P energy: -52.523 tors. eta vs tors. theta energy: -100.728 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1105.959273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.959273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.450407 (E_RNA) where: Base-Base interactions energy: -764.378 where: short stacking energy: -356.833 Base-Backbone interact. energy: -0.192 local terms energy: -341.880164 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -69.952 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -100.864 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1046.208721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.208721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.369539 (E_RNA) where: Base-Base interactions energy: -723.397 where: short stacking energy: -335.318 Base-Backbone interact. energy: 0.603 local terms energy: -323.575370 where: bonds (distance) C4'-P energy: -61.805 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -61.531 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -94.904 Dist. restrs. and SS energy: 0.161 (S_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: 73 Temperature: 1.100000 Total energy: -1028.281141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.281141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.860575 (E_RNA) where: Base-Base interactions energy: -701.496 where: short stacking energy: -324.600 Base-Backbone interact. energy: -0.663 local terms energy: -326.701605 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -66.792 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -93.535 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1011.755474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.755474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.635434 (E_RNA) where: Base-Base interactions energy: -694.754 where: short stacking energy: -311.195 Base-Backbone interact. energy: 0.537 local terms energy: -318.418935 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -73.056 flat angles P-C4'-P energy: -51.070 tors. eta vs tors. theta energy: -91.530 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -954.557548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.557548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.902471 (E_RNA) where: Base-Base interactions energy: -657.665 where: short stacking energy: -305.499 Base-Backbone interact. energy: -1.005 local terms energy: -296.232478 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -83.677 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -909.497744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.497744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.783709 (E_RNA) where: Base-Base interactions energy: -635.508 where: short stacking energy: -290.315 Base-Backbone interact. energy: -0.106 local terms energy: -275.169500 where: bonds (distance) C4'-P energy: -56.902 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -74.486 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -846.260951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.260951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.963684 (E_RNA) where: Base-Base interactions energy: -589.803 where: short stacking energy: -247.070 Base-Backbone interact. energy: -0.982 local terms energy: -258.179093 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -66.572 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: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -825.544572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.544572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.063175 (E_RNA) where: Base-Base interactions energy: -551.689 where: short stacking energy: -236.135 Base-Backbone interact. energy: 1.526 local terms energy: -276.900464 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1139.955919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.955919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.089823 (E_RNA) where: Base-Base interactions energy: -789.491 where: short stacking energy: -363.953 Base-Backbone interact. energy: -0.902 local terms energy: -349.696610 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -72.875 flat angles P-C4'-P energy: -54.805 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 0.134 (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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1121.563416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.563416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.323844 (E_RNA) where: Base-Base interactions energy: -773.087 where: short stacking energy: -364.684 Base-Backbone interact. energy: -1.352 local terms energy: -347.884946 where: bonds (distance) C4'-P energy: -67.213 bonds (distance) P-C4' energy: -65.185 flat angles C4'-P-C4' energy: -69.802 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -102.022 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1083.915043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.915043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.669425 (E_RNA) where: Base-Base interactions energy: -737.681 where: short stacking energy: -350.794 Base-Backbone interact. energy: -0.877 local terms energy: -346.110967 where: bonds (distance) C4'-P energy: -63.070 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -74.001 flat angles P-C4'-P energy: -52.077 tors. eta vs tors. theta energy: -96.432 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1061.429985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.429985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.713102 (E_RNA) where: Base-Base interactions energy: -723.434 where: short stacking energy: -321.024 Base-Backbone interact. energy: -0.903 local terms energy: -337.375347 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -94.072 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1051.015749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.015749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.226143 (E_RNA) where: Base-Base interactions energy: -708.917 where: short stacking energy: -322.079 Base-Backbone interact. energy: -0.424 local terms energy: -341.885753 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -54.082 tors. eta vs tors. theta energy: -94.622 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -999.798736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.798736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.851323 (E_RNA) where: Base-Base interactions energy: -664.412 where: short stacking energy: -309.341 Base-Backbone interact. energy: -1.251 local terms energy: -335.188662 where: bonds (distance) C4'-P energy: -57.530 bonds (distance) P-C4' energy: -64.173 flat angles C4'-P-C4' energy: -71.156 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -86.384 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -988.969130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.969130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.528693 (E_RNA) where: Base-Base interactions energy: -668.308 where: short stacking energy: -309.615 Base-Backbone interact. energy: -0.522 local terms energy: -320.698195 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -68.561 flat angles C4'-P-C4' energy: -68.125 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -84.444 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -909.552588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.552588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.535700 (E_RNA) where: Base-Base interactions energy: -648.077 where: short stacking energy: -281.343 Base-Backbone interact. energy: 0.458 local terms energy: -262.916849 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -862.553564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.553564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.752622 (E_RNA) where: Base-Base interactions energy: -605.576 where: short stacking energy: -256.696 Base-Backbone interact. energy: -0.946 local terms energy: -261.231311 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -66.762 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: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -792.048945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.048945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.482788 (E_RNA) where: Base-Base interactions energy: -537.260 where: short stacking energy: -241.405 Base-Backbone interact. energy: -0.491 local terms energy: -256.731730 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -71.332 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1142.360771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.360771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.881227 (E_RNA) where: Base-Base interactions energy: -772.952 where: short stacking energy: -361.448 Base-Backbone interact. energy: -1.114 local terms energy: -368.814945 where: bonds (distance) C4'-P energy: -74.208 bonds (distance) P-C4' energy: -61.511 flat angles C4'-P-C4' energy: -77.528 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -102.775 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1126.480536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.480536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.146760 (E_RNA) where: Base-Base interactions energy: -775.917 where: short stacking energy: -349.977 Base-Backbone interact. energy: -0.971 local terms energy: -350.258743 where: bonds (distance) C4'-P energy: -63.839 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -70.621 flat angles P-C4'-P energy: -46.140 tors. eta vs tors. theta energy: -104.600 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1077.553878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.553878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.806411 (E_RNA) where: Base-Base interactions energy: -737.149 where: short stacking energy: -344.645 Base-Backbone interact. energy: -0.916 local terms energy: -339.740952 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -66.561 flat angles C4'-P-C4' energy: -69.226 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -101.082 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1067.883783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.883783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.356624 (E_RNA) where: Base-Base interactions energy: -740.743 where: short stacking energy: -341.590 Base-Backbone interact. energy: -0.311 local terms energy: -327.302342 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -75.229 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -95.195 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1043.272528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.272528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.787686 (E_RNA) where: Base-Base interactions energy: -714.909 where: short stacking energy: -329.309 Base-Backbone interact. energy: -1.055 local terms energy: -328.823394 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -78.414 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -98.769 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -999.002973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.002973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.196077 (E_RNA) where: Base-Base interactions energy: -684.411 where: short stacking energy: -310.950 Base-Backbone interact. energy: -0.424 local terms energy: -314.361692 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -64.701 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -82.553 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. 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: -971.909656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.909656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.821190 (E_RNA) where: Base-Base interactions energy: -681.657 where: short stacking energy: -305.600 Base-Backbone interact. energy: 2.874 local terms energy: -295.037954 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -62.569 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -93.700 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -927.150847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.150847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.109039 (E_RNA) where: Base-Base interactions energy: -649.849 where: short stacking energy: -301.722 Base-Backbone interact. energy: 3.088 local terms energy: -281.347942 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -855.944076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.944076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.906264 (E_RNA) where: Base-Base interactions energy: -603.263 where: short stacking energy: -267.485 Base-Backbone interact. energy: 2.769 local terms energy: -256.412640 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -81.718 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -780.602683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.602683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.995338 (E_RNA) where: Base-Base interactions energy: -521.306 where: short stacking energy: -209.325 Base-Backbone interact. energy: 2.058 local terms energy: -263.747337 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -67.990 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -49.082 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: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1159.002257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.002257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.697043 (E_RNA) where: Base-Base interactions energy: -790.371 where: short stacking energy: -364.191 Base-Backbone interact. energy: -1.071 local terms energy: -368.255110 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -67.394 flat angles C4'-P-C4' energy: -77.956 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -110.861 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1146.439599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.439599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.853823 (E_RNA) where: Base-Base interactions energy: -783.130 where: short stacking energy: -367.831 Base-Backbone interact. energy: -0.424 local terms energy: -363.299381 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -75.966 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -111.754 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1104.058857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.058857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.621081 (E_RNA) where: Base-Base interactions energy: -751.270 where: short stacking energy: -344.821 Base-Backbone interact. energy: -0.632 local terms energy: -352.718681 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -74.334 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -100.354 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1057.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.592859 (E_RNA) where: Base-Base interactions energy: -731.263 where: short stacking energy: -348.894 Base-Backbone interact. energy: -0.085 local terms energy: -326.244277 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -63.004 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -100.720 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1054.332233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.332233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.104816 (E_RNA) where: Base-Base interactions energy: -723.356 where: short stacking energy: -329.041 Base-Backbone interact. energy: -0.621 local terms energy: -331.127467 where: bonds (distance) C4'-P energy: -64.873 bonds (distance) P-C4' energy: -57.148 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -100.128 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1010.417750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.417750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.629190 (E_RNA) where: Base-Base interactions energy: -706.308 where: short stacking energy: -321.154 Base-Backbone interact. energy: -1.122 local terms energy: -303.198943 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -96.233 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -978.424031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.424031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.167415 (E_RNA) where: Base-Base interactions energy: -677.362 where: short stacking energy: -309.928 Base-Backbone interact. energy: -1.080 local terms energy: -300.725624 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -65.783 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -83.094 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -908.878522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.878522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.879995 (E_RNA) where: Base-Base interactions energy: -650.714 where: short stacking energy: -290.271 Base-Backbone interact. energy: -0.368 local terms energy: -258.797984 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -77.514 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -893.708725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.708725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.161859 (E_RNA) where: Base-Base interactions energy: -625.525 where: short stacking energy: -265.252 Base-Backbone interact. energy: -0.318 local terms energy: -268.318747 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -70.269 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -751.793107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.793107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.474346 (E_RNA) where: Base-Base interactions energy: -511.458 where: short stacking energy: -220.497 Base-Backbone interact. energy: -2.134 local terms energy: -242.882221 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1146.638767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.638767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.935370 (E_RNA) where: Base-Base interactions energy: -785.175 where: short stacking energy: -361.410 Base-Backbone interact. energy: -1.024 local terms energy: -360.736766 where: bonds (distance) C4'-P energy: -63.652 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -109.038 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1143.181214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.181214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.705728 (E_RNA) where: Base-Base interactions energy: -777.501 where: short stacking energy: -362.192 Base-Backbone interact. energy: -0.227 local terms energy: -365.976805 where: bonds (distance) C4'-P energy: -67.498 bonds (distance) P-C4' energy: -65.317 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -47.819 tors. eta vs tors. theta energy: -110.970 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1108.032939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.032939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.872133 (E_RNA) where: Base-Base interactions energy: -754.126 where: short stacking energy: -350.949 Base-Backbone interact. energy: 1.203 local terms energy: -355.949430 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -66.851 flat angles C4'-P-C4' energy: -77.119 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -106.223 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1072.901291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.901291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.271443 (E_RNA) where: Base-Base interactions energy: -742.584 where: short stacking energy: -340.917 Base-Backbone interact. energy: 0.472 local terms energy: -331.159714 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -63.870 flat angles P-C4'-P energy: -51.376 tors. eta vs tors. theta energy: -98.758 Dist. restrs. and SS energy: 0.370 (S_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: 77 Temperature: 1.100000 Total energy: -1051.420236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.420236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.989927 (E_RNA) where: Base-Base interactions energy: -730.365 where: short stacking energy: -330.010 Base-Backbone interact. energy: 1.397 local terms energy: -323.021557 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -69.838 flat angles P-C4'-P energy: -51.831 tors. eta vs tors. theta energy: -92.386 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -994.628056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.628056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.599409 (E_RNA) where: Base-Base interactions energy: -690.057 where: short stacking energy: -319.430 Base-Backbone interact. energy: -0.682 local terms energy: -304.859465 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -67.363 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -93.745 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -983.051795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.051795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.745192 (E_RNA) where: Base-Base interactions energy: -680.814 where: short stacking energy: -304.568 Base-Backbone interact. energy: 0.211 local terms energy: -303.142601 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -62.908 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -82.807 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -929.445825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.445825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.081847 (E_RNA) where: Base-Base interactions energy: -653.413 where: short stacking energy: -281.294 Base-Backbone interact. energy: -1.211 local terms energy: -275.457697 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -71.741 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -910.445778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.445778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.603648 (E_RNA) where: Base-Base interactions energy: -623.583 where: short stacking energy: -280.164 Base-Backbone interact. energy: -1.267 local terms energy: -286.753303 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -742.659369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.659369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.152246 (E_RNA) where: Base-Base interactions energy: -516.124 where: short stacking energy: -216.088 Base-Backbone interact. energy: -1.534 local terms energy: -226.493983 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1151.241694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.241694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.524073 (E_RNA) where: Base-Base interactions energy: -788.472 where: short stacking energy: -368.090 Base-Backbone interact. energy: -1.170 local terms energy: -361.882201 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -72.557 flat angles P-C4'-P energy: -54.800 tors. eta vs tors. theta energy: -107.543 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1133.562946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.562946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.891126 (E_RNA) where: Base-Base interactions energy: -769.372 where: short stacking energy: -359.117 Base-Backbone interact. energy: 3.147 local terms energy: -367.666683 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -68.614 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -106.518 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1086.139213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.139213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.649764 (E_RNA) where: Base-Base interactions energy: -730.246 where: short stacking energy: -342.995 Base-Backbone interact. energy: 0.305 local terms energy: -356.708971 where: bonds (distance) C4'-P energy: -67.688 bonds (distance) P-C4' energy: -63.335 flat angles C4'-P-C4' energy: -77.175 flat angles P-C4'-P energy: -49.940 tors. eta vs tors. theta energy: -98.571 Dist. restrs. and SS energy: 0.511 (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: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1069.327766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.327766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.910573 (E_RNA) where: Base-Base interactions energy: -731.519 where: short stacking energy: -348.311 Base-Backbone interact. energy: 0.308 local terms energy: -338.700210 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -65.301 flat angles C4'-P-C4' energy: -70.722 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -101.606 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1038.055674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.055674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.447786 (E_RNA) where: Base-Base interactions energy: -718.691 where: short stacking energy: -337.444 Base-Backbone interact. energy: -0.984 local terms energy: -318.772337 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -92.832 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -996.632570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.632570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.078768 (E_RNA) where: Base-Base interactions energy: -682.529 where: short stacking energy: -299.914 Base-Backbone interact. energy: -0.806 local terms energy: -313.743603 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -68.058 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -90.893 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -931.056836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.056836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.457493 (E_RNA) where: Base-Base interactions energy: -632.184 where: short stacking energy: -265.843 Base-Backbone interact. energy: -0.666 local terms energy: -298.606904 where: bonds (distance) C4'-P energy: -62.599 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -71.328 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -954.946080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.946080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.587098 (E_RNA) where: Base-Base interactions energy: -661.014 where: short stacking energy: -294.890 Base-Backbone interact. energy: 2.017 local terms energy: -296.589800 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -79.681 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -874.055533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.055533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.827248 (E_RNA) where: Base-Base interactions energy: -592.236 where: short stacking energy: -260.076 Base-Backbone interact. energy: -0.563 local terms energy: -282.028878 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -65.763 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -75.014 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -762.161572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.161572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.165408 (E_RNA) where: Base-Base interactions energy: -538.954 where: short stacking energy: -221.452 Base-Backbone interact. energy: -2.028 local terms energy: -225.183638 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -63.413 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -49.513 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1146.900172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.900172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.123186 (E_RNA) where: Base-Base interactions energy: -786.483 where: short stacking energy: -368.653 Base-Backbone interact. energy: 0.525 local terms energy: -361.165385 where: bonds (distance) C4'-P energy: -64.840 bonds (distance) P-C4' energy: -67.838 flat angles C4'-P-C4' energy: -72.720 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -109.350 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1128.542620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.542620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.394743 (E_RNA) where: Base-Base interactions energy: -770.766 where: short stacking energy: -377.715 Base-Backbone interact. energy: -0.517 local terms energy: -358.111719 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -73.006 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -113.970 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1111.865855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.865855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.077687 (E_RNA) where: Base-Base interactions energy: -745.985 where: short stacking energy: -347.829 Base-Backbone interact. energy: -0.398 local terms energy: -365.695306 where: bonds (distance) C4'-P energy: -66.111 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -73.006 flat angles P-C4'-P energy: -57.181 tors. eta vs tors. theta energy: -104.605 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. 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: -1061.188802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.188802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.809145 (E_RNA) where: Base-Base interactions energy: -745.438 where: short stacking energy: -342.976 Base-Backbone interact. energy: -1.064 local terms energy: -315.307537 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -65.342 flat angles C4'-P-C4' energy: -66.292 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -97.718 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1020.358177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.358177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.016402 (E_RNA) where: Base-Base interactions energy: -708.198 where: short stacking energy: -322.447 Base-Backbone interact. energy: -1.794 local terms energy: -311.024156 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -89.519 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -986.168745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.168745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.697793 (E_RNA) where: Base-Base interactions energy: -694.931 where: short stacking energy: -313.909 Base-Backbone interact. energy: -0.307 local terms energy: -292.459216 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -86.260 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -995.270926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.270926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.445780 (E_RNA) where: Base-Base interactions energy: -688.966 where: short stacking energy: -301.379 Base-Backbone interact. energy: -0.266 local terms energy: -306.213955 where: bonds (distance) C4'-P energy: -56.280 bonds (distance) P-C4' energy: -62.244 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -79.998 Dist. restrs. and SS energy: 0.175 (S_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: 79 Temperature: 1.250000 Total energy: -947.010566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.010566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.601611 (E_RNA) where: Base-Base interactions energy: -649.216 where: short stacking energy: -291.919 Base-Backbone interact. energy: 0.094 local terms energy: -299.479998 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -66.925 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -95.814 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -869.800445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.800445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.591874 (E_RNA) where: Base-Base interactions energy: -600.313 where: short stacking energy: -251.511 Base-Backbone interact. energy: -0.254 local terms energy: -271.024064 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -745.084945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.084945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.087811 (E_RNA) where: Base-Base interactions energy: -517.349 where: short stacking energy: -201.582 Base-Backbone interact. energy: 3.313 local terms energy: -233.051313 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -38.868 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: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1151.717646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.717646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.119477 (E_RNA) where: Base-Base interactions energy: -794.355 where: short stacking energy: -377.036 Base-Backbone interact. energy: -0.181 local terms energy: -357.583561 where: bonds (distance) C4'-P energy: -72.907 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -109.142 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1118.381813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.381813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.801441 (E_RNA) where: Base-Base interactions energy: -752.925 where: short stacking energy: -363.397 Base-Backbone interact. energy: -1.371 local terms energy: -364.506172 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -75.837 flat angles P-C4'-P energy: -51.730 tors. eta vs tors. theta energy: -113.824 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1086.206223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.206223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.061669 (E_RNA) where: Base-Base interactions energy: -741.933 where: short stacking energy: -327.916 Base-Backbone interact. energy: -2.448 local terms energy: -342.680164 where: bonds (distance) C4'-P energy: -62.838 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -76.172 flat angles P-C4'-P energy: -50.760 tors. eta vs tors. theta energy: -93.918 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1069.032952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.032952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.257974 (E_RNA) where: Base-Base interactions energy: -747.594 where: short stacking energy: -339.113 Base-Backbone interact. energy: -0.276 local terms energy: -321.387893 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -52.471 tors. eta vs tors. theta energy: -100.539 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1032.240127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.240127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.923402 (E_RNA) where: Base-Base interactions energy: -724.373 where: short stacking energy: -333.807 Base-Backbone interact. energy: 7.650 local terms energy: -316.201084 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -99.177 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -985.113050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.113050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.296900 (E_RNA) where: Base-Base interactions energy: -667.764 where: short stacking energy: -297.444 Base-Backbone interact. energy: -0.505 local terms energy: -317.027518 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -68.145 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -88.812 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1000.544140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.544140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.072036 (E_RNA) where: Base-Base interactions energy: -670.431 where: short stacking energy: -302.798 Base-Backbone interact. energy: -0.149 local terms energy: -330.491471 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -70.995 flat angles C4'-P-C4' energy: -62.195 flat angles P-C4'-P energy: -47.621 tors. eta vs tors. theta energy: -90.281 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -937.503230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.503230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.308042 (E_RNA) where: Base-Base interactions energy: -644.623 where: short stacking energy: -289.540 Base-Backbone interact. energy: -1.340 local terms energy: -292.345182 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -93.367 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -865.814893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.814893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.740441 (E_RNA) where: Base-Base interactions energy: -599.684 where: short stacking energy: -253.209 Base-Backbone interact. energy: 0.026 local terms energy: -267.082012 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -74.342 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -782.115101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.115101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.528614 (E_RNA) where: Base-Base interactions energy: -553.009 where: short stacking energy: -221.835 Base-Backbone interact. energy: -1.319 local terms energy: -229.200972 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1141.430329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.430329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.722516 (E_RNA) where: Base-Base interactions energy: -783.183 where: short stacking energy: -368.204 Base-Backbone interact. energy: -0.438 local terms energy: -358.100839 where: bonds (distance) C4'-P energy: -69.457 bonds (distance) P-C4' energy: -63.462 flat angles C4'-P-C4' energy: -71.873 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -103.626 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1125.390544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.390544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.781051 (E_RNA) where: Base-Base interactions energy: -767.253 where: short stacking energy: -360.880 Base-Backbone interact. energy: -1.149 local terms energy: -357.379198 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -64.255 flat angles C4'-P-C4' energy: -73.046 flat angles P-C4'-P energy: -58.622 tors. eta vs tors. theta energy: -104.110 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1089.325349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.325349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.144239 (E_RNA) where: Base-Base interactions energy: -719.845 where: short stacking energy: -351.842 Base-Backbone interact. energy: -0.624 local terms energy: -369.675312 where: bonds (distance) C4'-P energy: -68.243 bonds (distance) P-C4' energy: -62.319 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -57.059 tors. eta vs tors. theta energy: -105.769 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1057.581245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.581245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.503420 (E_RNA) where: Base-Base interactions energy: -727.070 where: short stacking energy: -350.147 Base-Backbone interact. energy: -0.111 local terms energy: -331.322540 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -74.553 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -103.032 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1036.348990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.348990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.099418 (E_RNA) where: Base-Base interactions energy: -709.418 where: short stacking energy: -320.769 Base-Backbone interact. energy: -0.950 local terms energy: -326.731306 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -68.445 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -98.092 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1005.650166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.650166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.390325 (E_RNA) where: Base-Base interactions energy: -687.957 where: short stacking energy: -317.290 Base-Backbone interact. energy: -0.454 local terms energy: -317.978522 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -48.827 tors. eta vs tors. theta energy: -95.126 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -939.858718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.858718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.234083 (E_RNA) where: Base-Base interactions energy: -629.660 where: short stacking energy: -266.980 Base-Backbone interact. energy: 1.385 local terms energy: -311.958912 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -53.734 tors. eta vs tors. theta energy: -84.782 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -918.450105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.450105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.711521 (E_RNA) where: Base-Base interactions energy: -629.022 where: short stacking energy: -263.448 Base-Backbone interact. energy: -0.835 local terms energy: -288.854782 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -77.080 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -846.195803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.195803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.698478 (E_RNA) where: Base-Base interactions energy: -577.433 where: short stacking energy: -250.374 Base-Backbone interact. energy: -1.260 local terms energy: -268.004956 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -75.927 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -803.931825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.931825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.286168 (E_RNA) where: Base-Base interactions energy: -550.789 where: short stacking energy: -234.855 Base-Backbone interact. energy: -0.652 local terms energy: -256.845254 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1113.004793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.004793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.373361 (E_RNA) where: Base-Base interactions energy: -756.614 where: short stacking energy: -351.403 Base-Backbone interact. energy: -0.151 local terms energy: -356.608102 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -68.647 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -51.599 tors. eta vs tors. theta energy: -102.607 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1108.777330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.777330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.499564 (E_RNA) where: Base-Base interactions energy: -767.086 where: short stacking energy: -366.252 Base-Backbone interact. energy: 0.625 local terms energy: -343.038887 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -59.950 flat angles C4'-P-C4' energy: -79.268 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -104.062 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1083.384805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.384805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.716635 (E_RNA) where: Base-Base interactions energy: -733.385 where: short stacking energy: -339.250 Base-Backbone interact. energy: -0.051 local terms energy: -350.281475 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -78.491 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -108.208 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1044.759625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.759625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.512334 (E_RNA) where: Base-Base interactions energy: -712.041 where: short stacking energy: -335.857 Base-Backbone interact. energy: -1.355 local terms energy: -332.117235 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -72.641 flat angles P-C4'-P energy: -52.266 tors. eta vs tors. theta energy: -100.362 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1032.359464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.359464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.906102 (E_RNA) where: Base-Base interactions energy: -702.222 where: short stacking energy: -326.283 Base-Backbone interact. energy: -0.515 local terms energy: -330.169580 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -74.963 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -96.562 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1005.672629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.672629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.093345 (E_RNA) where: Base-Base interactions energy: -692.763 where: short stacking energy: -319.128 Base-Backbone interact. energy: -0.756 local terms energy: -312.573941 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -47.083 tors. eta vs tors. theta energy: -90.767 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -969.568103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.568103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.164728 (E_RNA) where: Base-Base interactions energy: -670.493 where: short stacking energy: -293.893 Base-Backbone interact. energy: -0.116 local terms energy: -299.555796 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -81.436 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -911.242800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.242800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.997682 (E_RNA) where: Base-Base interactions energy: -621.355 where: short stacking energy: -286.371 Base-Backbone interact. energy: -0.550 local terms energy: -290.092624 where: bonds (distance) C4'-P energy: -62.038 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -75.001 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -851.645516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.645516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.677050 (E_RNA) where: Base-Base interactions energy: -588.591 where: short stacking energy: -270.243 Base-Backbone interact. energy: 0.217 local terms energy: -265.303499 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -80.812 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: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -802.146616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.146616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.050956 (E_RNA) where: Base-Base interactions energy: -551.543 where: short stacking energy: -241.585 Base-Backbone interact. energy: 5.014 local terms energy: -259.522296 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -63.917 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1125.124435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.124435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.812853 (E_RNA) where: Base-Base interactions energy: -767.309 where: short stacking energy: -364.788 Base-Backbone interact. energy: -0.204 local terms energy: -358.299693 where: bonds (distance) C4'-P energy: -66.356 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -100.818 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1123.099390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.099390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.396103 (E_RNA) where: Base-Base interactions energy: -761.452 where: short stacking energy: -346.528 Base-Backbone interact. energy: -1.416 local terms energy: -360.528256 where: bonds (distance) C4'-P energy: -68.562 bonds (distance) P-C4' energy: -66.011 flat angles C4'-P-C4' energy: -73.496 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -102.005 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1063.174454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.174454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.604210 (E_RNA) where: Base-Base interactions energy: -728.053 where: short stacking energy: -339.024 Base-Backbone interact. energy: 0.130 local terms energy: -335.680770 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -98.300 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1042.559439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.559439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.325506 (E_RNA) where: Base-Base interactions energy: -705.912 where: short stacking energy: -325.383 Base-Backbone interact. energy: -0.488 local terms energy: -336.925890 where: bonds (distance) C4'-P energy: -68.303 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -67.393 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -93.088 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1032.310593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.310593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.747762 (E_RNA) where: Base-Base interactions energy: -712.580 where: short stacking energy: -327.758 Base-Backbone interact. energy: 0.275 local terms energy: -320.442674 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -75.086 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -93.920 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1003.030382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.030382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.240017 (E_RNA) where: Base-Base interactions energy: -683.406 where: short stacking energy: -318.293 Base-Backbone interact. energy: -0.675 local terms energy: -319.158400 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -68.271 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -91.679 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -966.376763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.376763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.083979 (E_RNA) where: Base-Base interactions energy: -653.250 where: short stacking energy: -289.515 Base-Backbone interact. energy: 0.100 local terms energy: -313.934051 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -94.840 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -922.067199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.067199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.667829 (E_RNA) where: Base-Base interactions energy: -634.598 where: short stacking energy: -293.772 Base-Backbone interact. energy: -0.484 local terms energy: -287.586276 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -78.545 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -935.121102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.121102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.958258 (E_RNA) where: Base-Base interactions energy: -638.713 where: short stacking energy: -294.305 Base-Backbone interact. energy: -0.284 local terms energy: -296.961310 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -49.257 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -776.569487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.569487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.788143 (E_RNA) where: Base-Base interactions energy: -536.304 where: short stacking energy: -246.784 Base-Backbone interact. energy: 0.274 local terms energy: -243.757980 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -67.316 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1135.696038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.696038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.134063 (E_RNA) where: Base-Base interactions energy: -764.987 where: short stacking energy: -361.914 Base-Backbone interact. energy: 0.422 local terms energy: -371.568980 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -74.376 flat angles C4'-P-C4' energy: -80.354 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -109.074 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1127.112172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.112172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.875586 (E_RNA) where: Base-Base interactions energy: -764.991 where: short stacking energy: -373.267 Base-Backbone interact. energy: -0.325 local terms energy: -362.560501 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -67.658 flat angles C4'-P-C4' energy: -76.891 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -110.834 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1079.357399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.357399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.190996 (E_RNA) where: Base-Base interactions energy: -724.906 where: short stacking energy: -341.049 Base-Backbone interact. energy: -1.316 local terms energy: -353.969058 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -62.511 flat angles C4'-P-C4' energy: -72.529 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -99.599 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1049.979581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.979581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.376176 (E_RNA) where: Base-Base interactions energy: -721.339 where: short stacking energy: -325.531 Base-Backbone interact. energy: -0.460 local terms energy: -328.577858 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -69.307 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -93.249 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1012.111238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.111238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.394899 (E_RNA) where: Base-Base interactions energy: -702.145 where: short stacking energy: -304.487 Base-Backbone interact. energy: -1.099 local terms energy: -309.151408 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -63.665 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -54.959 tors. eta vs tors. theta energy: -81.756 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1002.594251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.594251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.101410 (E_RNA) where: Base-Base interactions energy: -711.500 where: short stacking energy: -317.578 Base-Backbone interact. energy: -0.509 local terms energy: -291.092754 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -85.235 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -985.971038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.971038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.412754 (E_RNA) where: Base-Base interactions energy: -674.301 where: short stacking energy: -319.108 Base-Backbone interact. energy: -0.764 local terms energy: -311.347384 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -88.951 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -906.717378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.717378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.706776 (E_RNA) where: Base-Base interactions energy: -634.584 where: short stacking energy: -286.917 Base-Backbone interact. energy: 0.199 local terms energy: -273.321720 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -80.354 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -871.008540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.008540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.857290 (E_RNA) where: Base-Base interactions energy: -594.714 where: short stacking energy: -255.553 Base-Backbone interact. energy: 1.496 local terms energy: -278.639799 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -47.904 tors. eta vs tors. theta energy: -66.032 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -771.120408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.120408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.936727 (E_RNA) where: Base-Base interactions energy: -543.377 where: short stacking energy: -212.885 Base-Backbone interact. energy: 1.376 local terms energy: -232.935717 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1150.240959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.240959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.671087 (E_RNA) where: Base-Base interactions energy: -764.298 where: short stacking energy: -376.043 Base-Backbone interact. energy: -0.391 local terms energy: -385.981592 where: bonds (distance) C4'-P energy: -70.798 bonds (distance) P-C4' energy: -75.217 flat angles C4'-P-C4' energy: -70.993 flat angles P-C4'-P energy: -57.264 tors. eta vs tors. theta energy: -111.709 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1132.377233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.377233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.446013 (E_RNA) where: Base-Base interactions energy: -794.773 where: short stacking energy: -370.974 Base-Backbone interact. energy: -0.641 local terms energy: -337.032637 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -70.786 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -103.190 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1072.588765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.588765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.052505 (E_RNA) where: Base-Base interactions energy: -752.761 where: short stacking energy: -346.195 Base-Backbone interact. energy: -0.271 local terms energy: -320.020294 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -63.975 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -96.191 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1051.006126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.006126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.620228 (E_RNA) where: Base-Base interactions energy: -719.619 where: short stacking energy: -320.276 Base-Backbone interact. energy: 0.137 local terms energy: -332.137331 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -73.458 flat angles P-C4'-P energy: -55.241 tors. eta vs tors. theta energy: -87.994 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1028.603351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.603351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.483445 (E_RNA) where: Base-Base interactions energy: -703.316 where: short stacking energy: -333.863 Base-Backbone interact. energy: -0.382 local terms energy: -325.785501 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -73.017 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -95.608 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -990.637561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.637561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.807237 (E_RNA) where: Base-Base interactions energy: -679.296 where: short stacking energy: -313.372 Base-Backbone interact. energy: -0.721 local terms energy: -310.790385 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -64.873 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -89.714 Dist. restrs. and SS energy: 0.170 (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: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -994.374776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.374776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.172384 (E_RNA) where: Base-Base interactions energy: -699.598 where: short stacking energy: -303.633 Base-Backbone interact. energy: 0.254 local terms energy: -295.829091 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -60.838 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -85.911 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -912.022123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.022123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.885834 (E_RNA) where: Base-Base interactions energy: -635.048 where: short stacking energy: -270.117 Base-Backbone interact. energy: -1.272 local terms energy: -276.566234 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -73.046 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -894.178972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.178972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.944143 (E_RNA) where: Base-Base interactions energy: -630.572 where: short stacking energy: -259.252 Base-Backbone interact. energy: -0.296 local terms energy: -264.076335 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -764.662764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.662764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.483685 (E_RNA) where: Base-Base interactions energy: -530.358 where: short stacking energy: -215.815 Base-Backbone interact. energy: -2.010 local terms energy: -240.115732 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 7.821 (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: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1154.650009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.650009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.939571 (E_RNA) where: Base-Base interactions energy: -783.379 where: short stacking energy: -369.476 Base-Backbone interact. energy: -0.965 local terms energy: -370.594869 where: bonds (distance) C4'-P energy: -64.020 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -79.026 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -104.462 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1130.071831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.071831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.255094 (E_RNA) where: Base-Base interactions energy: -765.698 where: short stacking energy: -358.767 Base-Backbone interact. energy: -2.472 local terms energy: -362.085214 where: bonds (distance) C4'-P energy: -69.875 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -66.815 flat angles P-C4'-P energy: -57.933 tors. eta vs tors. theta energy: -106.628 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1083.193917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.193917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.110875 (E_RNA) where: Base-Base interactions energy: -751.584 where: short stacking energy: -346.974 Base-Backbone interact. energy: -0.309 local terms energy: -332.218131 where: bonds (distance) C4'-P energy: -60.344 bonds (distance) P-C4' energy: -61.664 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -96.443 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1046.798912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.798912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.467449 (E_RNA) where: Base-Base interactions energy: -715.785 where: short stacking energy: -338.435 Base-Backbone interact. energy: -2.312 local terms energy: -329.370211 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -70.752 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -92.678 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1029.801944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.801944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.436722 (E_RNA) where: Base-Base interactions energy: -709.104 where: short stacking energy: -333.426 Base-Backbone interact. energy: -2.467 local terms energy: -318.866172 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -54.206 tors. eta vs tors. theta energy: -92.671 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1031.340111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.340111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.854143 (E_RNA) where: Base-Base interactions energy: -722.718 where: short stacking energy: -305.497 Base-Backbone interact. energy: -0.383 local terms energy: -308.753671 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -85.137 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1003.202801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.202801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.804776 (E_RNA) where: Base-Base interactions energy: -688.168 where: short stacking energy: -317.418 Base-Backbone interact. energy: -1.496 local terms energy: -314.140042 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -64.615 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -95.391 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -917.204881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.204881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.654673 (E_RNA) where: Base-Base interactions energy: -645.961 where: short stacking energy: -272.389 Base-Backbone interact. energy: 0.493 local terms energy: -272.186432 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -72.393 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -890.014399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.014399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.389350 (E_RNA) where: Base-Base interactions energy: -617.967 where: short stacking energy: -275.671 Base-Backbone interact. energy: -0.984 local terms energy: -272.439230 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -80.877 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -745.351173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.351173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.011215 (E_RNA) where: Base-Base interactions energy: -522.037 where: short stacking energy: -220.058 Base-Backbone interact. energy: -1.348 local terms energy: -225.625868 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -45.849 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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1165.960091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.960091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.156872 (E_RNA) where: Base-Base interactions energy: -807.203 where: short stacking energy: -378.988 Base-Backbone interact. energy: 0.463 local terms energy: -359.417171 where: bonds (distance) C4'-P energy: -68.516 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -110.802 Dist. restrs. and SS energy: 0.197 (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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1114.687349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.687349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.839404 (E_RNA) where: Base-Base interactions energy: -772.163 where: short stacking energy: -353.350 Base-Backbone interact. energy: -0.860 local terms energy: -341.816079 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -68.059 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -103.057 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1073.047178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.047178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.461903 (E_RNA) where: Base-Base interactions energy: -737.496 where: short stacking energy: -335.647 Base-Backbone interact. energy: -0.099 local terms energy: -335.867004 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -96.275 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1042.714648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.714648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.092134 (E_RNA) where: Base-Base interactions energy: -717.963 where: short stacking energy: -339.980 Base-Backbone interact. energy: -0.692 local terms energy: -324.436808 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -65.265 flat angles P-C4'-P energy: -49.508 tors. eta vs tors. theta energy: -97.186 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1038.615223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.615223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.375044 (E_RNA) where: Base-Base interactions energy: -707.977 where: short stacking energy: -322.391 Base-Backbone interact. energy: -0.663 local terms energy: -330.735123 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -63.721 flat angles C4'-P-C4' energy: -70.847 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -92.691 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -998.411672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.411672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.079930 (E_RNA) where: Base-Base interactions energy: -686.158 where: short stacking energy: -316.564 Base-Backbone interact. energy: -0.251 local terms energy: -312.671058 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -70.219 flat angles P-C4'-P energy: -45.394 tors. eta vs tors. theta energy: -88.673 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -988.055294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.055294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.816011 (E_RNA) where: Base-Base interactions energy: -683.149 where: short stacking energy: -319.238 Base-Backbone interact. energy: -0.557 local terms energy: -305.110481 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -93.684 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -942.533199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.533199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.552219 (E_RNA) where: Base-Base interactions energy: -659.127 where: short stacking energy: -290.691 Base-Backbone interact. energy: 0.872 local terms energy: -285.296541 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -77.348 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -887.616133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.616133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.591709 (E_RNA) where: Base-Base interactions energy: -600.803 where: short stacking energy: -251.565 Base-Backbone interact. energy: -0.635 local terms energy: -289.153176 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -84.470 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: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -774.822800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.822800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.486816 (E_RNA) where: Base-Base interactions energy: -539.377 where: short stacking energy: -208.425 Base-Backbone interact. energy: -1.331 local terms energy: -237.779474 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1146.320236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.320236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.920956 (E_RNA) where: Base-Base interactions energy: -783.329 where: short stacking energy: -359.015 Base-Backbone interact. energy: -0.752 local terms energy: -362.839095 where: bonds (distance) C4'-P energy: -73.342 bonds (distance) P-C4' energy: -65.714 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -51.525 tors. eta vs tors. theta energy: -103.828 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1121.841888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.841888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.393110 (E_RNA) where: Base-Base interactions energy: -771.407 where: short stacking energy: -368.987 Base-Backbone interact. energy: -2.023 local terms energy: -348.963492 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -78.670 flat angles P-C4'-P energy: -48.347 tors. eta vs tors. theta energy: -107.635 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1055.722273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.722273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.078390 (E_RNA) where: Base-Base interactions energy: -734.880 where: short stacking energy: -329.054 Base-Backbone interact. energy: -1.082 local terms energy: -320.116233 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -50.929 tors. eta vs tors. theta energy: -89.080 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1055.355965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.355965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.862930 (E_RNA) where: Base-Base interactions energy: -725.667 where: short stacking energy: -338.324 Base-Backbone interact. energy: -0.362 local terms energy: -329.833313 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -62.601 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -100.716 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1026.830656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.830656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.181631 (E_RNA) where: Base-Base interactions energy: -713.717 where: short stacking energy: -322.233 Base-Backbone interact. energy: -0.721 local terms energy: -316.743675 where: bonds (distance) C4'-P energy: -57.880 bonds (distance) P-C4' energy: -60.744 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -89.915 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -980.891436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.891436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.679556 (E_RNA) where: Base-Base interactions energy: -669.984 where: short stacking energy: -300.441 Base-Backbone interact. energy: -1.805 local terms energy: -309.891202 where: bonds (distance) C4'-P energy: -59.195 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -70.853 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -89.666 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -936.241636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.241636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.370000 (E_RNA) where: Base-Base interactions energy: -632.412 where: short stacking energy: -279.531 Base-Backbone interact. energy: 1.849 local terms energy: -306.806869 where: bonds (distance) C4'-P energy: -61.227 bonds (distance) P-C4' energy: -66.094 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -964.567729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.567729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.865458 (E_RNA) where: Base-Base interactions energy: -663.829 where: short stacking energy: -303.158 Base-Backbone interact. energy: 1.395 local terms energy: -302.431139 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -87.680 Dist. restrs. and SS energy: 0.298 (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: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -889.078592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.078592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.740007 (E_RNA) where: Base-Base interactions energy: -613.135 where: short stacking energy: -266.376 Base-Backbone interact. energy: -0.286 local terms energy: -278.319027 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -73.580 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: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -796.034595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.034595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.563804 (E_RNA) where: Base-Base interactions energy: -543.854 where: short stacking energy: -211.938 Base-Backbone interact. energy: 6.517 local terms energy: -260.227253 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1165.736413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.736413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.161901 (E_RNA) where: Base-Base interactions energy: -789.088 where: short stacking energy: -376.020 Base-Backbone interact. energy: -0.237 local terms energy: -376.836295 where: bonds (distance) C4'-P energy: -67.270 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -58.489 tors. eta vs tors. theta energy: -109.191 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1136.023004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.023004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.646788 (E_RNA) where: Base-Base interactions energy: -789.066 where: short stacking energy: -375.185 Base-Backbone interact. energy: -0.174 local terms energy: -347.406912 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -77.428 flat angles P-C4'-P energy: -51.511 tors. eta vs tors. theta energy: -105.324 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1057.906269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.906269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.683181 (E_RNA) where: Base-Base interactions energy: -709.442 where: short stacking energy: -328.615 Base-Backbone interact. energy: -2.708 local terms energy: -346.532884 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -75.763 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -90.447 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1072.185880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.185880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.476619 (E_RNA) where: Base-Base interactions energy: -735.384 where: short stacking energy: -349.087 Base-Backbone interact. energy: 1.601 local terms energy: -338.693034 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -65.637 flat angles C4'-P-C4' energy: -68.537 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -96.260 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1031.451481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.451481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.068845 (E_RNA) where: Base-Base interactions energy: -714.009 where: short stacking energy: -337.326 Base-Backbone interact. energy: -0.070 local terms energy: -317.989913 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -101.371 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -972.463671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.463671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.252448 (E_RNA) where: Base-Base interactions energy: -681.118 where: short stacking energy: -300.362 Base-Backbone interact. energy: -0.203 local terms energy: -291.931161 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -72.621 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -81.153 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -931.179914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.179914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.236492 (E_RNA) where: Base-Base interactions energy: -633.526 where: short stacking energy: -270.977 Base-Backbone interact. energy: -1.698 local terms energy: -298.012781 where: bonds (distance) C4'-P energy: -65.662 bonds (distance) P-C4' energy: -66.837 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -76.074 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: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -931.578754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.578754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.385020 (E_RNA) where: Base-Base interactions energy: -632.727 where: short stacking energy: -273.428 Base-Backbone interact. energy: -0.568 local terms energy: -301.090251 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -67.312 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -911.962358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.962358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.995932 (E_RNA) where: Base-Base interactions energy: -618.378 where: short stacking energy: -275.421 Base-Backbone interact. energy: -0.498 local terms energy: -296.119152 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -82.056 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -800.642532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.642532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.227176 (E_RNA) where: Base-Base interactions energy: -543.548 where: short stacking energy: -220.379 Base-Backbone interact. energy: -1.308 local terms energy: -261.371407 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -61.570 Dist. restrs. and SS energy: 5.585 (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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1141.661140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.661140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.110848 (E_RNA) where: Base-Base interactions energy: -767.800 where: short stacking energy: -346.897 Base-Backbone interact. energy: -0.363 local terms energy: -373.947816 where: bonds (distance) C4'-P energy: -66.096 bonds (distance) P-C4' energy: -71.021 flat angles C4'-P-C4' energy: -79.976 flat angles P-C4'-P energy: -50.802 tors. eta vs tors. theta energy: -106.053 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1131.493377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.493377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.117872 (E_RNA) where: Base-Base interactions energy: -779.473 where: short stacking energy: -358.067 Base-Backbone interact. energy: 1.655 local terms energy: -354.298999 where: bonds (distance) C4'-P energy: -69.038 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -72.590 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -103.216 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1075.276298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.276298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.635829 (E_RNA) where: Base-Base interactions energy: -720.769 where: short stacking energy: -341.063 Base-Backbone interact. energy: -0.993 local terms energy: -353.873672 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -103.390 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1056.269150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.269150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.528239 (E_RNA) where: Base-Base interactions energy: -725.595 where: short stacking energy: -323.942 Base-Backbone interact. energy: -3.285 local terms energy: -327.648251 where: bonds (distance) C4'-P energy: -59.918 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -75.340 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -95.520 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1026.411874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.411874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.053242 (E_RNA) where: Base-Base interactions energy: -700.528 where: short stacking energy: -318.528 Base-Backbone interact. energy: -0.776 local terms energy: -326.749253 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -69.448 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -87.260 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -967.066613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.066613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.836064 (E_RNA) where: Base-Base interactions energy: -649.956 where: short stacking energy: -274.414 Base-Backbone interact. energy: -0.388 local terms energy: -319.492381 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -65.823 flat angles C4'-P-C4' energy: -72.984 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -76.540 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -966.155921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.155921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.401651 (E_RNA) where: Base-Base interactions energy: -664.323 where: short stacking energy: -294.040 Base-Backbone interact. energy: -0.477 local terms energy: -302.602237 where: bonds (distance) C4'-P energy: -57.608 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -64.407 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -84.230 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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -938.812899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.812899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.023539 (E_RNA) where: Base-Base interactions energy: -648.745 where: short stacking energy: -291.012 Base-Backbone interact. energy: -1.001 local terms energy: -290.277720 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -84.568 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -881.596793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.596793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.583203 (E_RNA) where: Base-Base interactions energy: -591.672 where: short stacking energy: -260.572 Base-Backbone interact. energy: -0.055 local terms energy: -290.855813 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -63.366 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -76.756 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: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -803.320183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.320183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.419592 (E_RNA) where: Base-Base interactions energy: -543.889 where: short stacking energy: -237.986 Base-Backbone interact. energy: -1.121 local terms energy: -260.409280 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 2.099 (S_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: 91 Temperature: 0.900000 Total energy: -1154.064120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.064120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.555700 (E_RNA) where: Base-Base interactions energy: -789.600 where: short stacking energy: -376.750 Base-Backbone interact. energy: -0.245 local terms energy: -364.710399 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -79.626 flat angles P-C4'-P energy: -51.338 tors. eta vs tors. theta energy: -113.496 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1103.734666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.734666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.093918 (E_RNA) where: Base-Base interactions energy: -748.150 where: short stacking energy: -344.564 Base-Backbone interact. energy: -0.199 local terms energy: -355.745316 where: bonds (distance) C4'-P energy: -63.934 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -79.745 flat angles P-C4'-P energy: -47.658 tors. eta vs tors. theta energy: -101.352 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1089.828805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.828805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.705136 (E_RNA) where: Base-Base interactions energy: -749.515 where: short stacking energy: -322.544 Base-Backbone interact. energy: -0.257 local terms energy: -340.932541 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -64.611 flat angles C4'-P-C4' energy: -71.169 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -97.732 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1053.665880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.665880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.081883 (E_RNA) where: Base-Base interactions energy: -724.016 where: short stacking energy: -331.995 Base-Backbone interact. energy: -1.117 local terms energy: -329.949443 where: bonds (distance) C4'-P energy: -61.058 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -70.476 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -96.072 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1047.013078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.013078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.506815 (E_RNA) where: Base-Base interactions energy: -720.263 where: short stacking energy: -337.696 Base-Backbone interact. energy: -0.444 local terms energy: -327.800362 where: bonds (distance) C4'-P energy: -60.825 bonds (distance) P-C4' energy: -56.325 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -52.804 tors. eta vs tors. theta energy: -92.270 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1017.475861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.475861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.890854 (E_RNA) where: Base-Base interactions energy: -700.893 where: short stacking energy: -319.395 Base-Backbone interact. energy: -0.160 local terms energy: -316.837306 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -65.847 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -94.881 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -939.535344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.535344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.655733 (E_RNA) where: Base-Base interactions energy: -635.121 where: short stacking energy: -273.408 Base-Backbone interact. energy: -0.803 local terms energy: -305.730996 where: bonds (distance) C4'-P energy: -56.351 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -67.011 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -944.481941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.481941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.757669 (E_RNA) where: Base-Base interactions energy: -652.209 where: short stacking energy: -289.800 Base-Backbone interact. energy: -0.148 local terms energy: -292.400393 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -71.220 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -90.288 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -907.153424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.153424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.597989 (E_RNA) where: Base-Base interactions energy: -622.945 where: short stacking energy: -280.418 Base-Backbone interact. energy: -0.065 local terms energy: -284.588787 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -62.710 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -770.437409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.437409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.918548 (E_RNA) where: Base-Base interactions energy: -543.286 where: short stacking energy: -236.941 Base-Backbone interact. energy: -1.040 local terms energy: -229.591781 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -53.141 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: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1136.076341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.076341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.709131 (E_RNA) where: Base-Base interactions energy: -785.940 where: short stacking energy: -378.063 Base-Backbone interact. energy: -0.672 local terms energy: -350.096442 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -73.625 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -108.135 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1124.621916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.621916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.584665 (E_RNA) where: Base-Base interactions energy: -787.192 where: short stacking energy: -368.665 Base-Backbone interact. energy: -0.261 local terms energy: -338.131595 where: bonds (distance) C4'-P energy: -60.611 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -72.562 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -106.777 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1070.837734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.837734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.635284 (E_RNA) where: Base-Base interactions energy: -733.267 where: short stacking energy: -339.228 Base-Backbone interact. energy: -0.208 local terms energy: -338.160707 where: bonds (distance) C4'-P energy: -67.937 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -98.734 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1038.362497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.362497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.790455 (E_RNA) where: Base-Base interactions energy: -730.467 where: short stacking energy: -346.328 Base-Backbone interact. energy: -1.868 local terms energy: -307.455504 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -92.768 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1030.409501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.409501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.483430 (E_RNA) where: Base-Base interactions energy: -717.553 where: short stacking energy: -329.121 Base-Backbone interact. energy: -0.641 local terms energy: -314.289086 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -70.001 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -93.901 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1024.709090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.709090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.957500 (E_RNA) where: Base-Base interactions energy: -708.769 where: short stacking energy: -324.264 Base-Backbone interact. energy: 1.386 local terms energy: -317.574538 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -68.788 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -92.137 Dist. restrs. and SS energy: 0.248 (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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -966.069263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.069263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.542989 (E_RNA) where: Base-Base interactions energy: -649.753 where: short stacking energy: -292.551 Base-Backbone interact. energy: -1.087 local terms energy: -315.703298 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -66.896 flat angles P-C4'-P energy: -51.314 tors. eta vs tors. theta energy: -86.233 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -934.864930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.864930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.371641 (E_RNA) where: Base-Base interactions energy: -651.004 where: short stacking energy: -294.498 Base-Backbone interact. energy: 0.806 local terms energy: -285.173444 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -83.552 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -910.895531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.895531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.915993 (E_RNA) where: Base-Base interactions energy: -618.591 where: short stacking energy: -289.206 Base-Backbone interact. energy: -0.439 local terms energy: -292.886182 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -84.708 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -804.517081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.517081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.547275 (E_RNA) where: Base-Base interactions energy: -552.256 where: short stacking energy: -226.641 Base-Backbone interact. energy: 1.029 local terms energy: -256.319807 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1139.656775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.656775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.208717 (E_RNA) where: Base-Base interactions energy: -775.258 where: short stacking energy: -372.020 Base-Backbone interact. energy: 0.084 local terms energy: -365.034882 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -70.206 flat angles C4'-P-C4' energy: -78.003 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -108.605 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1101.247695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.247695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.838645 (E_RNA) where: Base-Base interactions energy: -752.741 where: short stacking energy: -348.006 Base-Backbone interact. energy: -0.284 local terms energy: -348.813700 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -66.286 flat angles C4'-P-C4' energy: -71.868 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -96.193 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1078.443385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.443385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.969868 (E_RNA) where: Base-Base interactions energy: -747.469 where: short stacking energy: -350.784 Base-Backbone interact. energy: -0.596 local terms energy: -330.904622 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -68.928 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -100.254 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1047.811942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.811942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.057871 (E_RNA) where: Base-Base interactions energy: -721.905 where: short stacking energy: -341.925 Base-Backbone interact. energy: 0.005 local terms energy: -326.157230 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -53.912 tors. eta vs tors. theta energy: -90.114 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1017.665049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.665049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.785293 (E_RNA) where: Base-Base interactions energy: -708.857 where: short stacking energy: -320.717 Base-Backbone interact. energy: -0.280 local terms energy: -309.648627 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -75.312 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -87.011 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -993.295302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.295302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.065156 (E_RNA) where: Base-Base interactions energy: -667.714 where: short stacking energy: -297.213 Base-Backbone interact. energy: -0.990 local terms energy: -325.360928 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -50.416 tors. eta vs tors. theta energy: -85.886 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -987.388568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.388568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.750672 (E_RNA) where: Base-Base interactions energy: -687.958 where: short stacking energy: -299.070 Base-Backbone interact. energy: -1.845 local terms energy: -297.947565 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -67.614 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -78.148 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -915.582030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.582030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.329503 (E_RNA) where: Base-Base interactions energy: -641.101 where: short stacking energy: -290.202 Base-Backbone interact. energy: -0.707 local terms energy: -274.522094 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -82.872 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -896.207506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.207506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.001331 (E_RNA) where: Base-Base interactions energy: -629.638 where: short stacking energy: -276.644 Base-Backbone interact. energy: 1.411 local terms energy: -268.773837 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -72.723 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -784.418700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.418700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.333366 (E_RNA) where: Base-Base interactions energy: -533.193 where: short stacking energy: -224.750 Base-Backbone interact. energy: 3.228 local terms energy: -260.367597 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -67.531 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 5.915 (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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1135.975421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.975421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.913759 (E_RNA) where: Base-Base interactions energy: -782.115 where: short stacking energy: -364.854 Base-Backbone interact. energy: -2.672 local terms energy: -352.127614 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -68.196 flat angles C4'-P-C4' energy: -76.250 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -103.278 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1094.908846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.908846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.060959 (E_RNA) where: Base-Base interactions energy: -762.744 where: short stacking energy: -369.361 Base-Backbone interact. energy: 1.079 local terms energy: -333.395957 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -99.887 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1067.404825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.404825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.099839 (E_RNA) where: Base-Base interactions energy: -734.685 where: short stacking energy: -345.079 Base-Backbone interact. energy: -2.351 local terms energy: -331.063565 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -61.606 flat angles C4'-P-C4' energy: -68.368 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -92.417 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1064.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.589161 (E_RNA) where: Base-Base interactions energy: -727.095 where: short stacking energy: -336.709 Base-Backbone interact. energy: -0.870 local terms energy: -336.623423 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -67.736 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -96.215 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1038.769777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.769777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.937089 (E_RNA) where: Base-Base interactions energy: -699.807 where: short stacking energy: -314.378 Base-Backbone interact. energy: -0.898 local terms energy: -338.232358 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -70.118 flat angles P-C4'-P energy: -51.085 tors. eta vs tors. theta energy: -98.703 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1025.362936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.362936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.873129 (E_RNA) where: Base-Base interactions energy: -708.035 where: short stacking energy: -325.738 Base-Backbone interact. energy: -2.301 local terms energy: -315.536449 where: bonds (distance) C4'-P energy: -59.358 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -65.839 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -102.520 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -960.207219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.207219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.200848 (E_RNA) where: Base-Base interactions energy: -681.299 where: short stacking energy: -293.553 Base-Backbone interact. energy: 0.158 local terms energy: -280.059961 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -65.247 flat angles P-C4'-P energy: -47.684 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -939.035047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.035047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.658503 (E_RNA) where: Base-Base interactions energy: -636.784 where: short stacking energy: -288.446 Base-Backbone interact. energy: -0.523 local terms energy: -302.350936 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -60.995 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -84.668 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -916.998028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.998028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.900351 (E_RNA) where: Base-Base interactions energy: -657.477 where: short stacking energy: -285.164 Base-Backbone interact. energy: 0.737 local terms energy: -263.160195 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -83.330 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: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -741.128367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.128367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.006765 (E_RNA) where: Base-Base interactions energy: -508.340 where: short stacking energy: -201.924 Base-Backbone interact. energy: -1.512 local terms energy: -234.154155 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1134.225335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.225335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.676286 (E_RNA) where: Base-Base interactions energy: -776.560 where: short stacking energy: -373.076 Base-Backbone interact. energy: 3.752 local terms energy: -361.867816 where: bonds (distance) C4'-P energy: -65.535 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -74.120 flat angles P-C4'-P energy: -58.541 tors. eta vs tors. theta energy: -106.393 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1100.465513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.465513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.227039 (E_RNA) where: Base-Base interactions energy: -760.960 where: short stacking energy: -343.561 Base-Backbone interact. energy: -0.935 local terms energy: -339.332605 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -75.098 flat angles P-C4'-P energy: -55.203 tors. eta vs tors. theta energy: -92.662 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1057.933058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.933058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.355625 (E_RNA) where: Base-Base interactions energy: -726.016 where: short stacking energy: -323.989 Base-Backbone interact. energy: -0.863 local terms energy: -331.477245 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -74.271 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -90.987 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1068.916333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.916333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.367776 (E_RNA) where: Base-Base interactions energy: -742.957 where: short stacking energy: -334.231 Base-Backbone interact. energy: -0.599 local terms energy: -325.811609 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -72.919 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -93.062 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1043.740744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.740744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.454029 (E_RNA) where: Base-Base interactions energy: -717.816 where: short stacking energy: -324.898 Base-Backbone interact. energy: 0.461 local terms energy: -327.099353 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -65.648 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -97.000 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1005.776610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.776610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.338687 (E_RNA) where: Base-Base interactions energy: -695.261 where: short stacking energy: -327.327 Base-Backbone interact. energy: -3.276 local terms energy: -307.802600 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -90.465 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -950.405957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.405957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.038179 (E_RNA) where: Base-Base interactions energy: -653.019 where: short stacking energy: -283.599 Base-Backbone interact. energy: -0.467 local terms energy: -297.552002 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -87.029 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -887.280170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.280170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.116092 (E_RNA) where: Base-Base interactions energy: -635.165 where: short stacking energy: -267.368 Base-Backbone interact. energy: -0.339 local terms energy: -252.611753 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -915.571774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.571774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.358443 (E_RNA) where: Base-Base interactions energy: -641.633 where: short stacking energy: -287.282 Base-Backbone interact. energy: -1.497 local terms energy: -274.228985 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -78.112 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -772.952069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.952069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.783418 (E_RNA) where: Base-Base interactions energy: -569.365 where: short stacking energy: -228.637 Base-Backbone interact. energy: -1.239 local terms energy: -204.179598 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1147.730406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.730406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.145588 (E_RNA) where: Base-Base interactions energy: -783.179 where: short stacking energy: -372.641 Base-Backbone interact. energy: -0.765 local terms energy: -364.201359 where: bonds (distance) C4'-P energy: -71.428 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -108.488 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1103.837164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.837164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.351349 (E_RNA) where: Base-Base interactions energy: -750.215 where: short stacking energy: -354.474 Base-Backbone interact. energy: -0.082 local terms energy: -354.054617 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -71.507 flat angles C4'-P-C4' energy: -69.361 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -99.805 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1078.254616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.254616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.487475 (E_RNA) where: Base-Base interactions energy: -741.105 where: short stacking energy: -347.269 Base-Backbone interact. energy: -0.909 local terms energy: -336.473766 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -62.564 flat angles C4'-P-C4' energy: -71.314 flat angles P-C4'-P energy: -49.293 tors. eta vs tors. theta energy: -96.357 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1035.423060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.423060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.462038 (E_RNA) where: Base-Base interactions energy: -712.322 where: short stacking energy: -299.482 Base-Backbone interact. energy: 0.800 local terms energy: -324.940140 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -66.347 flat angles C4'-P-C4' energy: -68.926 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -88.475 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1035.744310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.744310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.251233 (E_RNA) where: Base-Base interactions energy: -710.044 where: short stacking energy: -323.852 Base-Backbone interact. energy: -0.816 local terms energy: -325.390963 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -65.668 flat angles C4'-P-C4' energy: -72.246 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -91.397 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -996.407425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.407425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.856294 (E_RNA) where: Base-Base interactions energy: -685.202 where: short stacking energy: -314.883 Base-Backbone interact. energy: -2.058 local terms energy: -309.595762 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -65.061 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -49.229 tors. eta vs tors. theta energy: -77.787 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -963.856883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.856883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.476951 (E_RNA) where: Base-Base interactions energy: -647.926 where: short stacking energy: -287.398 Base-Backbone interact. energy: -0.200 local terms energy: -316.350761 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -68.189 flat angles P-C4'-P energy: -49.220 tors. eta vs tors. theta energy: -83.386 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -914.281588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.281588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.828960 (E_RNA) where: Base-Base interactions energy: -613.621 where: short stacking energy: -274.655 Base-Backbone interact. energy: 3.153 local terms energy: -304.360656 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -867.771339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.771339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.205471 (E_RNA) where: Base-Base interactions energy: -580.181 where: short stacking energy: -247.534 Base-Backbone interact. energy: 2.983 local terms energy: -291.008128 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -69.913 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -65.127 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -746.239271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.239271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.350857 (E_RNA) where: Base-Base interactions energy: -491.203 where: short stacking energy: -209.939 Base-Backbone interact. energy: -0.615 local terms energy: -258.532761 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -49.256 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1131.432581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.432581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.671493 (E_RNA) where: Base-Base interactions energy: -773.850 where: short stacking energy: -358.837 Base-Backbone interact. energy: -1.274 local terms energy: -356.546629 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -64.666 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -57.498 tors. eta vs tors. theta energy: -104.306 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1106.728927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.728927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.003990 (E_RNA) where: Base-Base interactions energy: -754.232 where: short stacking energy: -347.570 Base-Backbone interact. energy: -1.616 local terms energy: -351.156432 where: bonds (distance) C4'-P energy: -73.348 bonds (distance) P-C4' energy: -65.611 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -52.534 tors. eta vs tors. theta energy: -92.295 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1076.550463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.550463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.802489 (E_RNA) where: Base-Base interactions energy: -738.767 where: short stacking energy: -341.904 Base-Backbone interact. energy: -0.601 local terms energy: -337.435233 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -76.531 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -95.879 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1055.325397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.325397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.811438 (E_RNA) where: Base-Base interactions energy: -731.075 where: short stacking energy: -346.821 Base-Backbone interact. energy: -0.510 local terms energy: -324.226620 where: bonds (distance) C4'-P energy: -62.240 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -75.522 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -96.742 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1017.072975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.072975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.210149 (E_RNA) where: Base-Base interactions energy: -696.579 where: short stacking energy: -309.170 Base-Backbone interact. energy: -0.961 local terms energy: -320.669878 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -69.362 flat angles C4'-P-C4' energy: -73.690 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -95.997 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1018.878073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.878073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.612933 (E_RNA) where: Base-Base interactions energy: -683.738 where: short stacking energy: -299.175 Base-Backbone interact. energy: -0.248 local terms energy: -335.627068 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -74.608 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -90.488 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -972.042445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.042445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.693758 (E_RNA) where: Base-Base interactions energy: -676.354 where: short stacking energy: -297.820 Base-Backbone interact. energy: -1.085 local terms energy: -295.254149 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -75.118 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -89.870 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -908.622379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.622379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.602726 (E_RNA) where: Base-Base interactions energy: -612.761 where: short stacking energy: -279.855 Base-Backbone interact. energy: 3.838 local terms energy: -300.679687 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -75.089 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -87.409 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: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -889.005405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.005405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.764294 (E_RNA) where: Base-Base interactions energy: -637.833 where: short stacking energy: -272.960 Base-Backbone interact. energy: -2.375 local terms energy: -251.555481 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -68.589 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -766.580870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.580870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.072896 (E_RNA) where: Base-Base interactions energy: -532.293 where: short stacking energy: -223.344 Base-Backbone interact. energy: -0.849 local terms energy: -237.930379 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -55.072 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1134.415263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.415263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.082265 (E_RNA) where: Base-Base interactions energy: -768.483 where: short stacking energy: -361.985 Base-Backbone interact. energy: -0.898 local terms energy: -365.701127 where: bonds (distance) C4'-P energy: -66.255 bonds (distance) P-C4' energy: -61.605 flat angles C4'-P-C4' energy: -76.398 flat angles P-C4'-P energy: -55.276 tors. eta vs tors. theta energy: -106.166 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1106.671509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.671509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.741869 (E_RNA) where: Base-Base interactions energy: -753.415 where: short stacking energy: -347.436 Base-Backbone interact. energy: -0.250 local terms energy: -353.076455 where: bonds (distance) C4'-P energy: -61.654 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -73.444 flat angles P-C4'-P energy: -53.771 tors. eta vs tors. theta energy: -99.175 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1062.255811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.255811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.924881 (E_RNA) where: Base-Base interactions energy: -719.225 where: short stacking energy: -339.558 Base-Backbone interact. energy: -0.231 local terms energy: -345.468956 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -74.861 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -104.283 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1048.074263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.074263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.044003 (E_RNA) where: Base-Base interactions energy: -711.081 where: short stacking energy: -339.532 Base-Backbone interact. energy: -0.918 local terms energy: -337.045221 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -72.447 flat angles P-C4'-P energy: -53.843 tors. eta vs tors. theta energy: -95.634 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1044.117345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.117345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.751896 (E_RNA) where: Base-Base interactions energy: -700.331 where: short stacking energy: -318.310 Base-Backbone interact. energy: -0.334 local terms energy: -344.087011 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -96.800 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -990.467557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.467557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.319331 (E_RNA) where: Base-Base interactions energy: -695.456 where: short stacking energy: -318.949 Base-Backbone interact. energy: 0.163 local terms energy: -296.026297 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -46.319 tors. eta vs tors. theta energy: -88.008 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -976.626532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.626532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.156536 (E_RNA) where: Base-Base interactions energy: -677.369 where: short stacking energy: -296.105 Base-Backbone interact. energy: -1.372 local terms energy: -298.415916 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -85.989 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -908.666942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.666942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.074929 (E_RNA) where: Base-Base interactions energy: -632.959 where: short stacking energy: -287.637 Base-Backbone interact. energy: -0.269 local terms energy: -275.846574 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -47.269 tors. eta vs tors. theta energy: -71.240 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -920.129667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.129667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.677620 (E_RNA) where: Base-Base interactions energy: -642.993 where: short stacking energy: -277.105 Base-Backbone interact. energy: -0.643 local terms energy: -277.041922 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -74.778 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -796.566859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.566859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.362621 (E_RNA) where: Base-Base interactions energy: -521.462 where: short stacking energy: -220.687 Base-Backbone interact. energy: -0.750 local terms energy: -277.150924 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1170.802733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.802733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.963717 (E_RNA) where: Base-Base interactions energy: -799.628 where: short stacking energy: -389.968 Base-Backbone interact. energy: -0.412 local terms energy: -370.923492 where: bonds (distance) C4'-P energy: -68.243 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -74.075 flat angles P-C4'-P energy: -53.579 tors. eta vs tors. theta energy: -113.300 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1111.067344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.067344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.314252 (E_RNA) where: Base-Base interactions energy: -769.403 where: short stacking energy: -359.758 Base-Backbone interact. energy: -0.156 local terms energy: -341.755995 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -102.849 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1082.634452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.634452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.987142 (E_RNA) where: Base-Base interactions energy: -740.435 where: short stacking energy: -341.872 Base-Backbone interact. energy: 2.541 local terms energy: -345.093611 where: bonds (distance) C4'-P energy: -59.188 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -77.622 flat angles P-C4'-P energy: -47.681 tors. eta vs tors. theta energy: -100.402 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1052.813268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.813268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.238825 (E_RNA) where: Base-Base interactions energy: -743.422 where: short stacking energy: -341.088 Base-Backbone interact. energy: -0.782 local terms energy: -309.034759 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -88.879 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1021.924911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.924911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.609949 (E_RNA) where: Base-Base interactions energy: -700.317 where: short stacking energy: -332.610 Base-Backbone interact. energy: -0.775 local terms energy: -322.518228 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -96.269 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1025.034963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.034963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.904658 (E_RNA) where: Base-Base interactions energy: -711.198 where: short stacking energy: -312.777 Base-Backbone interact. energy: -0.925 local terms energy: -313.782201 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -64.172 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -45.006 tors. eta vs tors. theta energy: -84.651 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -969.990825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.990825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.265890 (E_RNA) where: Base-Base interactions energy: -662.512 where: short stacking energy: -294.559 Base-Backbone interact. energy: -0.722 local terms energy: -307.032304 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -78.699 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -955.054114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.054114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.348102 (E_RNA) where: Base-Base interactions energy: -660.785 where: short stacking energy: -294.840 Base-Backbone interact. energy: 2.066 local terms energy: -296.629362 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -67.116 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -81.729 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -875.607492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.607492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.582447 (E_RNA) where: Base-Base interactions energy: -608.250 where: short stacking energy: -269.638 Base-Backbone interact. energy: -0.410 local terms energy: -267.922053 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -787.917442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.917442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.317909 (E_RNA) where: Base-Base interactions energy: -537.616 where: short stacking energy: -224.727 Base-Backbone interact. energy: -0.092 local terms energy: -254.609229 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1126.071834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.071834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.733964 (E_RNA) where: Base-Base interactions energy: -774.652 where: short stacking energy: -362.650 Base-Backbone interact. energy: 0.030 local terms energy: -352.111786 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -65.527 flat angles C4'-P-C4' energy: -75.322 flat angles P-C4'-P energy: -55.664 tors. eta vs tors. theta energy: -99.079 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1146.798635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.798635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.388436 (E_RNA) where: Base-Base interactions energy: -777.261 where: short stacking energy: -377.521 Base-Backbone interact. energy: -0.301 local terms energy: -369.826819 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -70.606 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -53.335 tors. eta vs tors. theta energy: -111.588 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1095.602790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.602790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.975975 (E_RNA) where: Base-Base interactions energy: -753.473 where: short stacking energy: -345.564 Base-Backbone interact. energy: -0.384 local terms energy: -342.118846 where: bonds (distance) C4'-P energy: -65.402 bonds (distance) P-C4' energy: -60.433 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -56.998 tors. eta vs tors. theta energy: -95.134 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1036.495659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.495659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.161331 (E_RNA) where: Base-Base interactions energy: -695.875 where: short stacking energy: -312.385 Base-Backbone interact. energy: -0.491 local terms energy: -341.795402 where: bonds (distance) C4'-P energy: -60.889 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -93.532 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1033.726920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.726920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.859034 (E_RNA) where: Base-Base interactions energy: -725.319 where: short stacking energy: -321.674 Base-Backbone interact. energy: 1.976 local terms energy: -312.516478 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -71.364 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -87.359 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: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -990.918094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.918094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.215387 (E_RNA) where: Base-Base interactions energy: -688.031 where: short stacking energy: -302.749 Base-Backbone interact. energy: -1.813 local terms energy: -301.370558 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -89.157 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -926.607350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.607350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.540808 (E_RNA) where: Base-Base interactions energy: -621.716 where: short stacking energy: -284.928 Base-Backbone interact. energy: -0.719 local terms energy: -305.106115 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -67.089 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -81.266 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -922.045937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.045937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.620955 (E_RNA) where: Base-Base interactions energy: -618.921 where: short stacking energy: -274.544 Base-Backbone interact. energy: -0.617 local terms energy: -303.083400 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -889.338928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.338928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.739967 (E_RNA) where: Base-Base interactions energy: -602.067 where: short stacking energy: -265.930 Base-Backbone interact. energy: -0.238 local terms energy: -288.435190 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -70.243 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -69.158 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -785.437598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.437598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.692483 (E_RNA) where: Base-Base interactions energy: -544.468 where: short stacking energy: -219.802 Base-Backbone interact. energy: -1.279 local terms energy: -242.945406 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -45.596 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: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1133.868163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.868163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.423960 (E_RNA) where: Base-Base interactions energy: -768.436 where: short stacking energy: -364.481 Base-Backbone interact. energy: 2.991 local terms energy: -368.979175 where: bonds (distance) C4'-P energy: -67.000 bonds (distance) P-C4' energy: -66.831 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -105.006 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1112.025107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.025107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.636578 (E_RNA) where: Base-Base interactions energy: -761.768 where: short stacking energy: -366.033 Base-Backbone interact. energy: -0.344 local terms energy: -350.524699 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -109.878 Dist. restrs. and SS energy: 0.611 (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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1097.641339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.641339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.692130 (E_RNA) where: Base-Base interactions energy: -749.627 where: short stacking energy: -352.134 Base-Backbone interact. energy: -0.958 local terms energy: -348.107495 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -63.039 flat angles C4'-P-C4' energy: -74.228 flat angles P-C4'-P energy: -51.014 tors. eta vs tors. theta energy: -103.168 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1044.125665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.125665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.035660 (E_RNA) where: Base-Base interactions energy: -714.039 where: short stacking energy: -322.947 Base-Backbone interact. energy: -0.550 local terms energy: -330.446655 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -104.877 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1057.169294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.169294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.525439 (E_RNA) where: Base-Base interactions energy: -741.215 where: short stacking energy: -318.774 Base-Backbone interact. energy: -0.522 local terms energy: -315.787912 where: bonds (distance) C4'-P energy: -62.415 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -98.188 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -988.882029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.882029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.169692 (E_RNA) where: Base-Base interactions energy: -701.323 where: short stacking energy: -301.681 Base-Backbone interact. energy: -0.954 local terms energy: -286.892654 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -86.665 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -941.406018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.406018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.017879 (E_RNA) where: Base-Base interactions energy: -640.141 where: short stacking energy: -292.391 Base-Backbone interact. energy: -0.002 local terms energy: -301.875087 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -81.412 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -962.764257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.764257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.154214 (E_RNA) where: Base-Base interactions energy: -660.668 where: short stacking energy: -289.559 Base-Backbone interact. energy: -0.455 local terms energy: -302.031590 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -53.390 tors. eta vs tors. theta energy: -84.478 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -867.508000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.508000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.164848 (E_RNA) where: Base-Base interactions energy: -593.906 where: short stacking energy: -247.369 Base-Backbone interact. energy: 1.839 local terms energy: -277.098116 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -69.475 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -58.141 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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -826.618059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.618059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.195951 (E_RNA) where: Base-Base interactions energy: -588.337 where: short stacking energy: -244.913 Base-Backbone interact. energy: 0.865 local terms energy: -241.723581 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1137.239337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.239337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.405384 (E_RNA) where: Base-Base interactions energy: -780.644 where: short stacking energy: -365.713 Base-Backbone interact. energy: 0.991 local terms energy: -357.752527 where: bonds (distance) C4'-P energy: -65.075 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -74.588 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -103.247 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1117.110722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.110722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.466632 (E_RNA) where: Base-Base interactions energy: -770.968 where: short stacking energy: -329.280 Base-Backbone interact. energy: 2.184 local terms energy: -348.683314 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -71.633 flat angles C4'-P-C4' energy: -70.368 flat angles P-C4'-P energy: -58.088 tors. eta vs tors. theta energy: -89.175 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1099.362722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.362722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.094426 (E_RNA) where: Base-Base interactions energy: -755.799 where: short stacking energy: -359.775 Base-Backbone interact. energy: -0.173 local terms energy: -344.122084 where: bonds (distance) C4'-P energy: -59.630 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -52.420 tors. eta vs tors. theta energy: -103.185 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1070.744206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.744206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.288660 (E_RNA) where: Base-Base interactions energy: -732.745 where: short stacking energy: -343.854 Base-Backbone interact. energy: -0.193 local terms energy: -338.350601 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -64.488 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -52.589 tors. eta vs tors. theta energy: -91.399 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1024.403376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.403376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.997176 (E_RNA) where: Base-Base interactions energy: -702.887 where: short stacking energy: -314.391 Base-Backbone interact. energy: -0.127 local terms energy: -321.983337 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -100.106 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -985.719516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.719516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.140673 (E_RNA) where: Base-Base interactions energy: -664.974 where: short stacking energy: -302.690 Base-Backbone interact. energy: -1.568 local terms energy: -319.598330 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -47.991 tors. eta vs tors. theta energy: -94.167 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -941.903029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.903029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.721749 (E_RNA) where: Base-Base interactions energy: -631.166 where: short stacking energy: -278.182 Base-Backbone interact. energy: -0.724 local terms energy: -310.831465 where: bonds (distance) C4'-P energy: -61.413 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -85.147 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -889.882814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.882814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.215058 (E_RNA) where: Base-Base interactions energy: -608.568 where: short stacking energy: -264.726 Base-Backbone interact. energy: -1.493 local terms energy: -281.154072 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -884.960396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.960396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.760370 (E_RNA) where: Base-Base interactions energy: -610.605 where: short stacking energy: -257.905 Base-Backbone interact. energy: -1.142 local terms energy: -274.013772 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -69.983 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -77.908 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -776.663685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.663685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.040633 (E_RNA) where: Base-Base interactions energy: -524.591 where: short stacking energy: -221.483 Base-Backbone interact. energy: 0.535 local terms energy: -255.984631 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -55.758 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: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1140.008910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.008910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.222519 (E_RNA) where: Base-Base interactions energy: -782.872 where: short stacking energy: -375.893 Base-Backbone interact. energy: -0.365 local terms energy: -356.985539 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -75.539 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -112.529 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1114.494947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.494947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.003162 (E_RNA) where: Base-Base interactions energy: -760.542 where: short stacking energy: -360.467 Base-Backbone interact. energy: -1.179 local terms energy: -353.282019 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -75.289 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -48.407 tors. eta vs tors. theta energy: -107.618 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1083.588510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.588510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.109824 (E_RNA) where: Base-Base interactions energy: -740.538 where: short stacking energy: -318.328 Base-Backbone interact. energy: -0.504 local terms energy: -343.068020 where: bonds (distance) C4'-P energy: -68.359 bonds (distance) P-C4' energy: -67.316 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -55.801 tors. eta vs tors. theta energy: -90.756 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1049.972508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.972508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.696973 (E_RNA) where: Base-Base interactions energy: -717.983 where: short stacking energy: -332.324 Base-Backbone interact. energy: -0.960 local terms energy: -331.753751 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -64.832 flat angles C4'-P-C4' energy: -72.710 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -93.662 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1036.138207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.138207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.116369 (E_RNA) where: Base-Base interactions energy: -728.803 where: short stacking energy: -337.261 Base-Backbone interact. energy: -0.807 local terms energy: -307.506607 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -72.131 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -87.183 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1013.527948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.527948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.333624 (E_RNA) where: Base-Base interactions energy: -694.740 where: short stacking energy: -317.056 Base-Backbone interact. energy: 0.860 local terms energy: -320.454040 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -77.384 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -84.182 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -939.039952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.039952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.842158 (E_RNA) where: Base-Base interactions energy: -659.626 where: short stacking energy: -283.951 Base-Backbone interact. energy: -0.639 local terms energy: -279.577759 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -79.212 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -935.109830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.109830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.493430 (E_RNA) where: Base-Base interactions energy: -639.156 where: short stacking energy: -297.545 Base-Backbone interact. energy: -1.319 local terms energy: -296.018458 where: bonds (distance) C4'-P energy: -55.722 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -86.602 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -869.197686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.197686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.288377 (E_RNA) where: Base-Base interactions energy: -600.188 where: short stacking energy: -267.557 Base-Backbone interact. energy: 1.576 local terms energy: -271.675647 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -791.422362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.422362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.839829 (E_RNA) where: Base-Base interactions energy: -543.527 where: short stacking energy: -234.336 Base-Backbone interact. energy: -1.935 local terms energy: -252.377375 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1134.329876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.329876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.120175 (E_RNA) where: Base-Base interactions energy: -766.340 where: short stacking energy: -367.558 Base-Backbone interact. energy: -0.311 local terms energy: -368.469868 where: bonds (distance) C4'-P energy: -70.233 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -106.912 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1129.450568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.450568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.854526 (E_RNA) where: Base-Base interactions energy: -760.413 where: short stacking energy: -353.733 Base-Backbone interact. energy: -0.592 local terms energy: -368.849845 where: bonds (distance) C4'-P energy: -63.399 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -75.328 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -105.683 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1071.527554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.527554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.906876 (E_RNA) where: Base-Base interactions energy: -736.107 where: short stacking energy: -324.142 Base-Backbone interact. energy: -0.927 local terms energy: -334.872651 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -64.891 flat angles C4'-P-C4' energy: -71.021 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -95.657 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1043.833579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.833579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.697843 (E_RNA) where: Base-Base interactions energy: -712.160 where: short stacking energy: -335.159 Base-Backbone interact. energy: -1.731 local terms energy: -330.807005 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -73.029 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -93.267 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1046.729135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.729135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.977209 (E_RNA) where: Base-Base interactions energy: -722.913 where: short stacking energy: -323.299 Base-Backbone interact. energy: -0.070 local terms energy: -323.994223 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -92.601 Dist. restrs. and SS energy: 0.248 (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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -985.006191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.006191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.236550 (E_RNA) where: Base-Base interactions energy: -687.236 where: short stacking energy: -309.712 Base-Backbone interact. energy: -0.560 local terms energy: -298.440230 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -44.007 tors. eta vs tors. theta energy: -84.757 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -935.909360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.909360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.785548 (E_RNA) where: Base-Base interactions energy: -628.306 where: short stacking energy: -279.827 Base-Backbone interact. energy: -1.205 local terms energy: -307.275508 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -924.176307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.176307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.786532 (E_RNA) where: Base-Base interactions energy: -647.553 where: short stacking energy: -291.341 Base-Backbone interact. energy: -1.562 local terms energy: -275.672025 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -70.249 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -72.503 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -879.871609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.871609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.487404 (E_RNA) where: Base-Base interactions energy: -592.238 where: short stacking energy: -247.666 Base-Backbone interact. energy: -0.450 local terms energy: -287.800062 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -62.561 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -70.713 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -753.547554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.547554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.607661 (E_RNA) where: Base-Base interactions energy: -518.727 where: short stacking energy: -220.191 Base-Backbone interact. energy: -0.947 local terms energy: -240.933844 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -51.394 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: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1124.777217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.777217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.270206 (E_RNA) where: Base-Base interactions energy: -772.279 where: short stacking energy: -358.145 Base-Backbone interact. energy: 0.160 local terms energy: -353.151157 where: bonds (distance) C4'-P energy: -64.482 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -73.763 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -104.002 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1131.592870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.592870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.080102 (E_RNA) where: Base-Base interactions energy: -780.145 where: short stacking energy: -364.162 Base-Backbone interact. energy: -0.326 local terms energy: -351.608494 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -69.137 flat angles P-C4'-P energy: -57.373 tors. eta vs tors. theta energy: -106.543 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1089.185443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.185443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.548701 (E_RNA) where: Base-Base interactions energy: -738.339 where: short stacking energy: -341.163 Base-Backbone interact. energy: -1.417 local terms energy: -349.793399 where: bonds (distance) C4'-P energy: -68.536 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -72.361 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -101.697 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1050.359926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.359926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.511901 (E_RNA) where: Base-Base interactions energy: -718.458 where: short stacking energy: -329.402 Base-Backbone interact. energy: -0.191 local terms energy: -332.862966 where: bonds (distance) C4'-P energy: -60.900 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -71.144 flat angles P-C4'-P energy: -50.606 tors. eta vs tors. theta energy: -96.772 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: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1045.433097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.433097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.201061 (E_RNA) where: Base-Base interactions energy: -728.356 where: short stacking energy: -318.208 Base-Backbone interact. energy: -0.593 local terms energy: -317.252362 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -88.253 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -992.757450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.757450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.971696 (E_RNA) where: Base-Base interactions energy: -701.559 where: short stacking energy: -312.679 Base-Backbone interact. energy: -0.708 local terms energy: -290.705040 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -94.102 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -967.103271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.103271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.714131 (E_RNA) where: Base-Base interactions energy: -679.460 where: short stacking energy: -293.299 Base-Backbone interact. energy: 3.774 local terms energy: -292.027910 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -61.187 flat angles C4'-P-C4' energy: -63.215 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: 0.611 (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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -899.006249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.006249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.624146 (E_RNA) where: Base-Base interactions energy: -609.411 where: short stacking energy: -267.275 Base-Backbone interact. energy: -1.100 local terms energy: -289.113638 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -77.688 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -907.239977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.239977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.706852 (E_RNA) where: Base-Base interactions energy: -615.475 where: short stacking energy: -270.819 Base-Backbone interact. energy: -0.036 local terms energy: -293.196022 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -76.556 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -763.887413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.887413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.082617 (E_RNA) where: Base-Base interactions energy: -521.643 where: short stacking energy: -225.119 Base-Backbone interact. energy: 0.149 local terms energy: -247.588702 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 5.195 (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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1154.538951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.538951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.679266 (E_RNA) where: Base-Base interactions energy: -788.608 where: short stacking energy: -364.017 Base-Backbone interact. energy: 0.061 local terms energy: -366.131770 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -67.969 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -55.842 tors. eta vs tors. theta energy: -102.656 Dist. restrs. and SS energy: 0.140 (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: 106 Temperature: 0.950000 Total energy: -1133.422916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.422916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.697638 (E_RNA) where: Base-Base interactions energy: -769.127 where: short stacking energy: -370.723 Base-Backbone interact. energy: -0.837 local terms energy: -363.733835 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -60.724 flat angles C4'-P-C4' energy: -76.169 flat angles P-C4'-P energy: -55.881 tors. eta vs tors. theta energy: -106.239 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1084.552629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.552629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.008675 (E_RNA) where: Base-Base interactions energy: -755.276 where: short stacking energy: -356.063 Base-Backbone interact. energy: -0.257 local terms energy: -329.475288 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -64.471 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -93.421 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1051.875530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.875530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.430516 (E_RNA) where: Base-Base interactions energy: -724.340 where: short stacking energy: -332.441 Base-Backbone interact. energy: -0.818 local terms energy: -327.272390 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -63.878 flat angles C4'-P-C4' energy: -75.579 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -93.753 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1032.016074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.016074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.471917 (E_RNA) where: Base-Base interactions energy: -714.905 where: short stacking energy: -318.037 Base-Backbone interact. energy: -0.097 local terms energy: -317.469810 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -85.056 Dist. restrs. and SS energy: 0.456 (S_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: 106 Temperature: 1.150000 Total energy: -995.648493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.648493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.140244 (E_RNA) where: Base-Base interactions energy: -693.654 where: short stacking energy: -310.073 Base-Backbone interact. energy: 1.439 local terms energy: -303.925532 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -61.613 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -965.808082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.808082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.403562 (E_RNA) where: Base-Base interactions energy: -676.391 where: short stacking energy: -292.232 Base-Backbone interact. energy: 0.896 local terms energy: -290.908912 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -82.472 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -880.694943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.694943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.277367 (E_RNA) where: Base-Base interactions energy: -625.186 where: short stacking energy: -259.029 Base-Backbone interact. energy: -1.579 local terms energy: -254.511881 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -890.407787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.407787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.452183 (E_RNA) where: Base-Base interactions energy: -608.184 where: short stacking energy: -275.490 Base-Backbone interact. energy: -0.702 local terms energy: -282.566414 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -78.163 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -793.204362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.204362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.149811 (E_RNA) where: Base-Base interactions energy: -546.344 where: short stacking energy: -241.382 Base-Backbone interact. energy: -0.115 local terms energy: -251.689882 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -59.916 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: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1140.892784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.892784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.307606 (E_RNA) where: Base-Base interactions energy: -786.927 where: short stacking energy: -357.915 Base-Backbone interact. energy: -1.703 local terms energy: -352.677213 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -61.001 flat angles C4'-P-C4' energy: -72.717 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -104.416 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1110.581421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.581421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.036616 (E_RNA) where: Base-Base interactions energy: -757.760 where: short stacking energy: -341.386 Base-Backbone interact. energy: -0.408 local terms energy: -352.868480 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -73.264 flat angles P-C4'-P energy: -47.279 tors. eta vs tors. theta energy: -99.351 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1107.579833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.579833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.195782 (E_RNA) where: Base-Base interactions energy: -752.067 where: short stacking energy: -356.752 Base-Backbone interact. energy: -0.038 local terms energy: -356.091475 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -74.892 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -107.810 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1063.126053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.126053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.715434 (E_RNA) where: Base-Base interactions energy: -731.639 where: short stacking energy: -343.806 Base-Backbone interact. energy: -0.012 local terms energy: -332.064646 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -71.036 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -102.139 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1011.258197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.258197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.817143 (E_RNA) where: Base-Base interactions energy: -701.426 where: short stacking energy: -323.778 Base-Backbone interact. energy: -0.319 local terms energy: -310.072403 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -68.444 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -99.479 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1002.642178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.642178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.113212 (E_RNA) where: Base-Base interactions energy: -692.325 where: short stacking energy: -320.771 Base-Backbone interact. energy: 0.457 local terms energy: -311.245872 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -100.145 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -955.311210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.311210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.920406 (E_RNA) where: Base-Base interactions energy: -656.391 where: short stacking energy: -285.449 Base-Backbone interact. energy: -0.586 local terms energy: -298.943494 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -59.655 flat angles C4'-P-C4' energy: -70.715 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -74.207 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -889.835944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.835944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.417764 (E_RNA) where: Base-Base interactions energy: -608.682 where: short stacking energy: -264.016 Base-Backbone interact. energy: 3.856 local terms energy: -285.591669 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -874.140314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.140314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.689306 (E_RNA) where: Base-Base interactions energy: -588.443 where: short stacking energy: -252.582 Base-Backbone interact. energy: -0.986 local terms energy: -285.259964 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -66.420 flat angles P-C4'-P energy: -44.871 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -800.637238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.637238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.013612 (E_RNA) where: Base-Base interactions energy: -555.227 where: short stacking energy: -231.807 Base-Backbone interact. energy: -2.006 local terms energy: -248.781122 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -58.644 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: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1139.890300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.890300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.484636 (E_RNA) where: Base-Base interactions energy: -773.527 where: short stacking energy: -346.199 Base-Backbone interact. energy: -0.300 local terms energy: -366.658070 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -70.468 flat angles C4'-P-C4' energy: -76.727 flat angles P-C4'-P energy: -60.499 tors. eta vs tors. theta energy: -96.420 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1103.468060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.468060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.825679 (E_RNA) where: Base-Base interactions energy: -769.058 where: short stacking energy: -357.816 Base-Backbone interact. energy: -0.491 local terms energy: -334.276242 where: bonds (distance) C4'-P energy: -59.700 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -102.238 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1070.288384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.288384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.961487 (E_RNA) where: Base-Base interactions energy: -736.046 where: short stacking energy: -328.422 Base-Backbone interact. energy: -0.278 local terms energy: -334.638131 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -75.765 flat angles P-C4'-P energy: -48.973 tors. eta vs tors. theta energy: -96.445 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1034.544555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.544555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.212467 (E_RNA) where: Base-Base interactions energy: -707.336 where: short stacking energy: -318.156 Base-Backbone interact. energy: 0.304 local terms energy: -328.181232 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -74.321 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -93.181 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1047.898822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.898822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.547632 (E_RNA) where: Base-Base interactions energy: -716.135 where: short stacking energy: -322.673 Base-Backbone interact. energy: -0.454 local terms energy: -331.958634 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -62.516 flat angles C4'-P-C4' energy: -71.752 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -93.685 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1011.651951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.651951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.062841 (E_RNA) where: Base-Base interactions energy: -713.909 where: short stacking energy: -321.007 Base-Backbone interact. energy: -0.350 local terms energy: -297.803417 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -89.535 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -912.630291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.630291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.876227 (E_RNA) where: Base-Base interactions energy: -618.432 where: short stacking energy: -271.162 Base-Backbone interact. energy: -1.325 local terms energy: -294.118869 where: bonds (distance) C4'-P energy: -59.203 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -72.683 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: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -935.950196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.950196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.186831 (E_RNA) where: Base-Base interactions energy: -645.491 where: short stacking energy: -276.637 Base-Backbone interact. energy: 0.558 local terms energy: -291.254075 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -61.596 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: 0.237 (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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -871.766041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.766041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.234382 (E_RNA) where: Base-Base interactions energy: -610.409 where: short stacking energy: -275.319 Base-Backbone interact. energy: 0.039 local terms energy: -261.864918 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -72.331 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -819.428105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.428105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.249878 (E_RNA) where: Base-Base interactions energy: -570.056 where: short stacking energy: -231.716 Base-Backbone interact. energy: -1.211 local terms energy: -251.982966 where: bonds (distance) C4'-P energy: -64.761 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -56.029 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: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1132.634025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.634025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.395015 (E_RNA) where: Base-Base interactions energy: -763.904 where: short stacking energy: -365.851 Base-Backbone interact. energy: -0.041 local terms energy: -369.450571 where: bonds (distance) C4'-P energy: -65.519 bonds (distance) P-C4' energy: -69.953 flat angles C4'-P-C4' energy: -78.347 flat angles P-C4'-P energy: -50.908 tors. eta vs tors. theta energy: -104.724 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1086.795768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.795768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.188601 (E_RNA) where: Base-Base interactions energy: -739.094 where: short stacking energy: -333.812 Base-Backbone interact. energy: -0.726 local terms energy: -347.367859 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -71.416 flat angles C4'-P-C4' energy: -71.507 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -99.873 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1080.481950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.481950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.426790 (E_RNA) where: Base-Base interactions energy: -738.954 where: short stacking energy: -353.040 Base-Backbone interact. energy: -1.226 local terms energy: -341.246315 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -62.271 flat angles C4'-P-C4' energy: -72.440 flat angles P-C4'-P energy: -51.366 tors. eta vs tors. theta energy: -99.162 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1040.371602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.371602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.986894 (E_RNA) where: Base-Base interactions energy: -705.378 where: short stacking energy: -333.394 Base-Backbone interact. energy: -0.314 local terms energy: -335.294637 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -66.307 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1013.789568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.789568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.697183 (E_RNA) where: Base-Base interactions energy: -692.229 where: short stacking energy: -327.264 Base-Backbone interact. energy: 0.562 local terms energy: -323.030324 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -50.460 tors. eta vs tors. theta energy: -93.082 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -999.008050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.008050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.796527 (E_RNA) where: Base-Base interactions energy: -691.469 where: short stacking energy: -325.376 Base-Backbone interact. energy: -1.198 local terms energy: -307.128806 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -63.492 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -97.310 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -947.990754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.990754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.472551 (E_RNA) where: Base-Base interactions energy: -654.392 where: short stacking energy: -296.408 Base-Backbone interact. energy: -1.526 local terms energy: -292.554476 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -84.168 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -910.439948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.439948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.738231 (E_RNA) where: Base-Base interactions energy: -621.727 where: short stacking energy: -280.377 Base-Backbone interact. energy: -0.612 local terms energy: -288.399039 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -77.085 Dist. restrs. and SS energy: 0.298 (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: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -872.930660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.930660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.809897 (E_RNA) where: Base-Base interactions energy: -617.510 where: short stacking energy: -256.798 Base-Backbone interact. energy: 0.603 local terms energy: -256.903325 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -69.539 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -790.107453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.107453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.317391 (E_RNA) where: Base-Base interactions energy: -533.250 where: short stacking energy: -230.378 Base-Backbone interact. energy: -1.672 local terms energy: -260.395576 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -61.911 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1137.450605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.450605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.803844 (E_RNA) where: Base-Base interactions energy: -773.931 where: short stacking energy: -363.198 Base-Backbone interact. energy: -0.340 local terms energy: -363.532455 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -75.944 flat angles P-C4'-P energy: -54.471 tors. eta vs tors. theta energy: -112.224 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1097.276343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.276343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.621659 (E_RNA) where: Base-Base interactions energy: -767.847 where: short stacking energy: -360.286 Base-Backbone interact. energy: 0.590 local terms energy: -330.364899 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -50.923 tors. eta vs tors. theta energy: -104.914 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1102.868941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.868941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.989254 (E_RNA) where: Base-Base interactions energy: -747.729 where: short stacking energy: -342.162 Base-Backbone interact. energy: -1.646 local terms energy: -353.613875 where: bonds (distance) C4'-P energy: -59.039 bonds (distance) P-C4' energy: -73.094 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -55.664 tors. eta vs tors. theta energy: -97.824 Dist. restrs. and SS energy: 0.120 (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: 110 Temperature: 1.050000 Total energy: -1063.914450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.914450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.335002 (E_RNA) where: Base-Base interactions energy: -707.526 where: short stacking energy: -331.262 Base-Backbone interact. energy: -0.426 local terms energy: -356.383317 where: bonds (distance) C4'-P energy: -71.947 bonds (distance) P-C4' energy: -63.355 flat angles C4'-P-C4' energy: -72.020 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -96.992 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1029.469614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.469614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.731647 (E_RNA) where: Base-Base interactions energy: -694.801 where: short stacking energy: -316.086 Base-Backbone interact. energy: -1.245 local terms energy: -333.685368 where: bonds (distance) C4'-P energy: -59.458 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -67.834 flat angles P-C4'-P energy: -52.548 tors. eta vs tors. theta energy: -98.700 Dist. restrs. and SS energy: 0.262 (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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -991.016652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.016652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.771181 (E_RNA) where: Base-Base interactions energy: -682.690 where: short stacking energy: -293.225 Base-Backbone interact. energy: 2.811 local terms energy: -311.891534 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -61.418 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -84.058 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -958.421478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.421478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.268508 (E_RNA) where: Base-Base interactions energy: -658.333 where: short stacking energy: -298.163 Base-Backbone interact. energy: -0.291 local terms energy: -300.644722 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -63.570 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -79.731 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -914.795539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.795539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.418892 (E_RNA) where: Base-Base interactions energy: -632.474 where: short stacking energy: -264.588 Base-Backbone interact. energy: -0.259 local terms energy: -282.686336 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -64.897 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -75.560 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -909.334924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.334924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.868915 (E_RNA) where: Base-Base interactions energy: -621.287 where: short stacking energy: -266.574 Base-Backbone interact. energy: 2.076 local terms energy: -292.657378 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -66.553 flat angles C4'-P-C4' energy: -60.822 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -77.381 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -744.912459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.912459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.291198 (E_RNA) where: Base-Base interactions energy: -505.310 where: short stacking energy: -223.608 Base-Backbone interact. energy: -0.929 local terms energy: -243.051838 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -58.107 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1133.731956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.731956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.873747 (E_RNA) where: Base-Base interactions energy: -773.728 where: short stacking energy: -358.820 Base-Backbone interact. energy: -0.472 local terms energy: -359.674121 where: bonds (distance) C4'-P energy: -65.483 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -56.608 tors. eta vs tors. theta energy: -104.262 Dist. restrs. and SS energy: 0.142 (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: 111 Temperature: 0.950000 Total energy: -1110.487451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.487451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.061172 (E_RNA) where: Base-Base interactions energy: -756.105 where: short stacking energy: -360.813 Base-Backbone interact. energy: -2.999 local terms energy: -351.957774 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -73.174 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -102.491 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1097.655891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.655891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.158322 (E_RNA) where: Base-Base interactions energy: -740.169 where: short stacking energy: -335.420 Base-Backbone interact. energy: -1.503 local terms energy: -356.486121 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -72.501 flat angles C4'-P-C4' energy: -77.894 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -102.117 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1047.214354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.214354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.109456 (E_RNA) where: Base-Base interactions energy: -714.064 where: short stacking energy: -330.506 Base-Backbone interact. energy: -1.419 local terms energy: -332.626191 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -74.501 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -96.258 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1025.484911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.484911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.770150 (E_RNA) where: Base-Base interactions energy: -686.039 where: short stacking energy: -309.998 Base-Backbone interact. energy: -0.799 local terms energy: -338.931807 where: bonds (distance) C4'-P energy: -68.479 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -69.168 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -95.907 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -993.407308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.407308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.877046 (E_RNA) where: Base-Base interactions energy: -679.733 where: short stacking energy: -314.877 Base-Backbone interact. energy: -0.972 local terms energy: -313.172192 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -72.227 flat angles P-C4'-P energy: -49.507 tors. eta vs tors. theta energy: -81.985 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -985.812461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.812461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.062917 (E_RNA) where: Base-Base interactions energy: -683.176 where: short stacking energy: -315.302 Base-Backbone interact. energy: -1.457 local terms energy: -302.430269 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -89.498 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -959.047818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.047818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.042371 (E_RNA) where: Base-Base interactions energy: -652.064 where: short stacking energy: -282.405 Base-Backbone interact. energy: -0.874 local terms energy: -307.104412 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -83.518 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -885.836213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.836213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.736999 (E_RNA) where: Base-Base interactions energy: -617.140 where: short stacking energy: -265.048 Base-Backbone interact. energy: 0.614 local terms energy: -270.211013 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -62.029 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -816.369642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.369642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.376840 (E_RNA) where: Base-Base interactions energy: -554.931 where: short stacking energy: -246.644 Base-Backbone interact. energy: 5.084 local terms energy: -268.529728 where: bonds (distance) C4'-P energy: -59.406 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -69.518 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: 112 Temperature: 0.900000 Total energy: -1138.776709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.776709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.919160 (E_RNA) where: Base-Base interactions energy: -774.841 where: short stacking energy: -370.016 Base-Backbone interact. energy: -0.157 local terms energy: -363.921052 where: bonds (distance) C4'-P energy: -68.103 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -55.899 tors. eta vs tors. theta energy: -105.232 Dist. restrs. and SS energy: 0.142 (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: 112 Temperature: 0.950000 Total energy: -1109.640081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.640081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.068202 (E_RNA) where: Base-Base interactions energy: -756.293 where: short stacking energy: -367.061 Base-Backbone interact. energy: -0.103 local terms energy: -353.672465 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -64.889 flat angles P-C4'-P energy: -56.938 tors. eta vs tors. theta energy: -108.126 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1102.329303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.329303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.582429 (E_RNA) where: Base-Base interactions energy: -748.593 where: short stacking energy: -350.059 Base-Backbone interact. energy: 3.792 local terms energy: -357.781982 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -68.615 flat angles C4'-P-C4' energy: -71.995 flat angles P-C4'-P energy: -52.351 tors. eta vs tors. theta energy: -102.277 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1091.972744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.972744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.426919 (E_RNA) where: Base-Base interactions energy: -745.499 where: short stacking energy: -342.223 Base-Backbone interact. energy: 4.012 local terms energy: -350.939717 where: bonds (distance) C4'-P energy: -63.568 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -74.321 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -106.419 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1022.464617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.464617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.900381 (E_RNA) where: Base-Base interactions energy: -706.042 where: short stacking energy: -304.063 Base-Backbone interact. energy: 6.185 local terms energy: -323.044067 where: bonds (distance) C4'-P energy: -63.886 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -71.497 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -80.921 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1023.232847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.232847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.713749 (E_RNA) where: Base-Base interactions energy: -700.757 where: short stacking energy: -329.744 Base-Backbone interact. energy: 0.158 local terms energy: -323.114743 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -70.352 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -99.273 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -977.782719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.782719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.632738 (E_RNA) where: Base-Base interactions energy: -670.299 where: short stacking energy: -295.560 Base-Backbone interact. energy: 0.694 local terms energy: -309.026918 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -69.719 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -87.964 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -928.454637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.454637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.205923 (E_RNA) where: Base-Base interactions energy: -631.044 where: short stacking energy: -269.175 Base-Backbone interact. energy: -0.740 local terms energy: -297.421827 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -67.840 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -898.255134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.255134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.416367 (E_RNA) where: Base-Base interactions energy: -616.134 where: short stacking energy: -276.622 Base-Backbone interact. energy: -0.685 local terms energy: -282.597165 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -81.200 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -802.836935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.836935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.169685 (E_RNA) where: Base-Base interactions energy: -549.615 where: short stacking energy: -248.389 Base-Backbone interact. energy: -0.732 local terms energy: -256.823071 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -62.441 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: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1136.986663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.986663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.194748 (E_RNA) where: Base-Base interactions energy: -768.776 where: short stacking energy: -351.896 Base-Backbone interact. energy: -1.280 local terms energy: -367.138867 where: bonds (distance) C4'-P energy: -70.061 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -74.448 flat angles P-C4'-P energy: -53.694 tors. eta vs tors. theta energy: -106.315 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1123.526586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.526586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.243223 (E_RNA) where: Base-Base interactions energy: -769.273 where: short stacking energy: -364.033 Base-Backbone interact. energy: 6.289 local terms energy: -361.259499 where: bonds (distance) C4'-P energy: -63.374 bonds (distance) P-C4' energy: -67.581 flat angles C4'-P-C4' energy: -74.069 flat angles P-C4'-P energy: -52.443 tors. eta vs tors. theta energy: -103.793 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1091.714183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.714183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.187466 (E_RNA) where: Base-Base interactions energy: -743.613 where: short stacking energy: -356.334 Base-Backbone interact. energy: 0.313 local terms energy: -348.887110 where: bonds (distance) C4'-P energy: -62.921 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -69.691 flat angles P-C4'-P energy: -56.502 tors. eta vs tors. theta energy: -100.661 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1068.097493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.097493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.428069 (E_RNA) where: Base-Base interactions energy: -736.701 where: short stacking energy: -326.961 Base-Backbone interact. energy: -0.475 local terms energy: -331.252153 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -63.811 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -98.208 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1036.746800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.746800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.595177 (E_RNA) where: Base-Base interactions energy: -719.159 where: short stacking energy: -308.876 Base-Backbone interact. energy: -2.166 local terms energy: -316.270003 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -95.313 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -991.876247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.876247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.294660 (E_RNA) where: Base-Base interactions energy: -690.415 where: short stacking energy: -304.689 Base-Backbone interact. energy: 1.228 local terms energy: -303.107753 where: bonds (distance) C4'-P energy: -59.873 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -87.499 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -985.906339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.906339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.484668 (E_RNA) where: Base-Base interactions energy: -695.529 where: short stacking energy: -322.241 Base-Backbone interact. energy: -0.499 local terms energy: -290.455936 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -92.566 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -907.944554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.944554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.952064 (E_RNA) where: Base-Base interactions energy: -634.491 where: short stacking energy: -267.117 Base-Backbone interact. energy: 0.680 local terms energy: -275.141767 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -73.433 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -869.195710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.195710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.125248 (E_RNA) where: Base-Base interactions energy: -604.481 where: short stacking energy: -256.033 Base-Backbone interact. energy: 2.969 local terms energy: -269.613315 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -69.308 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -805.499600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.499600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.209136 (E_RNA) where: Base-Base interactions energy: -557.520 where: short stacking energy: -250.059 Base-Backbone interact. energy: -0.548 local terms energy: -249.140837 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: 1.710 (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: 114 Temperature: 0.900000 Total energy: -1133.664696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.664696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.020609 (E_RNA) where: Base-Base interactions energy: -771.571 where: short stacking energy: -362.471 Base-Backbone interact. energy: 0.335 local terms energy: -362.784082 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -58.819 flat angles C4'-P-C4' energy: -76.314 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -110.232 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1111.760860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.760860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.187873 (E_RNA) where: Base-Base interactions energy: -752.434 where: short stacking energy: -357.443 Base-Backbone interact. energy: -0.486 local terms energy: -359.268581 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -107.646 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1075.387256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.387256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.755929 (E_RNA) where: Base-Base interactions energy: -737.680 where: short stacking energy: -340.077 Base-Backbone interact. energy: -0.403 local terms energy: -337.672794 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -47.332 tors. eta vs tors. theta energy: -95.823 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1062.774688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.774688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.822637 (E_RNA) where: Base-Base interactions energy: -737.364 where: short stacking energy: -341.955 Base-Backbone interact. energy: -0.288 local terms energy: -325.171181 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -70.269 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -95.940 Dist. restrs. and SS energy: 0.048 (S_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: 114 Temperature: 1.100000 Total energy: -1040.240989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.240989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.949077 (E_RNA) where: Base-Base interactions energy: -733.528 where: short stacking energy: -327.096 Base-Backbone interact. energy: -0.846 local terms energy: -306.575222 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -69.335 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -85.663 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1012.842315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.842315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.000121 (E_RNA) where: Base-Base interactions energy: -679.071 where: short stacking energy: -311.673 Base-Backbone interact. energy: 0.964 local terms energy: -335.893456 where: bonds (distance) C4'-P energy: -60.980 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -70.629 flat angles P-C4'-P energy: -54.353 tors. eta vs tors. theta energy: -93.135 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -970.951465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.951465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.976073 (E_RNA) where: Base-Base interactions energy: -672.368 where: short stacking energy: -307.760 Base-Backbone interact. energy: -0.424 local terms energy: -301.183470 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -91.643 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -919.124063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.124063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.570355 (E_RNA) where: Base-Base interactions energy: -629.419 where: short stacking energy: -278.439 Base-Backbone interact. energy: 0.693 local terms energy: -290.844103 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -81.153 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -867.082238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.082238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.564204 (E_RNA) where: Base-Base interactions energy: -602.682 where: short stacking energy: -261.224 Base-Backbone interact. energy: -0.637 local terms energy: -264.244384 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -64.193 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -823.266488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.266488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.746821 (E_RNA) where: Base-Base interactions energy: -553.246 where: short stacking energy: -234.234 Base-Backbone interact. energy: 0.336 local terms energy: -272.837066 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1131.550864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.550864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.905108 (E_RNA) where: Base-Base interactions energy: -762.015 where: short stacking energy: -364.681 Base-Backbone interact. energy: -0.055 local terms energy: -369.835100 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -78.892 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -105.714 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1106.775588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.775588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.200321 (E_RNA) where: Base-Base interactions energy: -765.430 where: short stacking energy: -335.064 Base-Backbone interact. energy: 0.238 local terms energy: -342.008340 where: bonds (distance) C4'-P energy: -63.557 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -94.439 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1123.711416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.711416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.976855 (E_RNA) where: Base-Base interactions energy: -786.653 where: short stacking energy: -370.599 Base-Backbone interact. energy: -0.477 local terms energy: -336.847023 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -69.519 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -102.078 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1073.429140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.429140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.137055 (E_RNA) where: Base-Base interactions energy: -739.362 where: short stacking energy: -341.122 Base-Backbone interact. energy: -0.659 local terms energy: -334.115979 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -65.549 flat angles P-C4'-P energy: -49.165 tors. eta vs tors. theta energy: -102.954 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1033.159655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.159655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.073005 (E_RNA) where: Base-Base interactions energy: -705.799 where: short stacking energy: -308.899 Base-Backbone interact. energy: -0.125 local terms energy: -328.148529 where: bonds (distance) C4'-P energy: -59.128 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -73.612 flat angles P-C4'-P energy: -46.762 tors. eta vs tors. theta energy: -89.254 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -987.335762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.335762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.282237 (E_RNA) where: Base-Base interactions energy: -685.944 where: short stacking energy: -298.947 Base-Backbone interact. energy: -0.722 local terms energy: -302.616244 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -991.527414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.527414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.060735 (E_RNA) where: Base-Base interactions energy: -683.021 where: short stacking energy: -313.638 Base-Backbone interact. energy: 0.280 local terms energy: -309.319497 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -65.536 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -91.408 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -909.589938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.589938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.253771 (E_RNA) where: Base-Base interactions energy: -636.734 where: short stacking energy: -271.860 Base-Backbone interact. energy: -0.147 local terms energy: -274.373642 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -72.628 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: 115 Temperature: 1.300000 Total energy: -866.120439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.120439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.584183 (E_RNA) where: Base-Base interactions energy: -601.425 where: short stacking energy: -259.972 Base-Backbone interact. energy: 0.309 local terms energy: -266.467825 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -60.774 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -781.026950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.026950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.278129 (E_RNA) where: Base-Base interactions energy: -540.740 where: short stacking energy: -228.761 Base-Backbone interact. energy: 4.509 local terms energy: -249.046980 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -63.674 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1126.466519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.466519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.800651 (E_RNA) where: Base-Base interactions energy: -771.326 where: short stacking energy: -364.538 Base-Backbone interact. energy: -0.673 local terms energy: -354.802548 where: bonds (distance) C4'-P energy: -65.395 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -106.590 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1100.388909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.388909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.109717 (E_RNA) where: Base-Base interactions energy: -749.605 where: short stacking energy: -360.571 Base-Backbone interact. energy: -0.329 local terms energy: -351.176175 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -74.117 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -103.230 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1089.504120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.504120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.956559 (E_RNA) where: Base-Base interactions energy: -756.573 where: short stacking energy: -349.753 Base-Backbone interact. energy: 0.086 local terms energy: -333.469594 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -67.528 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -108.027 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1056.198442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.198442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.446650 (E_RNA) where: Base-Base interactions energy: -728.040 where: short stacking energy: -341.356 Base-Backbone interact. energy: 1.330 local terms energy: -330.736092 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -80.692 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -95.535 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1020.389792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.389792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.067411 (E_RNA) where: Base-Base interactions energy: -720.992 where: short stacking energy: -326.124 Base-Backbone interact. energy: -0.273 local terms energy: -299.803079 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -77.010 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -988.041664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.041664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.173949 (E_RNA) where: Base-Base interactions energy: -657.727 where: short stacking energy: -303.267 Base-Backbone interact. energy: -0.446 local terms energy: -333.000637 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -62.693 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -95.049 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -946.889446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.889446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.922272 (E_RNA) where: Base-Base interactions energy: -639.578 where: short stacking energy: -285.906 Base-Backbone interact. energy: -0.842 local terms energy: -307.502496 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -65.105 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -83.750 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -900.011041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.011041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.285034 (E_RNA) where: Base-Base interactions energy: -618.157 where: short stacking energy: -277.652 Base-Backbone interact. energy: -0.959 local terms energy: -282.168397 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -64.901 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -71.121 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -880.954497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.954497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.938649 (E_RNA) where: Base-Base interactions energy: -607.033 where: short stacking energy: -273.886 Base-Backbone interact. energy: -0.560 local terms energy: -274.345853 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -75.410 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -797.936358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.936358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.669212 (E_RNA) where: Base-Base interactions energy: -564.908 where: short stacking energy: -252.673 Base-Backbone interact. energy: -2.107 local terms energy: -232.654909 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1129.437581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.437581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.565883 (E_RNA) where: Base-Base interactions energy: -760.970 where: short stacking energy: -352.463 Base-Backbone interact. energy: -1.107 local terms energy: -367.488860 where: bonds (distance) C4'-P energy: -72.497 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -72.349 flat angles P-C4'-P energy: -55.265 tors. eta vs tors. theta energy: -98.992 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1105.423733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.423733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.926202 (E_RNA) where: Base-Base interactions energy: -747.213 where: short stacking energy: -355.383 Base-Backbone interact. energy: 0.725 local terms energy: -359.437893 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -73.043 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -58.685 tors. eta vs tors. theta energy: -102.151 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1110.292550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.292550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.983947 (E_RNA) where: Base-Base interactions energy: -748.724 where: short stacking energy: -357.962 Base-Backbone interact. energy: -0.271 local terms energy: -361.988922 where: bonds (distance) C4'-P energy: -65.582 bonds (distance) P-C4' energy: -69.315 flat angles C4'-P-C4' energy: -73.057 flat angles P-C4'-P energy: -48.117 tors. eta vs tors. theta energy: -105.918 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1053.087351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.087351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.525338 (E_RNA) where: Base-Base interactions energy: -718.962 where: short stacking energy: -320.446 Base-Backbone interact. energy: 0.197 local terms energy: -334.760450 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -68.536 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -45.731 tors. eta vs tors. theta energy: -91.094 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1048.593537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.593537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.196199 (E_RNA) where: Base-Base interactions energy: -725.131 where: short stacking energy: -325.680 Base-Backbone interact. energy: 3.731 local terms energy: -327.795442 where: bonds (distance) C4'-P energy: -61.635 bonds (distance) P-C4' energy: -64.446 flat angles C4'-P-C4' energy: -66.716 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -89.166 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -982.185973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.185973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.985275 (E_RNA) where: Base-Base interactions energy: -657.876 where: short stacking energy: -288.674 Base-Backbone interact. energy: -0.821 local terms energy: -324.288246 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -63.822 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -86.375 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -964.912691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.912691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.544519 (E_RNA) where: Base-Base interactions energy: -674.373 where: short stacking energy: -295.391 Base-Backbone interact. energy: -0.233 local terms energy: -292.937845 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -84.508 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -932.460912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.460912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.475612 (E_RNA) where: Base-Base interactions energy: -643.741 where: short stacking energy: -281.944 Base-Backbone interact. energy: -0.612 local terms energy: -289.122064 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -78.595 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: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -875.853118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.853118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.452539 (E_RNA) where: Base-Base interactions energy: -591.874 where: short stacking energy: -249.198 Base-Backbone interact. energy: -0.739 local terms energy: -283.838914 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -73.076 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -765.755185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.755185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.852363 (E_RNA) where: Base-Base interactions energy: -548.885 where: short stacking energy: -219.657 Base-Backbone interact. energy: -1.526 local terms energy: -216.441173 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1142.552542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.552542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.127879 (E_RNA) where: Base-Base interactions energy: -779.741 where: short stacking energy: -369.481 Base-Backbone interact. energy: -0.094 local terms energy: -363.292639 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -69.343 flat angles C4'-P-C4' energy: -76.831 flat angles P-C4'-P energy: -59.368 tors. eta vs tors. theta energy: -104.893 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1094.873951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.873951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.952407 (E_RNA) where: Base-Base interactions energy: -757.707 where: short stacking energy: -357.309 Base-Backbone interact. energy: -0.369 local terms energy: -336.876156 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -63.323 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -50.210 tors. eta vs tors. theta energy: -97.440 Dist. restrs. and SS energy: 0.078 (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: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1098.870795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.870795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.592948 (E_RNA) where: Base-Base interactions energy: -770.424 where: short stacking energy: -360.482 Base-Backbone interact. energy: -0.944 local terms energy: -328.224691 where: bonds (distance) C4'-P energy: -61.245 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -99.715 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1056.148178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.148178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.638896 (E_RNA) where: Base-Base interactions energy: -727.598 where: short stacking energy: -347.495 Base-Backbone interact. energy: -1.623 local terms energy: -327.417892 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -103.722 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1028.016930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.016930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.405019 (E_RNA) where: Base-Base interactions energy: -708.542 where: short stacking energy: -305.941 Base-Backbone interact. energy: -1.242 local terms energy: -318.620755 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -74.484 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -92.440 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -999.839559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.839559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.695608 (E_RNA) where: Base-Base interactions energy: -684.846 where: short stacking energy: -307.353 Base-Backbone interact. energy: -0.301 local terms energy: -316.548802 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -91.789 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -989.911847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.911847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.761105 (E_RNA) where: Base-Base interactions energy: -675.853 where: short stacking energy: -300.416 Base-Backbone interact. energy: 0.201 local terms energy: -316.109339 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -65.463 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -93.477 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -927.711080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.711080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.110885 (E_RNA) where: Base-Base interactions energy: -629.498 where: short stacking energy: -282.826 Base-Backbone interact. energy: 0.287 local terms energy: -298.899714 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -49.316 tors. eta vs tors. theta energy: -87.887 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -879.095195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.095195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.533752 (E_RNA) where: Base-Base interactions energy: -600.452 where: short stacking energy: -269.451 Base-Backbone interact. energy: 0.418 local terms energy: -280.499645 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -77.753 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -816.570724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.570724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.165035 (E_RNA) where: Base-Base interactions energy: -567.522 where: short stacking energy: -241.563 Base-Backbone interact. energy: -1.436 local terms energy: -249.207073 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -58.110 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1138.977977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.977977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.451118 (E_RNA) where: Base-Base interactions energy: -766.964 where: short stacking energy: -371.794 Base-Backbone interact. energy: -0.023 local terms energy: -372.464473 where: bonds (distance) C4'-P energy: -73.590 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -78.875 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -103.886 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1125.889796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.889796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.459764 (E_RNA) where: Base-Base interactions energy: -774.014 where: short stacking energy: -360.594 Base-Backbone interact. energy: -0.451 local terms energy: -351.994332 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -74.811 flat angles P-C4'-P energy: -51.780 tors. eta vs tors. theta energy: -105.183 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1083.435484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.435484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.921779 (E_RNA) where: Base-Base interactions energy: -742.184 where: short stacking energy: -333.143 Base-Backbone interact. energy: -1.709 local terms energy: -340.028702 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -68.580 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -101.396 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1052.266170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.266170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.819797 (E_RNA) where: Base-Base interactions energy: -723.738 where: short stacking energy: -344.856 Base-Backbone interact. energy: -0.165 local terms energy: -328.916166 where: bonds (distance) C4'-P energy: -58.126 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -95.949 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1015.125848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.125848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.782410 (E_RNA) where: Base-Base interactions energy: -698.783 where: short stacking energy: -318.666 Base-Backbone interact. energy: 1.946 local terms energy: -318.945120 where: bonds (distance) C4'-P energy: -64.938 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -69.529 flat angles P-C4'-P energy: -45.821 tors. eta vs tors. theta energy: -82.064 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -978.658665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.658665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.969495 (E_RNA) where: Base-Base interactions energy: -683.564 where: short stacking energy: -309.917 Base-Backbone interact. energy: -0.207 local terms energy: -295.198783 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -90.097 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -951.652095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.652095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.676701 (E_RNA) where: Base-Base interactions energy: -660.446 where: short stacking energy: -293.144 Base-Backbone interact. energy: -0.962 local terms energy: -292.268635 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -87.940 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -917.328361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.328361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.760212 (E_RNA) where: Base-Base interactions energy: -638.880 where: short stacking energy: -294.088 Base-Backbone interact. energy: 2.017 local terms energy: -281.897883 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -898.208118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.208118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.060982 (E_RNA) where: Base-Base interactions energy: -621.911 where: short stacking energy: -265.191 Base-Backbone interact. energy: -1.799 local terms energy: -275.351152 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -79.559 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -783.442700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.442700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.226387 (E_RNA) where: Base-Base interactions energy: -535.669 where: short stacking energy: -242.451 Base-Backbone interact. energy: 4.331 local terms energy: -259.888560 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -61.440 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1138.798367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.798367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.155544 (E_RNA) where: Base-Base interactions energy: -769.800 where: short stacking energy: -370.275 Base-Backbone interact. energy: -0.395 local terms energy: -368.960499 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -68.887 flat angles C4'-P-C4' energy: -74.437 flat angles P-C4'-P energy: -50.694 tors. eta vs tors. theta energy: -113.658 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1100.857708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.857708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.251084 (E_RNA) where: Base-Base interactions energy: -748.042 where: short stacking energy: -339.629 Base-Backbone interact. energy: -0.745 local terms energy: -352.463941 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -77.874 flat angles P-C4'-P energy: -49.965 tors. eta vs tors. theta energy: -101.748 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1086.219000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.219000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.735463 (E_RNA) where: Base-Base interactions energy: -745.192 where: short stacking energy: -340.869 Base-Backbone interact. energy: -1.200 local terms energy: -340.343890 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -62.742 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -52.275 tors. eta vs tors. theta energy: -98.427 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1071.779625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.779625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.010003 (E_RNA) where: Base-Base interactions energy: -745.097 where: short stacking energy: -333.248 Base-Backbone interact. energy: 0.186 local terms energy: -327.098961 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -68.024 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -90.736 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1009.908878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.908878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.175094 (E_RNA) where: Base-Base interactions energy: -695.712 where: short stacking energy: -306.129 Base-Backbone interact. energy: -0.459 local terms energy: -314.003823 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -62.549 flat angles C4'-P-C4' energy: -63.861 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -90.361 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -992.927454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.927454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.731723 (E_RNA) where: Base-Base interactions energy: -688.041 where: short stacking energy: -310.438 Base-Backbone interact. energy: 1.650 local terms energy: -307.340809 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -90.181 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -925.445904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.445904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.994579 (E_RNA) where: Base-Base interactions energy: -644.379 where: short stacking energy: -300.928 Base-Backbone interact. energy: 0.871 local terms energy: -282.486172 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -83.893 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -933.035003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.035003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.010902 (E_RNA) where: Base-Base interactions energy: -656.569 where: short stacking energy: -290.496 Base-Backbone interact. energy: 0.152 local terms energy: -278.594235 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -66.179 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -85.864 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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -899.418444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.418444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.660582 (E_RNA) where: Base-Base interactions energy: -614.261 where: short stacking energy: -288.573 Base-Backbone interact. energy: 1.130 local terms energy: -287.529078 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -87.715 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -801.171250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.171250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.529982 (E_RNA) where: Base-Base interactions energy: -559.019 where: short stacking energy: -217.225 Base-Backbone interact. energy: 0.397 local terms energy: -243.907561 where: bonds (distance) C4'-P energy: -58.709 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -57.763 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1121.415077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.415077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.956516 (E_RNA) where: Base-Base interactions energy: -767.002 where: short stacking energy: -362.972 Base-Backbone interact. energy: 0.391 local terms energy: -355.345606 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -73.954 flat angles P-C4'-P energy: -55.540 tors. eta vs tors. theta energy: -105.765 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1104.412164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.412164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.796388 (E_RNA) where: Base-Base interactions energy: -749.463 where: short stacking energy: -337.279 Base-Backbone interact. energy: -0.422 local terms energy: -354.911319 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -66.902 flat angles C4'-P-C4' energy: -73.644 flat angles P-C4'-P energy: -51.476 tors. eta vs tors. theta energy: -102.476 Dist. restrs. and SS energy: 0.384 (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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1090.119959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.119959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.106267 (E_RNA) where: Base-Base interactions energy: -748.161 where: short stacking energy: -344.308 Base-Backbone interact. energy: -0.471 local terms energy: -342.473907 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -54.560 tors. eta vs tors. theta energy: -101.493 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: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1051.925864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.925864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.507715 (E_RNA) where: Base-Base interactions energy: -723.398 where: short stacking energy: -326.421 Base-Backbone interact. energy: 0.217 local terms energy: -329.326652 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -69.544 flat angles P-C4'-P energy: -51.434 tors. eta vs tors. theta energy: -95.942 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1019.009147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.009147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.727224 (E_RNA) where: Base-Base interactions energy: -717.166 where: short stacking energy: -333.491 Base-Backbone interact. energy: 2.462 local terms energy: -305.023249 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -65.145 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -89.486 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -992.470312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.470312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.748098 (E_RNA) where: Base-Base interactions energy: -681.472 where: short stacking energy: -289.418 Base-Backbone interact. energy: -0.680 local terms energy: -310.596923 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -63.342 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -74.355 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -922.043952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.043952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.800419 (E_RNA) where: Base-Base interactions energy: -626.222 where: short stacking energy: -296.313 Base-Backbone interact. energy: 0.688 local terms energy: -297.266686 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -73.659 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -77.218 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -933.172079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.172079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.848185 (E_RNA) where: Base-Base interactions energy: -642.183 where: short stacking energy: -277.388 Base-Backbone interact. energy: -0.116 local terms energy: -291.549248 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -69.598 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -77.681 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -910.927234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.927234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.981690 (E_RNA) where: Base-Base interactions energy: -638.031 where: short stacking energy: -288.526 Base-Backbone interact. energy: -0.577 local terms energy: -273.374498 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -79.662 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -799.311937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.311937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.146782 (E_RNA) where: Base-Base interactions energy: -550.808 where: short stacking energy: -241.292 Base-Backbone interact. energy: 1.084 local terms energy: -254.422859 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1153.371739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.371739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.784580 (E_RNA) where: Base-Base interactions energy: -770.492 where: short stacking energy: -370.894 Base-Backbone interact. energy: -0.302 local terms energy: -382.990935 where: bonds (distance) C4'-P energy: -69.976 bonds (distance) P-C4' energy: -67.806 flat angles C4'-P-C4' energy: -82.479 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -109.159 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1120.941182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.941182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.333258 (E_RNA) where: Base-Base interactions energy: -758.540 where: short stacking energy: -354.476 Base-Backbone interact. energy: -0.826 local terms energy: -361.967644 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -71.488 flat angles C4'-P-C4' energy: -76.679 flat angles P-C4'-P energy: -52.177 tors. eta vs tors. theta energy: -100.816 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1067.457196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.457196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.113923 (E_RNA) where: Base-Base interactions energy: -725.804 where: short stacking energy: -335.530 Base-Backbone interact. energy: -0.324 local terms energy: -341.985200 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -72.886 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -92.756 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1062.040644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.040644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.601252 (E_RNA) where: Base-Base interactions energy: -733.868 where: short stacking energy: -337.456 Base-Backbone interact. energy: -1.623 local terms energy: -327.110317 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -47.727 tors. eta vs tors. theta energy: -101.222 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1022.235389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.235389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.825871 (E_RNA) where: Base-Base interactions energy: -689.454 where: short stacking energy: -325.900 Base-Backbone interact. energy: -0.314 local terms energy: -333.057677 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -75.585 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -95.740 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -989.584606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.584606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.938594 (E_RNA) where: Base-Base interactions energy: -700.954 where: short stacking energy: -296.140 Base-Backbone interact. energy: -0.547 local terms energy: -288.437502 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -68.825 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -75.543 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -911.666528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.666528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.795779 (E_RNA) where: Base-Base interactions energy: -632.765 where: short stacking energy: -276.083 Base-Backbone interact. energy: -0.521 local terms energy: -279.510544 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -76.434 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -948.671069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.671069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.528117 (E_RNA) where: Base-Base interactions energy: -649.933 where: short stacking energy: -293.718 Base-Backbone interact. energy: -1.765 local terms energy: -297.830126 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -67.198 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -80.664 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -931.162341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.162341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.577254 (E_RNA) where: Base-Base interactions energy: -642.277 where: short stacking energy: -272.958 Base-Backbone interact. energy: -0.796 local terms energy: -288.504265 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -69.284 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -77.274 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -806.097281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.097281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.729061 (E_RNA) where: Base-Base interactions energy: -555.480 where: short stacking energy: -226.762 Base-Backbone interact. energy: 0.345 local terms energy: -254.594263 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: 3.632 (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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1146.233962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.233962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.580013 (E_RNA) where: Base-Base interactions energy: -771.208 where: short stacking energy: -368.885 Base-Backbone interact. energy: -0.468 local terms energy: -374.903864 where: bonds (distance) C4'-P energy: -67.375 bonds (distance) P-C4' energy: -67.474 flat angles C4'-P-C4' energy: -75.573 flat angles P-C4'-P energy: -58.396 tors. eta vs tors. theta energy: -106.086 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1110.397202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.397202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.056205 (E_RNA) where: Base-Base interactions energy: -748.741 where: short stacking energy: -359.858 Base-Backbone interact. energy: -1.376 local terms energy: -360.938509 where: bonds (distance) C4'-P energy: -63.005 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -74.449 flat angles P-C4'-P energy: -51.294 tors. eta vs tors. theta energy: -105.494 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1098.664922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.664922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.038041 (E_RNA) where: Base-Base interactions energy: -747.973 where: short stacking energy: -343.706 Base-Backbone interact. energy: -0.663 local terms energy: -350.401796 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -64.286 flat angles C4'-P-C4' energy: -78.329 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -106.364 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1027.281609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.281609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.807196 (E_RNA) where: Base-Base interactions energy: -695.220 where: short stacking energy: -315.591 Base-Backbone interact. energy: -0.380 local terms energy: -332.207477 where: bonds (distance) C4'-P energy: -63.846 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -75.518 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -86.641 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1034.381218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.381218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.094872 (E_RNA) where: Base-Base interactions energy: -708.910 where: short stacking energy: -327.239 Base-Backbone interact. energy: -0.243 local terms energy: -325.941930 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -69.510 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -94.704 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: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -997.690599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.690599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.722478 (E_RNA) where: Base-Base interactions energy: -695.558 where: short stacking energy: -314.113 Base-Backbone interact. energy: -1.093 local terms energy: -302.071481 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -95.760 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -995.502906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.502906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.030712 (E_RNA) where: Base-Base interactions energy: -688.115 where: short stacking energy: -311.975 Base-Backbone interact. energy: -1.347 local terms energy: -306.569198 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -87.407 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -965.199071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.199071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.137707 (E_RNA) where: Base-Base interactions energy: -669.075 where: short stacking energy: -306.581 Base-Backbone interact. energy: 0.314 local terms energy: -298.376863 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -89.342 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -913.695130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.695130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.537766 (E_RNA) where: Base-Base interactions energy: -632.874 where: short stacking energy: -288.612 Base-Backbone interact. energy: -0.344 local terms energy: -281.318854 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -76.786 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -821.867550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.867550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.417534 (E_RNA) where: Base-Base interactions energy: -583.189 where: short stacking energy: -251.465 Base-Backbone interact. energy: -0.680 local terms energy: -238.548730 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -72.269 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1145.199397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.199397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.368929 (E_RNA) where: Base-Base interactions energy: -765.631 where: short stacking energy: -368.063 Base-Backbone interact. energy: -0.517 local terms energy: -379.221099 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -67.154 flat angles C4'-P-C4' energy: -79.067 flat angles P-C4'-P energy: -59.920 tors. eta vs tors. theta energy: -111.284 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1106.178781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.178781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.423964 (E_RNA) where: Base-Base interactions energy: -761.539 where: short stacking energy: -349.770 Base-Backbone interact. energy: 5.259 local terms energy: -350.144251 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -76.175 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -95.378 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1073.446164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.446164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.957526 (E_RNA) where: Base-Base interactions energy: -715.884 where: short stacking energy: -357.246 Base-Backbone interact. energy: -0.583 local terms energy: -357.490466 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -64.173 flat angles C4'-P-C4' energy: -80.079 flat angles P-C4'-P energy: -46.535 tors. eta vs tors. theta energy: -107.910 Dist. restrs. and SS energy: 0.511 (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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1037.091530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.091530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.336927 (E_RNA) where: Base-Base interactions energy: -695.996 where: short stacking energy: -316.407 Base-Backbone interact. energy: 0.686 local terms energy: -342.027103 where: bonds (distance) C4'-P energy: -67.985 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -92.078 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1034.452879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.452879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.025177 (E_RNA) where: Base-Base interactions energy: -707.358 where: short stacking energy: -320.179 Base-Backbone interact. energy: -0.314 local terms energy: -327.353167 where: bonds (distance) C4'-P energy: -59.957 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -67.437 flat angles P-C4'-P energy: -47.820 tors. eta vs tors. theta energy: -89.278 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1007.394620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.394620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.833382 (E_RNA) where: Base-Base interactions energy: -699.503 where: short stacking energy: -322.720 Base-Backbone interact. energy: -0.668 local terms energy: -307.662713 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -98.712 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -959.740231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.740231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.920327 (E_RNA) where: Base-Base interactions energy: -648.317 where: short stacking energy: -287.807 Base-Backbone interact. energy: -0.660 local terms energy: -311.942973 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -79.694 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -937.475798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.475798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.368031 (E_RNA) where: Base-Base interactions energy: -640.648 where: short stacking energy: -280.003 Base-Backbone interact. energy: 1.849 local terms energy: -299.569390 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -60.848 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -76.320 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -876.487975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.487975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.701713 (E_RNA) where: Base-Base interactions energy: -600.121 where: short stacking energy: -260.731 Base-Backbone interact. energy: -0.353 local terms energy: -277.227115 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -63.789 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -73.622 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -887.550104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.550104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.709426 (E_RNA) where: Base-Base interactions energy: -610.168 where: short stacking energy: -262.758 Base-Backbone interact. energy: -0.542 local terms energy: -279.999646 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -75.770 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: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1145.144459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.144459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.409501 (E_RNA) where: Base-Base interactions energy: -786.495 where: short stacking energy: -380.525 Base-Backbone interact. energy: -0.581 local terms energy: -358.332571 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -68.085 flat angles C4'-P-C4' energy: -73.416 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -112.966 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1118.348237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.348237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.854491 (E_RNA) where: Base-Base interactions energy: -773.700 where: short stacking energy: -361.209 Base-Backbone interact. energy: -0.208 local terms energy: -344.945849 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -73.345 flat angles P-C4'-P energy: -48.811 tors. eta vs tors. theta energy: -104.824 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1085.417013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.417013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.718709 (E_RNA) where: Base-Base interactions energy: -744.300 where: short stacking energy: -341.944 Base-Backbone interact. energy: -0.194 local terms energy: -341.224729 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -69.482 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -95.403 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1035.851348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.851348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.236747 (E_RNA) where: Base-Base interactions energy: -709.073 where: short stacking energy: -323.245 Base-Backbone interact. energy: -1.008 local terms energy: -326.156543 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -69.725 flat angles P-C4'-P energy: -51.521 tors. eta vs tors. theta energy: -89.573 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1031.180093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.180093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.205608 (E_RNA) where: Base-Base interactions energy: -707.718 where: short stacking energy: -328.397 Base-Backbone interact. energy: -1.019 local terms energy: -323.468104 where: bonds (distance) C4'-P energy: -61.330 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -68.387 flat angles P-C4'-P energy: -48.468 tors. eta vs tors. theta energy: -89.053 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: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -971.228155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.228155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.002089 (E_RNA) where: Base-Base interactions energy: -666.172 where: short stacking energy: -295.868 Base-Backbone interact. energy: -1.966 local terms energy: -304.864268 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -69.583 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -87.058 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -934.343789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.343789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.232351 (E_RNA) where: Base-Base interactions energy: -648.918 where: short stacking energy: -292.715 Base-Backbone interact. energy: -0.282 local terms energy: -286.032476 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -85.279 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: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -952.398778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.398778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.401689 (E_RNA) where: Base-Base interactions energy: -661.808 where: short stacking energy: -295.728 Base-Backbone interact. energy: 0.536 local terms energy: -292.128844 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -90.442 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -901.527291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.527291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.532708 (E_RNA) where: Base-Base interactions energy: -634.172 where: short stacking energy: -293.366 Base-Backbone interact. energy: 4.051 local terms energy: -272.412046 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -882.787044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.787044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.462917 (E_RNA) where: Base-Base interactions energy: -609.343 where: short stacking energy: -266.227 Base-Backbone interact. energy: -0.200 local terms energy: -275.920608 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -65.055 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -76.875 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1151.629579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.629579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.008693 (E_RNA) where: Base-Base interactions energy: -784.281 where: short stacking energy: -384.808 Base-Backbone interact. energy: -0.610 local terms energy: -367.117670 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -68.791 flat angles C4'-P-C4' energy: -75.079 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -110.480 Dist. restrs. and SS energy: 0.379 (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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1120.805118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.805118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.174801 (E_RNA) where: Base-Base interactions energy: -759.339 where: short stacking energy: -353.014 Base-Backbone interact. energy: 0.666 local terms energy: -362.502262 where: bonds (distance) C4'-P energy: -63.572 bonds (distance) P-C4' energy: -69.459 flat angles C4'-P-C4' energy: -75.877 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -108.413 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1068.945221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.945221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.835281 (E_RNA) where: Base-Base interactions energy: -724.088 where: short stacking energy: -318.327 Base-Backbone interact. energy: -0.273 local terms energy: -345.473962 where: bonds (distance) C4'-P energy: -63.221 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -73.931 flat angles P-C4'-P energy: -53.603 tors. eta vs tors. theta energy: -93.442 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1064.046732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.046732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.073713 (E_RNA) where: Base-Base interactions energy: -715.841 where: short stacking energy: -339.141 Base-Backbone interact. energy: -0.107 local terms energy: -349.126215 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -64.976 flat angles C4'-P-C4' energy: -77.633 flat angles P-C4'-P energy: -50.098 tors. eta vs tors. theta energy: -98.616 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1030.225804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.225804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.571147 (E_RNA) where: Base-Base interactions energy: -704.278 where: short stacking energy: -324.578 Base-Backbone interact. energy: 0.030 local terms energy: -326.323476 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -70.778 flat angles P-C4'-P energy: -48.638 tors. eta vs tors. theta energy: -93.215 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -990.768371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.768371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.103116 (E_RNA) where: Base-Base interactions energy: -696.333 where: short stacking energy: -287.949 Base-Backbone interact. energy: -0.887 local terms energy: -293.883484 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -81.372 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -969.958150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.958150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.382706 (E_RNA) where: Base-Base interactions energy: -653.239 where: short stacking energy: -286.688 Base-Backbone interact. energy: -0.896 local terms energy: -316.248132 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -89.876 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -926.994461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.994461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.357871 (E_RNA) where: Base-Base interactions energy: -622.350 where: short stacking energy: -258.225 Base-Backbone interact. energy: -0.130 local terms energy: -305.878753 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -50.671 tors. eta vs tors. theta energy: -76.789 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: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -925.283997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.283997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.868474 (E_RNA) where: Base-Base interactions energy: -638.917 where: short stacking energy: -290.683 Base-Backbone interact. energy: -0.426 local terms energy: -289.525574 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -65.380 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -84.496 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -861.811481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.811481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.248936 (E_RNA) where: Base-Base interactions energy: -598.348 where: short stacking energy: -268.161 Base-Backbone interact. energy: 3.932 local terms energy: -267.832163 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -78.802 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1143.511057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.511057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.797588 (E_RNA) where: Base-Base interactions energy: -784.057 where: short stacking energy: -374.065 Base-Backbone interact. energy: -0.951 local terms energy: -358.789772 where: bonds (distance) C4'-P energy: -62.274 bonds (distance) P-C4' energy: -64.542 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -107.062 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1108.236886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.236886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.473364 (E_RNA) where: Base-Base interactions energy: -751.589 where: short stacking energy: -344.573 Base-Backbone interact. energy: -0.533 local terms energy: -356.351678 where: bonds (distance) C4'-P energy: -64.561 bonds (distance) P-C4' energy: -65.722 flat angles C4'-P-C4' energy: -79.582 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -103.997 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1081.496687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.496687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.223501 (E_RNA) where: Base-Base interactions energy: -736.282 where: short stacking energy: -362.712 Base-Backbone interact. energy: -2.049 local terms energy: -343.891957 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -61.130 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -105.702 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1067.593436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.593436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.822895 (E_RNA) where: Base-Base interactions energy: -739.187 where: short stacking energy: -354.663 Base-Backbone interact. energy: -1.641 local terms energy: -326.994997 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -61.799 flat angles C4'-P-C4' energy: -64.904 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -96.878 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1002.348394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.348394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.482945 (E_RNA) where: Base-Base interactions energy: -695.280 where: short stacking energy: -324.994 Base-Backbone interact. energy: -0.183 local terms energy: -308.019584 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -95.764 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1007.686446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.686446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.234087 (E_RNA) where: Base-Base interactions energy: -700.874 where: short stacking energy: -295.022 Base-Backbone interact. energy: 7.631 local terms energy: -314.990208 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -65.669 flat angles P-C4'-P energy: -52.105 tors. eta vs tors. theta energy: -78.664 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -992.704319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.704319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.301446 (E_RNA) where: Base-Base interactions energy: -677.984 where: short stacking energy: -311.760 Base-Backbone interact. energy: -0.360 local terms energy: -314.957316 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -61.825 flat angles C4'-P-C4' energy: -70.608 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -83.709 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -962.738705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.738705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.171766 (E_RNA) where: Base-Base interactions energy: -645.457 where: short stacking energy: -287.275 Base-Backbone interact. energy: 0.053 local terms energy: -317.768409 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -68.519 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -50.942 tors. eta vs tors. theta energy: -76.956 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -847.116744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.116744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.752321 (E_RNA) where: Base-Base interactions energy: -578.888 where: short stacking energy: -256.574 Base-Backbone interact. energy: 0.746 local terms energy: -271.610651 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -66.836 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -866.776960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.776960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.103739 (E_RNA) where: Base-Base interactions energy: -596.369 where: short stacking energy: -256.520 Base-Backbone interact. energy: -0.203 local terms energy: -271.532427 where: bonds (distance) C4'-P energy: -57.843 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1144.237687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.237687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.373296 (E_RNA) where: Base-Base interactions energy: -790.167 where: short stacking energy: -374.193 Base-Backbone interact. energy: 2.663 local terms energy: -356.869138 where: bonds (distance) C4'-P energy: -60.975 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -51.003 tors. eta vs tors. theta energy: -106.250 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1110.665794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.665794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.146948 (E_RNA) where: Base-Base interactions energy: -747.211 where: short stacking energy: -355.737 Base-Backbone interact. energy: -2.275 local terms energy: -361.661684 where: bonds (distance) C4'-P energy: -71.769 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -49.552 tors. eta vs tors. theta energy: -107.692 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1094.170688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.170688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.355299 (E_RNA) where: Base-Base interactions energy: -744.638 where: short stacking energy: -346.557 Base-Backbone interact. energy: -0.751 local terms energy: -348.966143 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -76.536 flat angles P-C4'-P energy: -56.893 tors. eta vs tors. theta energy: -99.342 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1050.809261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.809261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.020114 (E_RNA) where: Base-Base interactions energy: -714.847 where: short stacking energy: -325.040 Base-Backbone interact. energy: -0.242 local terms energy: -335.931559 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -72.935 flat angles P-C4'-P energy: -48.073 tors. eta vs tors. theta energy: -95.939 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1012.716638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.716638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.590131 (E_RNA) where: Base-Base interactions energy: -698.550 where: short stacking energy: -306.279 Base-Backbone interact. energy: -0.404 local terms energy: -314.636654 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -68.189 flat angles C4'-P-C4' energy: -69.154 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -87.576 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1007.203152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.203152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.400705 (E_RNA) where: Base-Base interactions energy: -689.731 where: short stacking energy: -299.000 Base-Backbone interact. energy: -1.211 local terms energy: -317.459284 where: bonds (distance) C4'-P energy: -59.795 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -65.835 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -92.641 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -984.955863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.955863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.268471 (E_RNA) where: Base-Base interactions energy: -676.622 where: short stacking energy: -299.043 Base-Backbone interact. energy: -0.244 local terms energy: -308.403132 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -71.810 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -84.410 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -920.608494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.608494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.970038 (E_RNA) where: Base-Base interactions energy: -619.589 where: short stacking energy: -278.815 Base-Backbone interact. energy: -1.008 local terms energy: -300.373664 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -62.429 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -900.215968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.215968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.887817 (E_RNA) where: Base-Base interactions energy: -617.727 where: short stacking energy: -260.708 Base-Backbone interact. energy: -0.945 local terms energy: -282.215183 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -76.658 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -858.074967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.074967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.879101 (E_RNA) where: Base-Base interactions energy: -586.167 where: short stacking energy: -254.542 Base-Backbone interact. energy: 0.257 local terms energy: -274.968675 where: bonds (distance) C4'-P energy: -65.450 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -68.876 Dist. restrs. and SS energy: 2.804 (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: 129 Temperature: 0.900000 Total energy: -1129.989477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.989477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.225442 (E_RNA) where: Base-Base interactions energy: -772.655 where: short stacking energy: -374.134 Base-Backbone interact. energy: 0.200 local terms energy: -357.771008 where: bonds (distance) C4'-P energy: -65.488 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -71.647 flat angles P-C4'-P energy: -57.558 tors. eta vs tors. theta energy: -100.177 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1103.828739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.828739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.582132 (E_RNA) where: Base-Base interactions energy: -748.677 where: short stacking energy: -339.810 Base-Backbone interact. energy: -1.049 local terms energy: -354.855527 where: bonds (distance) C4'-P energy: -64.267 bonds (distance) P-C4' energy: -74.876 flat angles C4'-P-C4' energy: -65.139 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -98.631 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1080.692888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.692888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.979899 (E_RNA) where: Base-Base interactions energy: -736.510 where: short stacking energy: -341.481 Base-Backbone interact. energy: -0.806 local terms energy: -343.663399 where: bonds (distance) C4'-P energy: -61.654 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -56.498 tors. eta vs tors. theta energy: -104.834 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1054.314849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.314849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.585130 (E_RNA) where: Base-Base interactions energy: -717.153 where: short stacking energy: -332.378 Base-Backbone interact. energy: -0.903 local terms energy: -336.530048 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -92.754 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1002.993620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.993620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.575038 (E_RNA) where: Base-Base interactions energy: -693.368 where: short stacking energy: -317.264 Base-Backbone interact. energy: -1.059 local terms energy: -309.148211 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -68.184 flat angles P-C4'-P energy: -51.080 tors. eta vs tors. theta energy: -83.424 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -971.781531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.781531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.317599 (E_RNA) where: Base-Base interactions energy: -656.238 where: short stacking energy: -287.186 Base-Backbone interact. energy: 0.062 local terms energy: -317.141325 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -68.750 flat angles P-C4'-P energy: -49.024 tors. eta vs tors. theta energy: -90.933 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -976.757377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.757377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.269453 (E_RNA) where: Base-Base interactions energy: -673.760 where: short stacking energy: -296.227 Base-Backbone interact. energy: -0.885 local terms energy: -302.624424 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -64.612 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -930.132195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.132195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.295523 (E_RNA) where: Base-Base interactions energy: -625.675 where: short stacking energy: -292.312 Base-Backbone interact. energy: 0.736 local terms energy: -306.356387 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -66.812 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -82.369 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -869.001894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.001894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.614215 (E_RNA) where: Base-Base interactions energy: -603.643 where: short stacking energy: -260.803 Base-Backbone interact. energy: -0.509 local terms energy: -265.462367 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -82.036 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -856.353323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.353323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.399060 (E_RNA) where: Base-Base interactions energy: -597.238 where: short stacking energy: -253.405 Base-Backbone interact. energy: 0.588 local terms energy: -261.748624 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -71.532 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1124.454378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.454378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.937556 (E_RNA) where: Base-Base interactions energy: -778.985 where: short stacking energy: -367.316 Base-Backbone interact. energy: -0.520 local terms energy: -345.432757 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -70.578 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -106.747 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1104.046758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.046758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.097552 (E_RNA) where: Base-Base interactions energy: -759.021 where: short stacking energy: -338.304 Base-Backbone interact. energy: -1.431 local terms energy: -343.645554 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -72.568 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -100.204 Dist. restrs. and SS energy: 0.051 (S_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: -1080.454092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.454092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.574830 (E_RNA) where: Base-Base interactions energy: -727.594 where: short stacking energy: -350.957 Base-Backbone interact. energy: -0.734 local terms energy: -352.247149 where: bonds (distance) C4'-P energy: -66.649 bonds (distance) P-C4' energy: -63.431 flat angles C4'-P-C4' energy: -70.948 flat angles P-C4'-P energy: -49.289 tors. eta vs tors. theta energy: -101.931 Dist. restrs. and SS energy: 0.121 (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: 130 Temperature: 1.050000 Total energy: -1040.372041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.372041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.139124 (E_RNA) where: Base-Base interactions energy: -715.756 where: short stacking energy: -337.704 Base-Backbone interact. energy: -0.437 local terms energy: -324.946535 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -71.720 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -92.611 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1030.780146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.780146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.676782 (E_RNA) where: Base-Base interactions energy: -706.479 where: short stacking energy: -319.015 Base-Backbone interact. energy: -0.265 local terms energy: -324.932760 where: bonds (distance) C4'-P energy: -57.095 bonds (distance) P-C4' energy: -58.301 flat angles C4'-P-C4' energy: -67.136 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -100.350 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1018.775002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.775002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.340611 (E_RNA) where: Base-Base interactions energy: -712.257 where: short stacking energy: -333.262 Base-Backbone interact. energy: -0.709 local terms energy: -306.374712 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -64.074 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -83.414 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -948.681504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.681504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.993800 (E_RNA) where: Base-Base interactions energy: -642.415 where: short stacking energy: -305.977 Base-Backbone interact. energy: -3.041 local terms energy: -304.538707 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -69.560 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -93.605 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -933.067584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.067584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.931323 (E_RNA) where: Base-Base interactions energy: -639.907 where: short stacking energy: -275.891 Base-Backbone interact. energy: -0.629 local terms energy: -293.395866 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -63.045 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -80.311 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -882.936838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.936838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.401141 (E_RNA) where: Base-Base interactions energy: -616.876 where: short stacking energy: -262.751 Base-Backbone interact. energy: -0.590 local terms energy: -265.935589 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -73.861 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -848.265748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.265748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.633328 (E_RNA) where: Base-Base interactions energy: -584.906 where: short stacking energy: -257.261 Base-Backbone interact. energy: -0.613 local terms energy: -264.115147 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -73.949 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1141.033355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.033355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.365878 (E_RNA) where: Base-Base interactions energy: -777.378 where: short stacking energy: -378.396 Base-Backbone interact. energy: -0.859 local terms energy: -363.128666 where: bonds (distance) C4'-P energy: -64.902 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -70.098 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -103.323 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1126.592693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.592693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.013878 (E_RNA) where: Base-Base interactions energy: -774.803 where: short stacking energy: -371.301 Base-Backbone interact. energy: -0.349 local terms energy: -351.861653 where: bonds (distance) C4'-P energy: -70.381 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -72.297 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -104.651 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1073.145655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.145655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.502880 (E_RNA) where: Base-Base interactions energy: -734.345 where: short stacking energy: -343.313 Base-Backbone interact. energy: 1.223 local terms energy: -341.381151 where: bonds (distance) C4'-P energy: -63.719 bonds (distance) P-C4' energy: -64.942 flat angles C4'-P-C4' energy: -73.142 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -97.828 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1067.133215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.133215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.419925 (E_RNA) where: Base-Base interactions energy: -735.842 where: short stacking energy: -329.591 Base-Backbone interact. energy: -0.307 local terms energy: -331.270661 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -92.088 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1025.515095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.515095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.231890 (E_RNA) where: Base-Base interactions energy: -723.740 where: short stacking energy: -323.300 Base-Backbone interact. energy: -0.421 local terms energy: -302.070370 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -73.501 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -87.085 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -995.196570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.196570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.176769 (E_RNA) where: Base-Base interactions energy: -680.692 where: short stacking energy: -300.169 Base-Backbone interact. energy: -0.408 local terms energy: -315.076415 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -74.126 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -83.669 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -950.765714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.765714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.390974 (E_RNA) where: Base-Base interactions energy: -664.022 where: short stacking energy: -292.354 Base-Backbone interact. energy: 1.381 local terms energy: -288.750205 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -47.170 tors. eta vs tors. theta energy: -79.614 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -961.018891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.018891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.740739 (E_RNA) where: Base-Base interactions energy: -662.278 where: short stacking energy: -306.678 Base-Backbone interact. energy: -0.393 local terms energy: -299.069202 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -66.954 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -86.734 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -900.572730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.572730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.074260 (E_RNA) where: Base-Base interactions energy: -615.855 where: short stacking energy: -262.912 Base-Backbone interact. energy: -0.138 local terms energy: -286.080923 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -869.361429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.361429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.318988 (E_RNA) where: Base-Base interactions energy: -616.530 where: short stacking energy: -263.616 Base-Backbone interact. energy: -0.582 local terms energy: -253.207871 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1161.657699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.657699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.256930 (E_RNA) where: Base-Base interactions energy: -792.699 where: short stacking energy: -390.129 Base-Backbone interact. energy: -0.576 local terms energy: -368.981384 where: bonds (distance) C4'-P energy: -69.853 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -82.337 flat angles P-C4'-P energy: -49.974 tors. eta vs tors. theta energy: -108.679 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1138.393487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.393487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.170579 (E_RNA) where: Base-Base interactions energy: -767.336 where: short stacking energy: -368.526 Base-Backbone interact. energy: -0.767 local terms energy: -371.067679 where: bonds (distance) C4'-P energy: -70.548 bonds (distance) P-C4' energy: -64.204 flat angles C4'-P-C4' energy: -71.230 flat angles P-C4'-P energy: -55.305 tors. eta vs tors. theta energy: -109.781 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1081.116490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.116490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.467519 (E_RNA) where: Base-Base interactions energy: -732.797 where: short stacking energy: -344.262 Base-Backbone interact. energy: -0.448 local terms energy: -348.222847 where: bonds (distance) C4'-P energy: -66.249 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -72.504 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -98.410 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1073.681408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.681408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.388966 (E_RNA) where: Base-Base interactions energy: -718.696 where: short stacking energy: -337.247 Base-Backbone interact. energy: -1.037 local terms energy: -354.656181 where: bonds (distance) C4'-P energy: -62.833 bonds (distance) P-C4' energy: -62.745 flat angles C4'-P-C4' energy: -69.028 flat angles P-C4'-P energy: -56.704 tors. eta vs tors. theta energy: -103.346 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1021.470912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.470912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.933801 (E_RNA) where: Base-Base interactions energy: -713.669 where: short stacking energy: -318.725 Base-Backbone interact. energy: -1.681 local terms energy: -306.583862 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -79.495 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -989.574077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.574077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.115960 (E_RNA) where: Base-Base interactions energy: -687.030 where: short stacking energy: -312.154 Base-Backbone interact. energy: -1.105 local terms energy: -302.981277 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -63.657 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -86.571 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -942.408080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.408080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.104460 (E_RNA) where: Base-Base interactions energy: -649.522 where: short stacking energy: -302.099 Base-Backbone interact. energy: -0.771 local terms energy: -292.811874 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -78.554 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -956.020693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.020693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.780601 (E_RNA) where: Base-Base interactions energy: -653.722 where: short stacking energy: -288.253 Base-Backbone interact. energy: -0.504 local terms energy: -302.555305 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -83.342 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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -908.066689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.066689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.623751 (E_RNA) where: Base-Base interactions energy: -619.178 where: short stacking energy: -269.936 Base-Backbone interact. energy: 0.142 local terms energy: -289.588141 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -65.705 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -74.101 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -875.160937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.160937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.398287 (E_RNA) where: Base-Base interactions energy: -617.936 where: short stacking energy: -249.880 Base-Backbone interact. energy: 1.416 local terms energy: -258.878412 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -70.645 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1145.845943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.845943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.084731 (E_RNA) where: Base-Base interactions energy: -788.051 where: short stacking energy: -373.691 Base-Backbone interact. energy: -0.133 local terms energy: -357.900841 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -68.009 flat angles C4'-P-C4' energy: -71.979 flat angles P-C4'-P energy: -47.101 tors. eta vs tors. theta energy: -111.106 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1120.379015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.379015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.521631 (E_RNA) where: Base-Base interactions energy: -775.510 where: short stacking energy: -366.975 Base-Backbone interact. energy: 0.513 local terms energy: -345.524521 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -68.258 flat angles C4'-P-C4' energy: -74.405 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -108.284 Dist. restrs. and SS energy: 0.143 (S_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: -1096.464453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.464453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.665379 (E_RNA) where: Base-Base interactions energy: -747.569 where: short stacking energy: -361.777 Base-Backbone interact. energy: -0.987 local terms energy: -348.109711 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -65.737 flat angles C4'-P-C4' energy: -72.406 flat angles P-C4'-P energy: -49.621 tors. eta vs tors. theta energy: -102.617 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1047.460240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.460240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.833459 (E_RNA) where: Base-Base interactions energy: -725.971 where: short stacking energy: -325.952 Base-Backbone interact. energy: -1.023 local terms energy: -320.838945 where: bonds (distance) C4'-P energy: -64.887 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -97.067 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1043.933953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.933953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.988049 (E_RNA) where: Base-Base interactions energy: -717.445 where: short stacking energy: -342.008 Base-Backbone interact. energy: 1.564 local terms energy: -329.106533 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -96.888 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -990.903112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.903112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.681261 (E_RNA) where: Base-Base interactions energy: -681.658 where: short stacking energy: -296.911 Base-Backbone interact. energy: -0.686 local terms energy: -309.337307 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -68.600 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -945.860496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.860496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.919740 (E_RNA) where: Base-Base interactions energy: -648.943 where: short stacking energy: -294.830 Base-Backbone interact. energy: -0.584 local terms energy: -297.392688 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -63.010 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -85.728 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -951.630921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.630921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.197035 (E_RNA) where: Base-Base interactions energy: -651.046 where: short stacking energy: -281.464 Base-Backbone interact. energy: -0.864 local terms energy: -301.286408 where: bonds (distance) C4'-P energy: -65.688 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -82.561 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -879.517468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.517468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.675457 (E_RNA) where: Base-Base interactions energy: -621.995 where: short stacking energy: -279.765 Base-Backbone interact. energy: 1.279 local terms energy: -260.958942 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -77.770 Dist. restrs. and SS energy: 2.158 (S_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: -878.383578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.383578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.913832 (E_RNA) where: Base-Base interactions energy: -610.801 where: short stacking energy: -269.643 Base-Backbone interact. energy: -0.529 local terms energy: -267.584067 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -80.239 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1132.736643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.736643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.061756 (E_RNA) where: Base-Base interactions energy: -764.153 where: short stacking energy: -347.050 Base-Backbone interact. energy: -3.268 local terms energy: -365.641350 where: bonds (distance) C4'-P energy: -69.189 bonds (distance) P-C4' energy: -72.279 flat angles C4'-P-C4' energy: -70.110 flat angles P-C4'-P energy: -52.575 tors. eta vs tors. theta energy: -101.488 Dist. restrs. and SS energy: 0.325 (S_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: 134 Temperature: 0.950000 Total energy: -1115.525957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.525957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.847955 (E_RNA) where: Base-Base interactions energy: -765.355 where: short stacking energy: -351.069 Base-Backbone interact. energy: 0.571 local terms energy: -351.063336 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -66.844 flat angles C4'-P-C4' energy: -74.450 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -103.747 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1101.892940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.892940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.349543 (E_RNA) where: Base-Base interactions energy: -747.133 where: short stacking energy: -346.048 Base-Backbone interact. energy: 0.254 local terms energy: -355.471290 where: bonds (distance) C4'-P energy: -60.255 bonds (distance) P-C4' energy: -67.573 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -102.208 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1069.711665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.711665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.040129 (E_RNA) where: Base-Base interactions energy: -730.442 where: short stacking energy: -338.240 Base-Backbone interact. energy: -0.973 local terms energy: -339.625620 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -68.065 flat angles C4'-P-C4' energy: -69.841 flat angles P-C4'-P energy: -49.877 tors. eta vs tors. theta energy: -98.669 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1041.028970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.028970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.344817 (E_RNA) where: Base-Base interactions energy: -707.590 where: short stacking energy: -326.105 Base-Backbone interact. energy: -0.587 local terms energy: -333.167872 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -76.209 flat angles P-C4'-P energy: -51.262 tors. eta vs tors. theta energy: -92.507 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -975.338820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.338820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.945342 (E_RNA) where: Base-Base interactions energy: -682.630 where: short stacking energy: -305.207 Base-Backbone interact. energy: -0.195 local terms energy: -293.120796 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -80.531 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -975.741368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.741368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.309109 (E_RNA) where: Base-Base interactions energy: -676.073 where: short stacking energy: -304.755 Base-Backbone interact. energy: -0.455 local terms energy: -299.781042 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -97.097 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -913.151826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.151826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.459048 (E_RNA) where: Base-Base interactions energy: -617.794 where: short stacking energy: -270.739 Base-Backbone interact. energy: 0.019 local terms energy: -295.683863 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -65.916 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -78.731 Dist. restrs. and SS energy: 0.307 (S_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: 134 Temperature: 1.300000 Total energy: -897.936964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.936964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.073281 (E_RNA) where: Base-Base interactions energy: -612.278 where: short stacking energy: -268.182 Base-Backbone interact. energy: -0.643 local terms energy: -286.152206 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -67.942 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -74.220 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -863.070683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.070683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.989473 (E_RNA) where: Base-Base interactions energy: -590.210 where: short stacking energy: -243.591 Base-Backbone interact. energy: -0.203 local terms energy: -273.576509 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -73.103 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1119.578234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.578234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.240253 (E_RNA) where: Base-Base interactions energy: -776.211 where: short stacking energy: -375.322 Base-Backbone interact. energy: 3.592 local terms energy: -347.621482 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -64.828 flat angles C4'-P-C4' energy: -73.758 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -99.330 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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1115.479381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.479381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.680445 (E_RNA) where: Base-Base interactions energy: -750.991 where: short stacking energy: -357.101 Base-Backbone interact. energy: 1.541 local terms energy: -367.230717 where: bonds (distance) C4'-P energy: -65.423 bonds (distance) P-C4' energy: -66.308 flat angles C4'-P-C4' energy: -72.134 flat angles P-C4'-P energy: -53.326 tors. eta vs tors. theta energy: -110.040 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: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1080.265015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.265015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.481535 (E_RNA) where: Base-Base interactions energy: -725.029 where: short stacking energy: -342.898 Base-Backbone interact. energy: -0.189 local terms energy: -355.263798 where: bonds (distance) C4'-P energy: -67.615 bonds (distance) P-C4' energy: -67.419 flat angles C4'-P-C4' energy: -74.833 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -102.382 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1049.548320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.548320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.202992 (E_RNA) where: Base-Base interactions energy: -717.731 where: short stacking energy: -340.440 Base-Backbone interact. energy: -1.210 local terms energy: -331.261947 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -63.791 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -53.173 tors. eta vs tors. theta energy: -89.256 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1043.614895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.614895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.292381 (E_RNA) where: Base-Base interactions energy: -709.626 where: short stacking energy: -333.053 Base-Backbone interact. energy: -1.637 local terms energy: -333.029122 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -69.963 flat angles P-C4'-P energy: -51.833 tors. eta vs tors. theta energy: -97.553 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -980.194069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.194069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.208541 (E_RNA) where: Base-Base interactions energy: -674.285 where: short stacking energy: -303.602 Base-Backbone interact. energy: 0.044 local terms energy: -306.967130 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -88.483 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -972.293148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.293148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.631777 (E_RNA) where: Base-Base interactions energy: -677.982 where: short stacking energy: -300.345 Base-Backbone interact. energy: -0.181 local terms energy: -294.467971 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -83.801 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -940.743990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.743990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.568368 (E_RNA) where: Base-Base interactions energy: -639.451 where: short stacking energy: -306.244 Base-Backbone interact. energy: -1.123 local terms energy: -300.993837 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -89.756 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -901.720621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.720621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.665131 (E_RNA) where: Base-Base interactions energy: -626.915 where: short stacking energy: -276.687 Base-Backbone interact. energy: 2.068 local terms energy: -277.817702 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -73.627 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -856.072642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.072642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.710434 (E_RNA) where: Base-Base interactions energy: -593.276 where: short stacking energy: -260.530 Base-Backbone interact. energy: -0.531 local terms energy: -263.903833 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -77.029 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1152.446164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.446164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.429203 (E_RNA) where: Base-Base interactions energy: -778.615 where: short stacking energy: -388.384 Base-Backbone interact. energy: -0.880 local terms energy: -373.934294 where: bonds (distance) C4'-P energy: -67.411 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -79.510 flat angles P-C4'-P energy: -52.698 tors. eta vs tors. theta energy: -119.386 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1111.629161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.629161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.851698 (E_RNA) where: Base-Base interactions energy: -747.866 where: short stacking energy: -359.519 Base-Backbone interact. energy: -0.280 local terms energy: -363.705752 where: bonds (distance) C4'-P energy: -70.050 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -75.549 flat angles P-C4'-P energy: -56.305 tors. eta vs tors. theta energy: -100.243 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1075.963869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.963869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.515129 (E_RNA) where: Base-Base interactions energy: -729.820 where: short stacking energy: -335.922 Base-Backbone interact. energy: -1.125 local terms energy: -345.569926 where: bonds (distance) C4'-P energy: -69.975 bonds (distance) P-C4' energy: -59.311 flat angles C4'-P-C4' energy: -71.460 flat angles P-C4'-P energy: -46.765 tors. eta vs tors. theta energy: -98.060 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1048.498725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.498725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.655588 (E_RNA) where: Base-Base interactions energy: -710.917 where: short stacking energy: -328.003 Base-Backbone interact. energy: 0.088 local terms energy: -338.827278 where: bonds (distance) C4'-P energy: -61.701 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -73.351 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -99.038 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -999.623254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.623254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.986128 (E_RNA) where: Base-Base interactions energy: -698.747 where: short stacking energy: -309.446 Base-Backbone interact. energy: -0.329 local terms energy: -300.910563 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -83.787 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1001.007773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.007773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.421617 (E_RNA) where: Base-Base interactions energy: -692.398 where: short stacking energy: -306.729 Base-Backbone interact. energy: 0.156 local terms energy: -309.179297 where: bonds (distance) C4'-P energy: -61.019 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -85.238 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -923.244156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.244156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.906699 (E_RNA) where: Base-Base interactions energy: -640.702 where: short stacking energy: -280.243 Base-Backbone interact. energy: 0.649 local terms energy: -283.853351 where: bonds (distance) C4'-P energy: -62.042 bonds (distance) P-C4' energy: -62.322 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -70.837 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -939.797635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.797635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.405292 (E_RNA) where: Base-Base interactions energy: -677.282 where: short stacking energy: -291.473 Base-Backbone interact. energy: 0.797 local terms energy: -263.920815 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -81.896 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -897.959630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.959630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.125837 (E_RNA) where: Base-Base interactions energy: -622.249 where: short stacking energy: -285.471 Base-Backbone interact. energy: -0.883 local terms energy: -275.994368 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -882.399337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.399337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.435209 (E_RNA) where: Base-Base interactions energy: -626.044 where: short stacking energy: -265.858 Base-Backbone interact. energy: -0.298 local terms energy: -257.093738 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -68.907 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1143.236204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.236204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.649912 (E_RNA) where: Base-Base interactions energy: -773.968 where: short stacking energy: -377.337 Base-Backbone interact. energy: -0.127 local terms energy: -369.555077 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -66.942 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -55.011 tors. eta vs tors. theta energy: -108.064 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1115.392895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.392895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.869785 (E_RNA) where: Base-Base interactions energy: -756.387 where: short stacking energy: -365.421 Base-Backbone interact. energy: -0.126 local terms energy: -359.356158 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -70.824 flat angles C4'-P-C4' energy: -72.031 flat angles P-C4'-P energy: -51.622 tors. eta vs tors. theta energy: -98.931 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1111.460530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.460530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.791835 (E_RNA) where: Base-Base interactions energy: -753.689 where: short stacking energy: -358.605 Base-Backbone interact. energy: -0.313 local terms energy: -357.789961 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -70.056 flat angles C4'-P-C4' energy: -70.513 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -98.395 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1049.596205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.596205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.516220 (E_RNA) where: Base-Base interactions energy: -724.749 where: short stacking energy: -332.215 Base-Backbone interact. energy: 0.219 local terms energy: -325.985699 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -70.027 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -91.589 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1020.353312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.353312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.928488 (E_RNA) where: Base-Base interactions energy: -694.528 where: short stacking energy: -313.519 Base-Backbone interact. energy: -0.779 local terms energy: -325.622018 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -64.009 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -88.413 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1004.969077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.969077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.675611 (E_RNA) where: Base-Base interactions energy: -707.101 where: short stacking energy: -327.347 Base-Backbone interact. energy: -0.736 local terms energy: -297.838806 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -48.256 tors. eta vs tors. theta energy: -85.914 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -952.800362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.800362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.472257 (E_RNA) where: Base-Base interactions energy: -657.195 where: short stacking energy: -295.709 Base-Backbone interact. energy: -0.281 local terms energy: -295.995774 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -69.069 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -74.733 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -974.136392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.136392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.093361 (E_RNA) where: Base-Base interactions energy: -675.579 where: short stacking energy: -292.796 Base-Backbone interact. energy: 2.590 local terms energy: -303.104028 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -68.500 flat angles P-C4'-P energy: -52.397 tors. eta vs tors. theta energy: -82.620 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: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -874.998901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.998901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.755564 (E_RNA) where: Base-Base interactions energy: -613.193 where: short stacking energy: -268.251 Base-Backbone interact. energy: 0.405 local terms energy: -262.967760 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -878.586855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.586855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.706687 (E_RNA) where: Base-Base interactions energy: -613.224 where: short stacking energy: -273.727 Base-Backbone interact. energy: -0.746 local terms energy: -265.737033 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -70.245 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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1134.828811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.828811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.252859 (E_RNA) where: Base-Base interactions energy: -774.498 where: short stacking energy: -355.593 Base-Backbone interact. energy: -0.229 local terms energy: -360.526169 where: bonds (distance) C4'-P energy: -69.226 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -103.844 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1094.724816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.724816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.462983 (E_RNA) where: Base-Base interactions energy: -738.337 where: short stacking energy: -338.411 Base-Backbone interact. energy: -0.569 local terms energy: -356.556799 where: bonds (distance) C4'-P energy: -60.880 bonds (distance) P-C4' energy: -63.455 flat angles C4'-P-C4' energy: -74.448 flat angles P-C4'-P energy: -53.833 tors. eta vs tors. theta energy: -103.941 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1084.535858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.535858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.855245 (E_RNA) where: Base-Base interactions energy: -763.469 where: short stacking energy: -353.971 Base-Backbone interact. energy: -1.348 local terms energy: -320.038322 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -47.501 tors. eta vs tors. theta energy: -94.559 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1060.544356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.544356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.124622 (E_RNA) where: Base-Base interactions energy: -736.839 where: short stacking energy: -335.308 Base-Backbone interact. energy: 0.220 local terms energy: -324.506090 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -70.845 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -100.025 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1040.018013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.018013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.242679 (E_RNA) where: Base-Base interactions energy: -720.320 where: short stacking energy: -333.426 Base-Backbone interact. energy: -0.830 local terms energy: -321.092496 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -97.026 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -993.651218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.651218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.974109 (E_RNA) where: Base-Base interactions energy: -694.383 where: short stacking energy: -297.326 Base-Backbone interact. energy: -0.462 local terms energy: -299.129039 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -81.420 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -970.733544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.733544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.328256 (E_RNA) where: Base-Base interactions energy: -677.483 where: short stacking energy: -308.705 Base-Backbone interact. energy: -0.310 local terms energy: -294.535647 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -955.828039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.828039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.495564 (E_RNA) where: Base-Base interactions energy: -657.569 where: short stacking energy: -278.405 Base-Backbone interact. energy: 2.161 local terms energy: -301.087937 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -81.986 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -917.208852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.208852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.733283 (E_RNA) where: Base-Base interactions energy: -631.712 where: short stacking energy: -279.525 Base-Backbone interact. energy: -0.217 local terms energy: -285.804454 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -75.688 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -861.823013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.823013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.694070 (E_RNA) where: Base-Base interactions energy: -593.398 where: short stacking energy: -265.430 Base-Backbone interact. energy: 0.176 local terms energy: -271.472547 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -65.168 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -64.503 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: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1151.989812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.989812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.806829 (E_RNA) where: Base-Base interactions energy: -797.814 where: short stacking energy: -366.785 Base-Backbone interact. energy: -0.749 local terms energy: -354.243306 where: bonds (distance) C4'-P energy: -64.987 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -76.254 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -104.216 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1107.905672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.905672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.574851 (E_RNA) where: Base-Base interactions energy: -761.870 where: short stacking energy: -362.008 Base-Backbone interact. energy: 0.121 local terms energy: -346.826437 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -67.644 flat angles C4'-P-C4' energy: -68.206 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -102.713 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1092.783550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.783550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.063004 (E_RNA) where: Base-Base interactions energy: -750.103 where: short stacking energy: -345.774 Base-Backbone interact. energy: -1.118 local terms energy: -341.842264 where: bonds (distance) C4'-P energy: -62.252 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -97.989 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1071.547005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.547005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.761039 (E_RNA) where: Base-Base interactions energy: -740.455 where: short stacking energy: -339.477 Base-Backbone interact. energy: -0.892 local terms energy: -330.414184 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -73.393 flat angles P-C4'-P energy: -50.490 tors. eta vs tors. theta energy: -95.252 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1025.859496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.859496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.652856 (E_RNA) where: Base-Base interactions energy: -715.694 where: short stacking energy: -326.414 Base-Backbone interact. energy: 3.989 local terms energy: -314.947157 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -51.682 tors. eta vs tors. theta energy: -97.343 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1002.319275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.319275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.441013 (E_RNA) where: Base-Base interactions energy: -698.881 where: short stacking energy: -328.984 Base-Backbone interact. energy: 0.852 local terms energy: -305.411814 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -101.321 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -966.063211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.063211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.295263 (E_RNA) where: Base-Base interactions energy: -665.422 where: short stacking energy: -310.662 Base-Backbone interact. energy: -0.838 local terms energy: -300.035276 where: bonds (distance) C4'-P energy: -54.268 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -91.713 Dist. restrs. and SS energy: 0.232 (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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -966.789746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.789746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.293111 (E_RNA) where: Base-Base interactions energy: -663.193 where: short stacking energy: -268.386 Base-Backbone interact. energy: 1.467 local terms energy: -306.567405 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -80.245 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -905.714425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.714425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.583801 (E_RNA) where: Base-Base interactions energy: -615.968 where: short stacking energy: -270.095 Base-Backbone interact. energy: 0.209 local terms energy: -290.825110 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -84.313 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -887.662745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.662745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.020463 (E_RNA) where: Base-Base interactions energy: -628.177 where: short stacking energy: -269.394 Base-Backbone interact. energy: -0.928 local terms energy: -259.915693 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -77.167 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1138.625113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.625113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.031589 (E_RNA) where: Base-Base interactions energy: -782.012 where: short stacking energy: -358.409 Base-Backbone interact. energy: 0.222 local terms energy: -357.241521 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -60.350 flat angles C4'-P-C4' energy: -75.389 flat angles P-C4'-P energy: -55.956 tors. eta vs tors. theta energy: -100.115 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1127.520808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.520808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.056149 (E_RNA) where: Base-Base interactions energy: -777.069 where: short stacking energy: -360.488 Base-Backbone interact. energy: -0.301 local terms energy: -350.685873 where: bonds (distance) C4'-P energy: -60.204 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -75.373 flat angles P-C4'-P energy: -52.169 tors. eta vs tors. theta energy: -103.761 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1128.605501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.605501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.294422 (E_RNA) where: Base-Base interactions energy: -757.284 where: short stacking energy: -375.644 Base-Backbone interact. energy: -0.042 local terms energy: -371.967896 where: bonds (distance) C4'-P energy: -65.247 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -80.925 flat angles P-C4'-P energy: -56.044 tors. eta vs tors. theta energy: -108.375 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1055.185606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.185606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.530916 (E_RNA) where: Base-Base interactions energy: -722.062 where: short stacking energy: -332.831 Base-Backbone interact. energy: -0.769 local terms energy: -332.699824 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -64.119 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -89.584 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -991.760536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.760536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.467732 (E_RNA) where: Base-Base interactions energy: -683.266 where: short stacking energy: -303.732 Base-Backbone interact. energy: -0.059 local terms energy: -309.142891 where: bonds (distance) C4'-P energy: -67.490 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -46.573 tors. eta vs tors. theta energy: -83.327 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -974.417400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.417400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.735490 (E_RNA) where: Base-Base interactions energy: -683.702 where: short stacking energy: -314.411 Base-Backbone interact. energy: -1.057 local terms energy: -289.975778 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -88.315 Dist. restrs. and SS energy: 0.318 (S_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: 140 Temperature: 1.200000 Total energy: -957.857648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.857648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.951785 (E_RNA) where: Base-Base interactions energy: -655.122 where: short stacking energy: -280.432 Base-Backbone interact. energy: -0.337 local terms energy: -303.492542 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -79.028 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -938.009997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.009997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.753668 (E_RNA) where: Base-Base interactions energy: -662.131 where: short stacking energy: -311.630 Base-Backbone interact. energy: 1.973 local terms energy: -278.595682 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -80.386 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -888.712546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.712546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.527900 (E_RNA) where: Base-Base interactions energy: -607.250 where: short stacking energy: -280.624 Base-Backbone interact. energy: 0.169 local terms energy: -282.446673 where: bonds (distance) C4'-P energy: -57.548 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -67.550 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -864.514853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.514853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.507387 (E_RNA) where: Base-Base interactions energy: -609.254 where: short stacking energy: -258.593 Base-Backbone interact. energy: 0.398 local terms energy: -256.650988 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -70.905 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: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1142.918978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.918978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.333420 (E_RNA) where: Base-Base interactions energy: -780.584 where: short stacking energy: -366.433 Base-Backbone interact. energy: -0.500 local terms energy: -362.249827 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -67.083 flat angles C4'-P-C4' energy: -74.740 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -102.733 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1114.429055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.429055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.987817 (E_RNA) where: Base-Base interactions energy: -758.325 where: short stacking energy: -355.250 Base-Backbone interact. energy: -0.168 local terms energy: -356.494660 where: bonds (distance) C4'-P energy: -60.436 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -70.055 flat angles P-C4'-P energy: -55.056 tors. eta vs tors. theta energy: -105.445 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1082.808381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.808381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.327443 (E_RNA) where: Base-Base interactions energy: -735.487 where: short stacking energy: -355.247 Base-Backbone interact. energy: -0.089 local terms energy: -347.750734 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -74.611 flat angles C4'-P-C4' energy: -65.796 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -99.921 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1078.916324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.916324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.274540 (E_RNA) where: Base-Base interactions energy: -732.594 where: short stacking energy: -345.881 Base-Backbone interact. energy: -0.298 local terms energy: -346.382983 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -50.851 tors. eta vs tors. theta energy: -104.786 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -959.544264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.544264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.938713 (E_RNA) where: Base-Base interactions energy: -654.179 where: short stacking energy: -283.978 Base-Backbone interact. energy: 1.064 local terms energy: -306.823842 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -67.665 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -76.498 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -997.534647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.534647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.496785 (E_RNA) where: Base-Base interactions energy: -675.051 where: short stacking energy: -309.641 Base-Backbone interact. energy: -0.921 local terms energy: -322.524914 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -50.963 tors. eta vs tors. theta energy: -83.256 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -956.773712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.773712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.131110 (E_RNA) where: Base-Base interactions energy: -680.486 where: short stacking energy: -284.693 Base-Backbone interact. energy: 2.120 local terms energy: -280.764938 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -79.374 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -904.888007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.888007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.157626 (E_RNA) where: Base-Base interactions energy: -641.511 where: short stacking energy: -273.206 Base-Backbone interact. energy: 1.289 local terms energy: -264.935302 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -69.266 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -894.831872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.157657 (E_RNA) where: Base-Base interactions energy: -608.780 where: short stacking energy: -275.901 Base-Backbone interact. energy: -1.161 local terms energy: -286.216775 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -77.758 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -849.735518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.735518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.543914 (E_RNA) where: Base-Base interactions energy: -591.112 where: short stacking energy: -266.757 Base-Backbone interact. energy: 2.457 local terms energy: -261.889155 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -71.308 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1150.323523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.323523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.906077 (E_RNA) where: Base-Base interactions energy: -797.165 where: short stacking energy: -373.177 Base-Backbone interact. energy: -0.477 local terms energy: -353.263913 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -48.065 tors. eta vs tors. theta energy: -97.893 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1107.860143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.860143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.064511 (E_RNA) where: Base-Base interactions energy: -747.484 where: short stacking energy: -351.389 Base-Backbone interact. energy: -0.691 local terms energy: -359.889427 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -69.378 flat angles C4'-P-C4' energy: -76.474 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -99.094 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1087.618105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.618105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.864910 (E_RNA) where: Base-Base interactions energy: -735.919 where: short stacking energy: -344.524 Base-Backbone interact. energy: -0.497 local terms energy: -351.449224 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -68.732 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -108.563 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1077.467098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.467098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.857834 (E_RNA) where: Base-Base interactions energy: -731.012 where: short stacking energy: -342.950 Base-Backbone interact. energy: -1.712 local terms energy: -345.133458 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -60.217 flat angles C4'-P-C4' energy: -78.682 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -106.006 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1021.688578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.688578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.137386 (E_RNA) where: Base-Base interactions energy: -704.871 where: short stacking energy: -332.740 Base-Backbone interact. energy: -0.753 local terms energy: -316.513071 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -69.604 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -86.858 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -985.868844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.868844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.706883 (E_RNA) where: Base-Base interactions energy: -677.720 where: short stacking energy: -308.242 Base-Backbone interact. energy: -1.228 local terms energy: -307.758358 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -69.876 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -90.468 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -998.251513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.251513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.897647 (E_RNA) where: Base-Base interactions energy: -686.865 where: short stacking energy: -307.569 Base-Backbone interact. energy: -0.705 local terms energy: -312.327652 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -89.839 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -935.977021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.977021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.146658 (E_RNA) where: Base-Base interactions energy: -656.987 where: short stacking energy: -304.850 Base-Backbone interact. energy: 2.582 local terms energy: -282.742098 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -84.903 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: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -887.781969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.781969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.880274 (E_RNA) where: Base-Base interactions energy: -620.880 where: short stacking energy: -270.395 Base-Backbone interact. energy: -0.473 local terms energy: -267.526438 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -67.803 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -886.772922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.772922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.071901 (E_RNA) where: Base-Base interactions energy: -618.017 where: short stacking energy: -256.065 Base-Backbone interact. energy: 1.409 local terms energy: -270.463983 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -74.276 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1143.745760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.745760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.487146 (E_RNA) where: Base-Base interactions energy: -786.874 where: short stacking energy: -364.366 Base-Backbone interact. energy: -1.019 local terms energy: -356.594721 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -101.841 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1115.657064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.657064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.069187 (E_RNA) where: Base-Base interactions energy: -758.984 where: short stacking energy: -356.782 Base-Backbone interact. energy: -0.776 local terms energy: -356.309775 where: bonds (distance) C4'-P energy: -62.897 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -77.537 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -103.020 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1111.369599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.369599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.807977 (E_RNA) where: Base-Base interactions energy: -743.847 where: short stacking energy: -356.824 Base-Backbone interact. energy: -0.400 local terms energy: -367.560533 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -81.197 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -104.996 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1043.572535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.572535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.730785 (E_RNA) where: Base-Base interactions energy: -717.330 where: short stacking energy: -319.418 Base-Backbone interact. energy: 0.035 local terms energy: -326.435997 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -48.921 tors. eta vs tors. theta energy: -94.269 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1079.461645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.461645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.334656 (E_RNA) where: Base-Base interactions energy: -734.202 where: short stacking energy: -343.332 Base-Backbone interact. energy: -0.307 local terms energy: -345.825642 where: bonds (distance) C4'-P energy: -62.815 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -71.715 flat angles P-C4'-P energy: -50.797 tors. eta vs tors. theta energy: -100.583 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1006.927752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.927752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.162382 (E_RNA) where: Base-Base interactions energy: -686.876 where: short stacking energy: -313.697 Base-Backbone interact. energy: -0.764 local terms energy: -319.522211 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -67.177 flat angles P-C4'-P energy: -49.596 tors. eta vs tors. theta energy: -92.903 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1009.145376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.145376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.495358 (E_RNA) where: Base-Base interactions energy: -699.697 where: short stacking energy: -310.740 Base-Backbone interact. energy: -1.002 local terms energy: -308.796081 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -68.319 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -91.374 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -937.639898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.639898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.497958 (E_RNA) where: Base-Base interactions energy: -661.597 where: short stacking energy: -291.560 Base-Backbone interact. energy: -0.468 local terms energy: -276.432775 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -78.939 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -950.742250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.742250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.505636 (E_RNA) where: Base-Base interactions energy: -665.872 where: short stacking energy: -291.878 Base-Backbone interact. energy: -0.486 local terms energy: -285.147827 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -81.903 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -919.185675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.185675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.577323 (E_RNA) where: Base-Base interactions energy: -639.857 where: short stacking energy: -273.994 Base-Backbone interact. energy: -0.559 local terms energy: -279.161078 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -71.000 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1131.169843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.169843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.615464 (E_RNA) where: Base-Base interactions energy: -766.891 where: short stacking energy: -350.782 Base-Backbone interact. energy: -0.952 local terms energy: -363.771953 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -67.298 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -57.925 tors. eta vs tors. theta energy: -97.313 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1099.409020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.409020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.744507 (E_RNA) where: Base-Base interactions energy: -766.046 where: short stacking energy: -364.147 Base-Backbone interact. energy: -0.302 local terms energy: -333.397350 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -101.903 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1085.824553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.824553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.101176 (E_RNA) where: Base-Base interactions energy: -729.185 where: short stacking energy: -350.331 Base-Backbone interact. energy: -0.157 local terms energy: -356.759016 where: bonds (distance) C4'-P energy: -56.408 bonds (distance) P-C4' energy: -70.136 flat angles C4'-P-C4' energy: -73.386 flat angles P-C4'-P energy: -56.241 tors. eta vs tors. theta energy: -100.589 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1058.144776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.144776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.444022 (E_RNA) where: Base-Base interactions energy: -725.579 where: short stacking energy: -329.975 Base-Backbone interact. energy: 3.041 local terms energy: -335.906740 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -70.477 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -94.086 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1026.875749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.875749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.460313 (E_RNA) where: Base-Base interactions energy: -714.401 where: short stacking energy: -328.484 Base-Backbone interact. energy: 2.156 local terms energy: -315.215540 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -70.614 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -84.988 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1005.678529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.678529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.007623 (E_RNA) where: Base-Base interactions energy: -689.623 where: short stacking energy: -311.519 Base-Backbone interact. energy: -0.357 local terms energy: -316.027868 where: bonds (distance) C4'-P energy: -59.546 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -64.357 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -89.608 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -978.867727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.867727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.463018 (E_RNA) where: Base-Base interactions energy: -668.054 where: short stacking energy: -302.876 Base-Backbone interact. energy: -1.404 local terms energy: -310.004248 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -67.308 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -89.112 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -930.894357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.894357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.689052 (E_RNA) where: Base-Base interactions energy: -634.895 where: short stacking energy: -283.838 Base-Backbone interact. energy: -2.097 local terms energy: -294.696564 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -67.181 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -922.557513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.557513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.368353 (E_RNA) where: Base-Base interactions energy: -630.610 where: short stacking energy: -286.050 Base-Backbone interact. energy: -0.902 local terms energy: -291.856609 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -82.394 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -839.720280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.720280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.206172 (E_RNA) where: Base-Base interactions energy: -570.711 where: short stacking energy: -244.006 Base-Backbone interact. energy: 5.681 local terms energy: -276.176992 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -77.444 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: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1144.122185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.122185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.402732 (E_RNA) where: Base-Base interactions energy: -791.328 where: short stacking energy: -363.368 Base-Backbone interact. energy: 0.096 local terms energy: -353.171015 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -73.915 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -102.759 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1111.031758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.031758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.856078 (E_RNA) where: Base-Base interactions energy: -758.072 where: short stacking energy: -352.286 Base-Backbone interact. energy: -0.547 local terms energy: -353.236625 where: bonds (distance) C4'-P energy: -60.957 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -70.388 flat angles P-C4'-P energy: -55.277 tors. eta vs tors. theta energy: -103.090 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1099.163025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.163025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.357939 (E_RNA) where: Base-Base interactions energy: -746.726 where: short stacking energy: -353.294 Base-Backbone interact. energy: -0.497 local terms energy: -352.134581 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -63.341 flat angles C4'-P-C4' energy: -69.171 flat angles P-C4'-P energy: -54.434 tors. eta vs tors. theta energy: -101.485 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1036.879981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.879981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.434236 (E_RNA) where: Base-Base interactions energy: -700.632 where: short stacking energy: -316.012 Base-Backbone interact. energy: -0.063 local terms energy: -336.738660 where: bonds (distance) C4'-P energy: -61.155 bonds (distance) P-C4' energy: -65.019 flat angles C4'-P-C4' energy: -75.593 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -92.496 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1016.926686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.926686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.523568 (E_RNA) where: Base-Base interactions energy: -698.224 where: short stacking energy: -319.235 Base-Backbone interact. energy: 0.668 local terms energy: -319.968107 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -69.786 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -89.550 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -990.314115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.314115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.304143 (E_RNA) where: Base-Base interactions energy: -665.095 where: short stacking energy: -297.168 Base-Backbone interact. energy: -1.806 local terms energy: -324.403422 where: bonds (distance) C4'-P energy: -60.780 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -71.160 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -980.322005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.322005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.720757 (E_RNA) where: Base-Base interactions energy: -682.830 where: short stacking energy: -313.034 Base-Backbone interact. energy: 3.585 local terms energy: -303.475255 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -91.139 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -946.482548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.482548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.133876 (E_RNA) where: Base-Base interactions energy: -650.945 where: short stacking energy: -302.544 Base-Backbone interact. energy: -0.339 local terms energy: -295.850744 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -88.006 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -871.732261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.732261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.543412 (E_RNA) where: Base-Base interactions energy: -583.024 where: short stacking energy: -242.726 Base-Backbone interact. energy: -0.498 local terms energy: -292.022143 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -62.611 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -67.992 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: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -843.405184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.405184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.926398 (E_RNA) where: Base-Base interactions energy: -574.130 where: short stacking energy: -244.961 Base-Backbone interact. energy: -2.704 local terms energy: -269.092534 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -68.495 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: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1126.877627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.877627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.366761 (E_RNA) where: Base-Base interactions energy: -776.867 where: short stacking energy: -350.482 Base-Backbone interact. energy: -0.625 local terms energy: -349.875077 where: bonds (distance) C4'-P energy: -63.429 bonds (distance) P-C4' energy: -68.261 flat angles C4'-P-C4' energy: -73.582 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -92.958 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1105.352030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.352030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.923457 (E_RNA) where: Base-Base interactions energy: -771.774 where: short stacking energy: -352.832 Base-Backbone interact. energy: -0.437 local terms energy: -333.711628 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -75.502 flat angles P-C4'-P energy: -50.741 tors. eta vs tors. theta energy: -95.568 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1104.501314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.501314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.961673 (E_RNA) where: Base-Base interactions energy: -746.671 where: short stacking energy: -354.659 Base-Backbone interact. energy: -0.764 local terms energy: -357.525812 where: bonds (distance) C4'-P energy: -64.592 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -54.571 tors. eta vs tors. theta energy: -107.035 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1028.903385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.903385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.249553 (E_RNA) where: Base-Base interactions energy: -715.238 where: short stacking energy: -325.751 Base-Backbone interact. energy: 0.680 local terms energy: -314.691446 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -77.126 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -82.211 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -998.013582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.013582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.339544 (E_RNA) where: Base-Base interactions energy: -696.319 where: short stacking energy: -308.660 Base-Backbone interact. energy: -1.271 local terms energy: -300.748649 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -49.919 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: 0.326 (S_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: 146 Temperature: 1.150000 Total energy: -991.180021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.180021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.340613 (E_RNA) where: Base-Base interactions energy: -675.517 where: short stacking energy: -297.564 Base-Backbone interact. energy: -1.412 local terms energy: -314.411009 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -55.594 tors. eta vs tors. theta energy: -82.077 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -977.685016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.685016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.892889 (E_RNA) where: Base-Base interactions energy: -684.392 where: short stacking energy: -306.076 Base-Backbone interact. energy: -0.275 local terms energy: -294.225340 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -72.304 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -88.225 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -942.270219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.270219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.957164 (E_RNA) where: Base-Base interactions energy: -654.558 where: short stacking energy: -299.946 Base-Backbone interact. energy: -0.879 local terms energy: -287.520264 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -46.351 tors. eta vs tors. theta energy: -85.656 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -855.449730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.449730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.683527 (E_RNA) where: Base-Base interactions energy: -600.205 where: short stacking energy: -259.670 Base-Backbone interact. energy: 2.506 local terms energy: -260.985212 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -70.418 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -823.734296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.734296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.702831 (E_RNA) where: Base-Base interactions energy: -598.940 where: short stacking energy: -245.544 Base-Backbone interact. energy: -0.110 local terms energy: -228.653739 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -53.762 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: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1143.487692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.487692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.118389 (E_RNA) where: Base-Base interactions energy: -777.075 where: short stacking energy: -368.208 Base-Backbone interact. energy: -0.388 local terms energy: -366.655159 where: bonds (distance) C4'-P energy: -67.424 bonds (distance) P-C4' energy: -64.983 flat angles C4'-P-C4' energy: -74.469 flat angles P-C4'-P energy: -52.001 tors. eta vs tors. theta energy: -107.778 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1116.823430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.823430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.055873 (E_RNA) where: Base-Base interactions energy: -763.346 where: short stacking energy: -353.736 Base-Backbone interact. energy: -0.324 local terms energy: -354.385907 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -50.952 tors. eta vs tors. theta energy: -105.094 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1090.146369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.146369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.654852 (E_RNA) where: Base-Base interactions energy: -734.069 where: short stacking energy: -330.585 Base-Backbone interact. energy: -0.436 local terms energy: -356.150156 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -104.927 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1051.333471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.333471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.076695 (E_RNA) where: Base-Base interactions energy: -720.447 where: short stacking energy: -323.805 Base-Backbone interact. energy: 2.408 local terms energy: -334.038281 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -60.978 flat angles C4'-P-C4' energy: -65.500 flat angles P-C4'-P energy: -54.233 tors. eta vs tors. theta energy: -95.180 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1018.220710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.220710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.410932 (E_RNA) where: Base-Base interactions energy: -701.928 where: short stacking energy: -319.163 Base-Backbone interact. energy: -1.023 local terms energy: -315.460422 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -53.527 tors. eta vs tors. theta energy: -90.783 Dist. restrs. and SS energy: 0.190 (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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -985.578871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.578871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.236533 (E_RNA) where: Base-Base interactions energy: -681.901 where: short stacking energy: -318.804 Base-Backbone interact. energy: -1.005 local terms energy: -306.331115 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -67.890 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -85.821 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: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -979.863547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.863547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.061289 (E_RNA) where: Base-Base interactions energy: -682.804 where: short stacking energy: -300.220 Base-Backbone interact. energy: -0.444 local terms energy: -296.812781 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -67.143 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -83.091 Dist. restrs. and SS energy: 0.198 (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: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -879.799468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.799468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.369868 (E_RNA) where: Base-Base interactions energy: -610.089 where: short stacking energy: -266.483 Base-Backbone interact. energy: -1.294 local terms energy: -268.986851 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -81.736 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -834.812931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.812931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.635712 (E_RNA) where: Base-Base interactions energy: -568.014 where: short stacking energy: -234.256 Base-Backbone interact. energy: -0.660 local terms energy: -267.961422 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -61.652 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -842.484998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.484998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.804202 (E_RNA) where: Base-Base interactions energy: -578.488 where: short stacking energy: -250.974 Base-Backbone interact. energy: -0.904 local terms energy: -263.411373 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -67.394 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1138.089389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.089389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.308263 (E_RNA) where: Base-Base interactions energy: -779.858 where: short stacking energy: -368.759 Base-Backbone interact. energy: -1.373 local terms energy: -357.077021 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -67.283 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -104.324 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1129.722448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.722448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.039142 (E_RNA) where: Base-Base interactions energy: -781.525 where: short stacking energy: -374.439 Base-Backbone interact. energy: -0.170 local terms energy: -348.344408 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -62.212 flat angles C4'-P-C4' energy: -80.250 flat angles P-C4'-P energy: -51.622 tors. eta vs tors. theta energy: -105.043 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1093.067243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.067243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.514411 (E_RNA) where: Base-Base interactions energy: -752.177 where: short stacking energy: -355.903 Base-Backbone interact. energy: 0.493 local terms energy: -341.830203 where: bonds (distance) C4'-P energy: -64.461 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -71.049 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -102.383 Dist. restrs. and SS energy: 0.447 (S_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: -1053.092924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.092924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.712791 (E_RNA) where: Base-Base interactions energy: -718.128 where: short stacking energy: -332.320 Base-Backbone interact. energy: -0.685 local terms energy: -334.900070 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -68.367 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -100.200 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1004.701892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.701892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.071257 (E_RNA) where: Base-Base interactions energy: -692.064 where: short stacking energy: -294.948 Base-Backbone interact. energy: 1.386 local terms energy: -314.392738 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -63.142 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -44.728 tors. eta vs tors. theta energy: -82.439 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1003.610647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.610647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.925126 (E_RNA) where: Base-Base interactions energy: -674.429 where: short stacking energy: -296.327 Base-Backbone interact. energy: 2.282 local terms energy: -331.778773 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -71.153 flat angles C4'-P-C4' energy: -69.041 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -88.589 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -963.662473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.662473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.361919 (E_RNA) where: Base-Base interactions energy: -650.083 where: short stacking energy: -297.782 Base-Backbone interact. energy: -0.430 local terms energy: -313.848663 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -90.261 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -926.657047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.657047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.362535 (E_RNA) where: Base-Base interactions energy: -646.114 where: short stacking energy: -273.670 Base-Backbone interact. energy: -1.522 local terms energy: -281.726739 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -76.920 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: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -888.034312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.034312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.225781 (E_RNA) where: Base-Base interactions energy: -611.314 where: short stacking energy: -273.256 Base-Backbone interact. energy: -0.247 local terms energy: -277.664393 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -74.810 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -874.962170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.962170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.955218 (E_RNA) where: Base-Base interactions energy: -620.642 where: short stacking energy: -270.786 Base-Backbone interact. energy: -0.359 local terms energy: -254.953807 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -72.295 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1134.966816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.966816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.218562 (E_RNA) where: Base-Base interactions energy: -773.140 where: short stacking energy: -360.517 Base-Backbone interact. energy: -0.878 local terms energy: -361.200626 where: bonds (distance) C4'-P energy: -66.725 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -71.122 flat angles P-C4'-P energy: -60.843 tors. eta vs tors. theta energy: -103.309 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1100.324486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.324486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.571693 (E_RNA) where: Base-Base interactions energy: -746.326 where: short stacking energy: -354.391 Base-Backbone interact. energy: 0.047 local terms energy: -354.292113 where: bonds (distance) C4'-P energy: -61.254 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -71.160 flat angles P-C4'-P energy: -52.757 tors. eta vs tors. theta energy: -105.965 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1113.900268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.900268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.228418 (E_RNA) where: Base-Base interactions energy: -759.749 where: short stacking energy: -343.282 Base-Backbone interact. energy: -0.321 local terms energy: -354.158025 where: bonds (distance) C4'-P energy: -64.539 bonds (distance) P-C4' energy: -60.975 flat angles C4'-P-C4' energy: -76.903 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -107.794 Dist. restrs. and SS energy: 0.328 (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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1036.458102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.458102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.417221 (E_RNA) where: Base-Base interactions energy: -718.032 where: short stacking energy: -313.422 Base-Backbone interact. energy: 0.007 local terms energy: -319.392476 where: bonds (distance) C4'-P energy: -56.902 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -85.301 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1043.225547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.225547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.613711 (E_RNA) where: Base-Base interactions energy: -708.597 where: short stacking energy: -319.442 Base-Backbone interact. energy: -0.578 local terms energy: -334.439469 where: bonds (distance) C4'-P energy: -56.754 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -94.060 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -996.596753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.596753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.973936 (E_RNA) where: Base-Base interactions energy: -675.147 where: short stacking energy: -301.663 Base-Backbone interact. energy: -0.610 local terms energy: -321.216542 where: bonds (distance) C4'-P energy: -65.006 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -81.892 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -961.882994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.882994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.517931 (E_RNA) where: Base-Base interactions energy: -669.416 where: short stacking energy: -296.871 Base-Backbone interact. energy: -1.031 local terms energy: -292.071357 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -68.123 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -80.279 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -918.679553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.679553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.943297 (E_RNA) where: Base-Base interactions energy: -622.170 where: short stacking energy: -264.826 Base-Backbone interact. energy: -1.456 local terms energy: -296.316725 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -80.761 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -889.433335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.433335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.542677 (E_RNA) where: Base-Base interactions energy: -612.655 where: short stacking energy: -285.446 Base-Backbone interact. energy: -0.505 local terms energy: -277.382565 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -881.936309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.936309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.060003 (E_RNA) where: Base-Base interactions energy: -615.373 where: short stacking energy: -271.009 Base-Backbone interact. energy: -0.572 local terms energy: -267.115833 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1134.993131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.993131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.498393 (E_RNA) where: Base-Base interactions energy: -770.948 where: short stacking energy: -365.841 Base-Backbone interact. energy: -0.347 local terms energy: -364.202930 where: bonds (distance) C4'-P energy: -63.300 bonds (distance) P-C4' energy: -67.314 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -56.259 tors. eta vs tors. theta energy: -104.536 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1136.965484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.965484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.254835 (E_RNA) where: Base-Base interactions energy: -775.749 where: short stacking energy: -368.330 Base-Backbone interact. energy: -1.179 local terms energy: -360.327328 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -67.871 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -104.437 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1098.409104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.409104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.197813 (E_RNA) where: Base-Base interactions energy: -745.981 where: short stacking energy: -353.731 Base-Backbone interact. energy: 0.374 local terms energy: -353.590920 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -77.662 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -107.260 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1024.190553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.190553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.711665 (E_RNA) where: Base-Base interactions energy: -699.454 where: short stacking energy: -313.598 Base-Backbone interact. energy: -0.532 local terms energy: -324.725349 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -70.262 flat angles P-C4'-P energy: -49.435 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1022.855854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.855854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.987675 (E_RNA) where: Base-Base interactions energy: -712.849 where: short stacking energy: -331.604 Base-Backbone interact. energy: 0.507 local terms energy: -311.645431 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -93.747 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -996.727819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.727819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.341253 (E_RNA) where: Base-Base interactions energy: -706.751 where: short stacking energy: -325.811 Base-Backbone interact. energy: -0.003 local terms energy: -290.587748 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -88.497 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -981.893865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.893865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.476696 (E_RNA) where: Base-Base interactions energy: -669.379 where: short stacking energy: -295.205 Base-Backbone interact. energy: -1.224 local terms energy: -311.873822 where: bonds (distance) C4'-P energy: -64.130 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -65.422 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -91.328 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -898.985500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.985500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.121475 (E_RNA) where: Base-Base interactions energy: -610.700 where: short stacking energy: -256.242 Base-Backbone interact. energy: -1.085 local terms energy: -288.336160 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -80.655 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -891.181702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.181702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.062434 (E_RNA) where: Base-Base interactions energy: -608.780 where: short stacking energy: -271.745 Base-Backbone interact. energy: 2.063 local terms energy: -285.345632 where: bonds (distance) C4'-P energy: -59.708 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -69.389 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -77.134 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -793.567393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.567393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.392196 (E_RNA) where: Base-Base interactions energy: -560.570 where: short stacking energy: -229.730 Base-Backbone interact. energy: 0.569 local terms energy: -236.391341 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -64.141 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1121.903377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.903377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.464500 (E_RNA) where: Base-Base interactions energy: -768.794 where: short stacking energy: -357.007 Base-Backbone interact. energy: -0.492 local terms energy: -353.178632 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -65.033 flat angles C4'-P-C4' energy: -70.887 flat angles P-C4'-P energy: -49.827 tors. eta vs tors. theta energy: -108.858 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1124.940518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.940518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.207274 (E_RNA) where: Base-Base interactions energy: -766.277 where: short stacking energy: -350.633 Base-Backbone interact. energy: -1.938 local terms energy: -356.991814 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -63.292 flat angles C4'-P-C4' energy: -68.882 flat angles P-C4'-P energy: -53.435 tors. eta vs tors. theta energy: -103.377 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1105.440029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.440029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.880219 (E_RNA) where: Base-Base interactions energy: -761.263 where: short stacking energy: -363.107 Base-Backbone interact. energy: -1.945 local terms energy: -342.672314 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -104.982 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1024.140484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.140484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.321209 (E_RNA) where: Base-Base interactions energy: -702.001 where: short stacking energy: -326.121 Base-Backbone interact. energy: -0.728 local terms energy: -321.591656 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -92.210 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1035.942016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.942016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.411999 (E_RNA) where: Base-Base interactions energy: -702.217 where: short stacking energy: -318.537 Base-Backbone interact. energy: -0.499 local terms energy: -333.695965 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -74.068 flat angles P-C4'-P energy: -49.988 tors. eta vs tors. theta energy: -90.067 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -956.656944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.656944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.101053 (E_RNA) where: Base-Base interactions energy: -659.732 where: short stacking energy: -286.687 Base-Backbone interact. energy: 3.113 local terms energy: -300.481992 where: bonds (distance) C4'-P energy: -58.791 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -79.622 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -973.432019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.432019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.094899 (E_RNA) where: Base-Base interactions energy: -674.984 where: short stacking energy: -300.997 Base-Backbone interact. energy: 0.805 local terms energy: -299.915946 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -65.727 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -80.514 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -923.126953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.126953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.575259 (E_RNA) where: Base-Base interactions energy: -640.384 where: short stacking energy: -268.342 Base-Backbone interact. energy: -1.164 local terms energy: -282.027489 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -67.003 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -72.254 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -871.939705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.939705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.082512 (E_RNA) where: Base-Base interactions energy: -597.566 where: short stacking energy: -264.643 Base-Backbone interact. energy: -0.743 local terms energy: -274.773543 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -780.944733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.944733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.579605 (E_RNA) where: Base-Base interactions energy: -542.910 where: short stacking energy: -241.285 Base-Backbone interact. energy: 0.509 local terms energy: -240.178301 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1136.354683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.354683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.581028 (E_RNA) where: Base-Base interactions energy: -777.113 where: short stacking energy: -373.348 Base-Backbone interact. energy: -0.570 local terms energy: -358.897298 where: bonds (distance) C4'-P energy: -72.803 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -108.019 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1114.302449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.302449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.618727 (E_RNA) where: Base-Base interactions energy: -768.108 where: short stacking energy: -345.701 Base-Backbone interact. energy: -0.585 local terms energy: -345.925798 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -71.023 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -102.113 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1093.867340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.867340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.893997 (E_RNA) where: Base-Base interactions energy: -744.106 where: short stacking energy: -355.172 Base-Backbone interact. energy: -0.631 local terms energy: -350.157772 where: bonds (distance) C4'-P energy: -64.381 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -108.102 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1032.339748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.339748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.088669 (E_RNA) where: Base-Base interactions energy: -697.649 where: short stacking energy: -322.046 Base-Backbone interact. energy: -1.192 local terms energy: -335.247089 where: bonds (distance) C4'-P energy: -62.454 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -68.645 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -86.209 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1046.210503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.210503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.652775 (E_RNA) where: Base-Base interactions energy: -710.233 where: short stacking energy: -330.184 Base-Backbone interact. energy: -0.362 local terms energy: -336.058214 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -63.064 flat angles C4'-P-C4' energy: -77.200 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -101.495 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -996.090433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.090433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.840390 (E_RNA) where: Base-Base interactions energy: -704.003 where: short stacking energy: -325.963 Base-Backbone interact. energy: -0.536 local terms energy: -293.301889 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -65.918 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -85.545 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -953.263299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.263299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.371878 (E_RNA) where: Base-Base interactions energy: -636.355 where: short stacking energy: -287.353 Base-Backbone interact. energy: -0.155 local terms energy: -318.861626 where: bonds (distance) C4'-P energy: -63.524 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -74.606 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -84.890 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -947.750039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.750039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.167380 (E_RNA) where: Base-Base interactions energy: -633.336 where: short stacking energy: -302.520 Base-Backbone interact. energy: -0.564 local terms energy: -315.267571 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -87.650 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -868.294740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.294740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.129355 (E_RNA) where: Base-Base interactions energy: -586.083 where: short stacking energy: -255.284 Base-Backbone interact. energy: 1.625 local terms energy: -284.671518 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -67.483 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -61.722 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -785.945845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.945845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.980185 (E_RNA) where: Base-Base interactions energy: -540.993 where: short stacking energy: -221.105 Base-Backbone interact. energy: 1.348 local terms energy: -248.335611 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -50.082 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: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1135.410942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.410942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.639364 (E_RNA) where: Base-Base interactions energy: -777.993 where: short stacking energy: -363.009 Base-Backbone interact. energy: -0.976 local terms energy: -356.669803 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -79.716 flat angles P-C4'-P energy: -55.123 tors. eta vs tors. theta energy: -104.458 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1141.740314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.740314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.068889 (E_RNA) where: Base-Base interactions energy: -787.040 where: short stacking energy: -379.984 Base-Backbone interact. energy: -0.699 local terms energy: -354.330077 where: bonds (distance) C4'-P energy: -62.651 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -73.503 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -115.613 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1091.675238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.675238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.690706 (E_RNA) where: Base-Base interactions energy: -753.765 where: short stacking energy: -345.375 Base-Backbone interact. energy: -1.621 local terms energy: -337.304882 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -62.236 flat angles C4'-P-C4' energy: -69.981 flat angles P-C4'-P energy: -50.889 tors. eta vs tors. theta energy: -93.766 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1062.737743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.737743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.270898 (E_RNA) where: Base-Base interactions energy: -724.899 where: short stacking energy: -329.601 Base-Backbone interact. energy: -1.424 local terms energy: -336.947998 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -73.814 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -92.353 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1058.363525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.363525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.049734 (E_RNA) where: Base-Base interactions energy: -728.053 where: short stacking energy: -342.595 Base-Backbone interact. energy: -0.367 local terms energy: -330.630131 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -59.630 flat angles C4'-P-C4' energy: -67.520 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -102.657 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -985.203521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.203521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.580880 (E_RNA) where: Base-Base interactions energy: -685.913 where: short stacking energy: -314.833 Base-Backbone interact. energy: 1.917 local terms energy: -302.584974 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -84.501 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -945.321026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.321026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.712686 (E_RNA) where: Base-Base interactions energy: -654.530 where: short stacking energy: -286.872 Base-Backbone interact. energy: -0.244 local terms energy: -290.939042 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -70.088 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -937.805059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.805059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.412938 (E_RNA) where: Base-Base interactions energy: -636.583 where: short stacking energy: -286.130 Base-Backbone interact. energy: -0.492 local terms energy: -301.338446 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -82.042 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -890.630174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.630174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.028548 (E_RNA) where: Base-Base interactions energy: -597.547 where: short stacking energy: -282.364 Base-Backbone interact. energy: -0.346 local terms energy: -294.134610 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -77.802 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: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -797.228191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.228191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.833706 (E_RNA) where: Base-Base interactions energy: -561.343 where: short stacking energy: -240.651 Base-Backbone interact. energy: -0.297 local terms energy: -238.193343 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1144.425598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.425598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.221120 (E_RNA) where: Base-Base interactions energy: -765.071 where: short stacking energy: -367.718 Base-Backbone interact. energy: -0.019 local terms energy: -380.131245 where: bonds (distance) C4'-P energy: -71.819 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -80.684 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -104.249 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1107.163915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.163915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.646497 (E_RNA) where: Base-Base interactions energy: -750.557 where: short stacking energy: -355.812 Base-Backbone interact. energy: -1.280 local terms energy: -355.809323 where: bonds (distance) C4'-P energy: -65.059 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -78.302 flat angles P-C4'-P energy: -55.950 tors. eta vs tors. theta energy: -96.801 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1088.162157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.162157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.467356 (E_RNA) where: Base-Base interactions energy: -741.511 where: short stacking energy: -340.778 Base-Backbone interact. energy: -0.340 local terms energy: -346.616308 where: bonds (distance) C4'-P energy: -59.880 bonds (distance) P-C4' energy: -62.687 flat angles C4'-P-C4' energy: -71.314 flat angles P-C4'-P energy: -50.337 tors. eta vs tors. theta energy: -102.398 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1037.433580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.433580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.793504 (E_RNA) where: Base-Base interactions energy: -721.143 where: short stacking energy: -331.562 Base-Backbone interact. energy: 2.715 local terms energy: -319.365056 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -74.705 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -87.468 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1053.880484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.880484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.248713 (E_RNA) where: Base-Base interactions energy: -738.651 where: short stacking energy: -340.931 Base-Backbone interact. energy: -0.537 local terms energy: -315.060822 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -92.541 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -992.702786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.702786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.629435 (E_RNA) where: Base-Base interactions energy: -665.975 where: short stacking energy: -305.637 Base-Backbone interact. energy: -1.097 local terms energy: -326.557569 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -71.242 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -93.324 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -958.967101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.967101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.414873 (E_RNA) where: Base-Base interactions energy: -663.137 where: short stacking energy: -299.387 Base-Backbone interact. energy: -0.433 local terms energy: -295.844259 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -89.079 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -923.017055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.017055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.664239 (E_RNA) where: Base-Base interactions energy: -641.363 where: short stacking energy: -276.026 Base-Backbone interact. energy: -1.103 local terms energy: -281.198345 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -60.794 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -78.757 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -828.138676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.138676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.632032 (E_RNA) where: Base-Base interactions energy: -563.118 where: short stacking energy: -241.007 Base-Backbone interact. energy: 3.437 local terms energy: -275.951200 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -62.291 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -889.451885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.451885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.362772 (E_RNA) where: Base-Base interactions energy: -621.361 where: short stacking energy: -264.852 Base-Backbone interact. energy: -0.319 local terms energy: -268.682563 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -82.643 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1157.299160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.299160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.613471 (E_RNA) where: Base-Base interactions energy: -791.561 where: short stacking energy: -391.563 Base-Backbone interact. energy: -0.337 local terms energy: -365.715288 where: bonds (distance) C4'-P energy: -65.482 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -80.032 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -108.220 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1111.357007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.357007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.090397 (E_RNA) where: Base-Base interactions energy: -754.764 where: short stacking energy: -350.416 Base-Backbone interact. energy: -0.281 local terms energy: -357.045712 where: bonds (distance) C4'-P energy: -68.919 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -79.858 flat angles P-C4'-P energy: -52.459 tors. eta vs tors. theta energy: -98.740 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1076.242213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.242213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.619917 (E_RNA) where: Base-Base interactions energy: -736.110 where: short stacking energy: -330.008 Base-Backbone interact. energy: -0.435 local terms energy: -340.074729 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -71.523 flat angles P-C4'-P energy: -56.229 tors. eta vs tors. theta energy: -93.954 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1056.939342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.939342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.456572 (E_RNA) where: Base-Base interactions energy: -730.495 where: short stacking energy: -333.153 Base-Backbone interact. energy: -2.702 local terms energy: -324.259413 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -93.439 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -998.760705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.760705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.510998 (E_RNA) where: Base-Base interactions energy: -694.170 where: short stacking energy: -320.639 Base-Backbone interact. energy: -1.509 local terms energy: -303.832460 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -74.204 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -81.567 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1007.130295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.130295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.633285 (E_RNA) where: Base-Base interactions energy: -693.666 where: short stacking energy: -319.016 Base-Backbone interact. energy: -0.431 local terms energy: -313.536970 where: bonds (distance) C4'-P energy: -57.558 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -90.776 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -975.704032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.704032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.321777 (E_RNA) where: Base-Base interactions energy: -661.000 where: short stacking energy: -315.191 Base-Backbone interact. energy: -0.487 local terms energy: -314.834306 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -87.220 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -917.986664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.986664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.329521 (E_RNA) where: Base-Base interactions energy: -628.731 where: short stacking energy: -281.848 Base-Backbone interact. energy: -0.012 local terms energy: -290.586024 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -77.071 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -846.467884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.467884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.816326 (E_RNA) where: Base-Base interactions energy: -582.712 where: short stacking energy: -245.516 Base-Backbone interact. energy: -0.734 local terms energy: -264.370036 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -849.836121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.836121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.266648 (E_RNA) where: Base-Base interactions energy: -596.259 where: short stacking energy: -260.684 Base-Backbone interact. energy: -1.622 local terms energy: -253.385670 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -76.464 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1160.604193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.604193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.749310 (E_RNA) where: Base-Base interactions energy: -790.196 where: short stacking energy: -378.261 Base-Backbone interact. energy: -0.597 local terms energy: -369.956136 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -65.783 flat angles C4'-P-C4' energy: -72.092 flat angles P-C4'-P energy: -50.260 tors. eta vs tors. theta energy: -117.964 Dist. restrs. and SS energy: 0.145 (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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1100.798548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.798548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.263171 (E_RNA) where: Base-Base interactions energy: -737.556 where: short stacking energy: -344.934 Base-Backbone interact. energy: -0.394 local terms energy: -363.313515 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -79.912 flat angles P-C4'-P energy: -57.644 tors. eta vs tors. theta energy: -100.948 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1074.668890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.668890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.327826 (E_RNA) where: Base-Base interactions energy: -738.029 where: short stacking energy: -331.252 Base-Backbone interact. energy: -1.849 local terms energy: -335.450623 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -68.413 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -93.120 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1052.070874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.070874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.333307 (E_RNA) where: Base-Base interactions energy: -724.676 where: short stacking energy: -333.779 Base-Backbone interact. energy: -0.004 local terms energy: -327.653538 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -65.764 flat angles P-C4'-P energy: -50.462 tors. eta vs tors. theta energy: -100.473 Dist. restrs. and SS energy: 0.262 (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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1058.902312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.902312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.433582 (E_RNA) where: Base-Base interactions energy: -721.432 where: short stacking energy: -333.883 Base-Backbone interact. energy: -0.370 local terms energy: -337.631391 where: bonds (distance) C4'-P energy: -66.028 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -51.493 tors. eta vs tors. theta energy: -95.167 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -954.951585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.951585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.804393 (E_RNA) where: Base-Base interactions energy: -658.225 where: short stacking energy: -289.489 Base-Backbone interact. energy: -0.355 local terms energy: -297.224069 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -65.495 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -85.633 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -942.993166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.993166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.518827 (E_RNA) where: Base-Base interactions energy: -654.650 where: short stacking energy: -292.447 Base-Backbone interact. energy: -0.153 local terms energy: -288.715254 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -83.846 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -938.462237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.462237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.481648 (E_RNA) where: Base-Base interactions energy: -633.935 where: short stacking energy: -285.307 Base-Backbone interact. energy: -1.808 local terms energy: -303.738881 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -63.476 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -86.630 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -896.538702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.538702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.920335 (E_RNA) where: Base-Base interactions energy: -625.607 where: short stacking energy: -290.251 Base-Backbone interact. energy: 5.332 local terms energy: -276.645127 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -88.665 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -794.148491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.148491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.529246 (E_RNA) where: Base-Base interactions energy: -559.884 where: short stacking energy: -234.013 Base-Backbone interact. energy: -0.987 local terms energy: -236.658038 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -53.626 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: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1140.175987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.175987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.428105 (E_RNA) where: Base-Base interactions energy: -778.673 where: short stacking energy: -376.248 Base-Backbone interact. energy: 1.098 local terms energy: -362.852865 where: bonds (distance) C4'-P energy: -60.603 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -111.463 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1121.871932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.871932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.238541 (E_RNA) where: Base-Base interactions energy: -778.584 where: short stacking energy: -359.058 Base-Backbone interact. energy: 0.597 local terms energy: -344.252074 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -108.230 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1101.052356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.052356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.727440 (E_RNA) where: Base-Base interactions energy: -748.576 where: short stacking energy: -359.203 Base-Backbone interact. energy: 1.388 local terms energy: -354.539589 where: bonds (distance) C4'-P energy: -66.490 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -104.335 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1080.268071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.268071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.325237 (E_RNA) where: Base-Base interactions energy: -750.995 where: short stacking energy: -347.302 Base-Backbone interact. energy: -0.185 local terms energy: -330.144301 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -60.644 flat angles C4'-P-C4' energy: -65.500 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -98.886 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1018.991198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.991198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.203026 (E_RNA) where: Base-Base interactions energy: -701.047 where: short stacking energy: -315.233 Base-Backbone interact. energy: -1.035 local terms energy: -318.120555 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -72.606 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -87.334 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -939.545097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.545097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.255177 (E_RNA) where: Base-Base interactions energy: -634.358 where: short stacking energy: -282.906 Base-Backbone interact. energy: -2.676 local terms energy: -303.220692 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -953.235131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.235131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.131813 (E_RNA) where: Base-Base interactions energy: -635.418 where: short stacking energy: -298.620 Base-Backbone interact. energy: -0.347 local terms energy: -318.367699 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -85.773 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -929.573756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.573756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.357410 (E_RNA) where: Base-Base interactions energy: -637.306 where: short stacking energy: -284.807 Base-Backbone interact. energy: -0.863 local terms energy: -293.188023 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -90.670 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -888.740931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.740931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.335383 (E_RNA) where: Base-Base interactions energy: -598.787 where: short stacking energy: -252.311 Base-Backbone interact. energy: -0.494 local terms energy: -292.055082 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -66.265 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -77.135 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -827.456325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.456325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.678275 (E_RNA) where: Base-Base interactions energy: -587.872 where: short stacking energy: -258.138 Base-Backbone interact. energy: 1.143 local terms energy: -242.949264 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -68.779 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: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1119.947737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.947737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.374376 (E_RNA) where: Base-Base interactions energy: -767.738 where: short stacking energy: -360.369 Base-Backbone interact. energy: 0.188 local terms energy: -352.824522 where: bonds (distance) C4'-P energy: -60.426 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -71.042 flat angles P-C4'-P energy: -54.956 tors. eta vs tors. theta energy: -102.411 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1134.747348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.747348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.802474 (E_RNA) where: Base-Base interactions energy: -783.275 where: short stacking energy: -369.780 Base-Backbone interact. energy: -0.354 local terms energy: -351.173683 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -107.276 Dist. restrs. and SS energy: 0.055 (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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1093.264769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.264769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.732718 (E_RNA) where: Base-Base interactions energy: -733.322 where: short stacking energy: -342.117 Base-Backbone interact. energy: -1.586 local terms energy: -358.824962 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -64.338 flat angles C4'-P-C4' energy: -70.283 flat angles P-C4'-P energy: -55.808 tors. eta vs tors. theta energy: -101.169 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1076.083963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.083963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.524224 (E_RNA) where: Base-Base interactions energy: -740.308 where: short stacking energy: -357.059 Base-Backbone interact. energy: -0.317 local terms energy: -335.898523 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -66.277 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -105.453 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1050.461708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.461708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.837865 (E_RNA) where: Base-Base interactions energy: -732.558 where: short stacking energy: -333.938 Base-Backbone interact. energy: -0.773 local terms energy: -317.507143 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -93.525 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -964.926966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.926966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.747290 (E_RNA) where: Base-Base interactions energy: -669.910 where: short stacking energy: -303.031 Base-Backbone interact. energy: 1.145 local terms energy: -296.982590 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -66.050 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -82.685 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -972.196263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.196263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.813493 (E_RNA) where: Base-Base interactions energy: -667.868 where: short stacking energy: -315.218 Base-Backbone interact. energy: -1.230 local terms energy: -304.715019 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -89.993 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -956.879369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.879369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.077287 (E_RNA) where: Base-Base interactions energy: -660.923 where: short stacking energy: -300.022 Base-Backbone interact. energy: -0.864 local terms energy: -296.289903 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -81.433 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -838.138073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.138073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.862535 (E_RNA) where: Base-Base interactions energy: -577.942 where: short stacking energy: -243.656 Base-Backbone interact. energy: -0.758 local terms energy: -260.162387 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -870.061970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.061970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.231079 (E_RNA) where: Base-Base interactions energy: -614.673 where: short stacking energy: -256.650 Base-Backbone interact. energy: -0.243 local terms energy: -256.315115 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -74.847 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1136.243661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.243661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.553250 (E_RNA) where: Base-Base interactions energy: -761.567 where: short stacking energy: -351.724 Base-Backbone interact. energy: -0.526 local terms energy: -374.460466 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -69.502 flat angles C4'-P-C4' energy: -79.289 flat angles P-C4'-P energy: -57.392 tors. eta vs tors. theta energy: -103.645 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1119.818501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.818501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.212715 (E_RNA) where: Base-Base interactions energy: -750.177 where: short stacking energy: -343.983 Base-Backbone interact. energy: -0.303 local terms energy: -369.732789 where: bonds (distance) C4'-P energy: -66.043 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -74.325 flat angles P-C4'-P energy: -57.543 tors. eta vs tors. theta energy: -104.866 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1094.993439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.993439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.216448 (E_RNA) where: Base-Base interactions energy: -749.417 where: short stacking energy: -345.762 Base-Backbone interact. energy: -0.124 local terms energy: -345.675433 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -65.583 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -109.564 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1054.944159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.944159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.310372 (E_RNA) where: Base-Base interactions energy: -705.781 where: short stacking energy: -327.208 Base-Backbone interact. energy: 0.721 local terms energy: -350.250322 where: bonds (distance) C4'-P energy: -59.884 bonds (distance) P-C4' energy: -65.495 flat angles C4'-P-C4' energy: -72.174 flat angles P-C4'-P energy: -52.100 tors. eta vs tors. theta energy: -100.597 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -993.108923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.108923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.568827 (E_RNA) where: Base-Base interactions energy: -677.860 where: short stacking energy: -307.298 Base-Backbone interact. energy: -0.627 local terms energy: -317.081555 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -63.228 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -86.598 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -981.898960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.898960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.850482 (E_RNA) where: Base-Base interactions energy: -670.337 where: short stacking energy: -304.683 Base-Backbone interact. energy: -0.612 local terms energy: -311.901865 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -91.959 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -941.797488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.797488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.056165 (E_RNA) where: Base-Base interactions energy: -655.340 where: short stacking energy: -287.288 Base-Backbone interact. energy: -1.138 local terms energy: -285.578389 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -72.041 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -75.552 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -909.254971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.254971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.334135 (E_RNA) where: Base-Base interactions energy: -639.913 where: short stacking energy: -273.707 Base-Backbone interact. energy: 0.098 local terms energy: -271.519813 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -75.566 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -890.153215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.153215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.979298 (E_RNA) where: Base-Base interactions energy: -603.753 where: short stacking energy: -266.369 Base-Backbone interact. energy: -0.509 local terms energy: -286.717728 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -60.924 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -77.869 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -863.867806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.867806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.709728 (E_RNA) where: Base-Base interactions energy: -580.877 where: short stacking energy: -251.478 Base-Backbone interact. energy: -0.577 local terms energy: -283.256083 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -68.318 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -75.900 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1133.174317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.174317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.439120 (E_RNA) where: Base-Base interactions energy: -765.350 where: short stacking energy: -360.386 Base-Backbone interact. energy: 0.190 local terms energy: -368.278870 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -74.207 flat angles C4'-P-C4' energy: -73.078 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -104.622 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1114.200375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.200375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.995504 (E_RNA) where: Base-Base interactions energy: -750.035 where: short stacking energy: -357.017 Base-Backbone interact. energy: -0.305 local terms energy: -364.655854 where: bonds (distance) C4'-P energy: -65.736 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -109.915 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1099.472257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.472257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.592982 (E_RNA) where: Base-Base interactions energy: -736.249 where: short stacking energy: -353.394 Base-Backbone interact. energy: -0.564 local terms energy: -362.779665 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -67.753 flat angles C4'-P-C4' energy: -77.388 flat angles P-C4'-P energy: -54.690 tors. eta vs tors. theta energy: -106.660 Dist. restrs. and SS energy: 0.121 (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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1068.335149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.335149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.610903 (E_RNA) where: Base-Base interactions energy: -731.722 where: short stacking energy: -334.928 Base-Backbone interact. energy: -0.233 local terms energy: -336.656213 where: bonds (distance) C4'-P energy: -63.882 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -68.681 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -93.584 Dist. restrs. and SS energy: 0.276 (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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1024.841932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.841932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.279517 (E_RNA) where: Base-Base interactions energy: -704.264 where: short stacking energy: -323.920 Base-Backbone interact. energy: 2.060 local terms energy: -323.074825 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -94.302 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -983.229160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.229160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.374742 (E_RNA) where: Base-Base interactions energy: -656.079 where: short stacking energy: -294.119 Base-Backbone interact. energy: -1.200 local terms energy: -327.095592 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -48.397 tors. eta vs tors. theta energy: -83.738 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1006.084961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.084961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.443701 (E_RNA) where: Base-Base interactions energy: -681.927 where: short stacking energy: -301.915 Base-Backbone interact. energy: -0.748 local terms energy: -323.769117 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -71.593 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -88.317 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -910.432610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.432610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.140201 (E_RNA) where: Base-Base interactions energy: -624.660 where: short stacking energy: -267.060 Base-Backbone interact. energy: -0.405 local terms energy: -288.074617 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -65.482 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -74.167 Dist. restrs. and SS energy: 2.708 (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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -910.683069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.683069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.966206 (E_RNA) where: Base-Base interactions energy: -642.105 where: short stacking energy: -291.172 Base-Backbone interact. energy: 0.296 local terms energy: -270.157353 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -62.012 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -846.719573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.719573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.288987 (E_RNA) where: Base-Base interactions energy: -583.781 where: short stacking energy: -240.060 Base-Backbone interact. energy: -0.293 local terms energy: -263.215421 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1130.651156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.651156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.244318 (E_RNA) where: Base-Base interactions energy: -767.019 where: short stacking energy: -366.412 Base-Backbone interact. energy: 0.774 local terms energy: -364.999353 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -67.240 flat angles C4'-P-C4' energy: -77.160 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -109.044 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1109.159380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.159380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.697436 (E_RNA) where: Base-Base interactions energy: -751.689 where: short stacking energy: -360.839 Base-Backbone interact. energy: 1.330 local terms energy: -359.337732 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -70.279 flat angles C4'-P-C4' energy: -74.012 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -106.530 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1105.792630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.792630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.552840 (E_RNA) where: Base-Base interactions energy: -753.647 where: short stacking energy: -347.050 Base-Backbone interact. energy: 0.122 local terms energy: -353.027977 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -64.695 flat angles C4'-P-C4' energy: -74.800 flat angles P-C4'-P energy: -53.364 tors. eta vs tors. theta energy: -93.128 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: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1061.962219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.962219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.523042 (E_RNA) where: Base-Base interactions energy: -711.966 where: short stacking energy: -340.882 Base-Backbone interact. energy: -0.676 local terms energy: -349.881447 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -68.394 flat angles P-C4'-P energy: -59.655 tors. eta vs tors. theta energy: -99.473 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1016.361297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.361297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.459290 (E_RNA) where: Base-Base interactions energy: -710.074 where: short stacking energy: -294.889 Base-Backbone interact. energy: 0.237 local terms energy: -307.621955 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -69.697 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -83.194 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1012.397538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.397538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.415810 (E_RNA) where: Base-Base interactions energy: -675.343 where: short stacking energy: -317.112 Base-Backbone interact. energy: 1.054 local terms energy: -339.127098 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -71.482 flat angles C4'-P-C4' energy: -66.259 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -95.004 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -990.128832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.128832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.134231 (E_RNA) where: Base-Base interactions energy: -671.924 where: short stacking energy: -317.660 Base-Backbone interact. energy: 1.006 local terms energy: -320.216604 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -73.280 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -89.322 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -932.164442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.164442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.931703 (E_RNA) where: Base-Base interactions energy: -629.425 where: short stacking energy: -289.392 Base-Backbone interact. energy: 1.191 local terms energy: -304.697816 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -87.327 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -888.507037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.507037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.298492 (E_RNA) where: Base-Base interactions energy: -616.743 where: short stacking energy: -263.611 Base-Backbone interact. energy: 2.382 local terms energy: -274.937055 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -852.644083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.644083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.094451 (E_RNA) where: Base-Base interactions energy: -586.272 where: short stacking energy: -252.948 Base-Backbone interact. energy: -0.335 local terms energy: -266.488168 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -75.590 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1126.377802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.377802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.086904 (E_RNA) where: Base-Base interactions energy: -762.621 where: short stacking energy: -361.198 Base-Backbone interact. energy: -0.162 local terms energy: -364.303874 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -62.965 flat angles C4'-P-C4' energy: -74.017 flat angles P-C4'-P energy: -61.856 tors. eta vs tors. theta energy: -105.119 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1099.825061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.825061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.250297 (E_RNA) where: Base-Base interactions energy: -755.912 where: short stacking energy: -363.280 Base-Backbone interact. energy: -0.886 local terms energy: -343.452410 where: bonds (distance) C4'-P energy: -57.536 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -77.986 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -101.788 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1091.471905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.471905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.873787 (E_RNA) where: Base-Base interactions energy: -733.127 where: short stacking energy: -344.065 Base-Backbone interact. energy: -0.607 local terms energy: -358.140436 where: bonds (distance) C4'-P energy: -65.688 bonds (distance) P-C4' energy: -68.922 flat angles C4'-P-C4' energy: -76.506 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -102.684 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1054.712264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.712264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.160559 (E_RNA) where: Base-Base interactions energy: -709.912 where: short stacking energy: -333.943 Base-Backbone interact. energy: -1.779 local terms energy: -343.470040 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -76.525 flat angles P-C4'-P energy: -46.647 tors. eta vs tors. theta energy: -100.101 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1026.306336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.306336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.098158 (E_RNA) where: Base-Base interactions energy: -719.717 where: short stacking energy: -325.088 Base-Backbone interact. energy: 0.168 local terms energy: -307.549108 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -85.663 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1017.125984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.125984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.477218 (E_RNA) where: Base-Base interactions energy: -704.534 where: short stacking energy: -339.236 Base-Backbone interact. energy: -0.589 local terms energy: -314.353691 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -94.751 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -957.486813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.486813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.485853 (E_RNA) where: Base-Base interactions energy: -663.421 where: short stacking energy: -307.513 Base-Backbone interact. energy: -0.646 local terms energy: -294.418156 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -83.740 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -929.684038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.684038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.068713 (E_RNA) where: Base-Base interactions energy: -640.373 where: short stacking energy: -284.019 Base-Backbone interact. energy: -0.567 local terms energy: -290.128852 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -79.999 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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -882.156061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.156061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.969335 (E_RNA) where: Base-Base interactions energy: -613.053 where: short stacking energy: -257.257 Base-Backbone interact. energy: -0.353 local terms energy: -269.563497 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -68.567 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -891.321659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.321659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.130958 (E_RNA) where: Base-Base interactions energy: -613.254 where: short stacking energy: -275.268 Base-Backbone interact. energy: -0.152 local terms energy: -278.725279 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -84.858 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1133.716092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.716092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.208408 (E_RNA) where: Base-Base interactions energy: -770.498 where: short stacking energy: -364.993 Base-Backbone interact. energy: -0.963 local terms energy: -362.747874 where: bonds (distance) C4'-P energy: -63.147 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -105.029 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1115.730368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.730368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.934736 (E_RNA) where: Base-Base interactions energy: -760.300 where: short stacking energy: -348.805 Base-Backbone interact. energy: -0.094 local terms energy: -355.540871 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -75.181 flat angles P-C4'-P energy: -53.759 tors. eta vs tors. theta energy: -103.791 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1088.518695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.518695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.855476 (E_RNA) where: Base-Base interactions energy: -740.683 where: short stacking energy: -347.747 Base-Backbone interact. energy: -1.737 local terms energy: -346.435839 where: bonds (distance) C4'-P energy: -61.497 bonds (distance) P-C4' energy: -61.107 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -104.504 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1051.138198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.138198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.846325 (E_RNA) where: Base-Base interactions energy: -708.455 where: short stacking energy: -339.703 Base-Backbone interact. energy: -0.125 local terms energy: -343.266597 where: bonds (distance) C4'-P energy: -64.476 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -74.946 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -99.168 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1029.620242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.620242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.085422 (E_RNA) where: Base-Base interactions energy: -718.785 where: short stacking energy: -331.824 Base-Backbone interact. energy: -0.292 local terms energy: -311.008318 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -64.413 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -94.944 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -992.453862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.453862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.967487 (E_RNA) where: Base-Base interactions energy: -682.329 where: short stacking energy: -289.378 Base-Backbone interact. energy: 1.698 local terms energy: -312.336282 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -61.331 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -85.896 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -959.785189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.785189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.175031 (E_RNA) where: Base-Base interactions energy: -660.411 where: short stacking energy: -304.267 Base-Backbone interact. energy: -0.690 local terms energy: -299.073536 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -81.299 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -954.831562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.831562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.741830 (E_RNA) where: Base-Base interactions energy: -661.914 where: short stacking energy: -299.493 Base-Backbone interact. energy: 2.766 local terms energy: -296.593434 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -922.323181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.323181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.553926 (E_RNA) where: Base-Base interactions energy: -656.653 where: short stacking energy: -290.804 Base-Backbone interact. energy: 0.750 local terms energy: -267.650872 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -86.225 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -870.473555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.473555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.050311 (E_RNA) where: Base-Base interactions energy: -609.912 where: short stacking energy: -275.519 Base-Backbone interact. energy: -0.321 local terms energy: -260.816750 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1136.945018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.945018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.562381 (E_RNA) where: Base-Base interactions energy: -778.747 where: short stacking energy: -373.793 Base-Backbone interact. energy: -0.499 local terms energy: -358.316409 where: bonds (distance) C4'-P energy: -67.424 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -78.629 flat angles P-C4'-P energy: -49.979 tors. eta vs tors. theta energy: -102.872 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1117.456350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.456350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.074184 (E_RNA) where: Base-Base interactions energy: -761.249 where: short stacking energy: -337.374 Base-Backbone interact. energy: -0.383 local terms energy: -356.442063 where: bonds (distance) C4'-P energy: -66.821 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -76.940 flat angles P-C4'-P energy: -54.527 tors. eta vs tors. theta energy: -98.694 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1071.879767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.879767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.545428 (E_RNA) where: Base-Base interactions energy: -747.487 where: short stacking energy: -355.556 Base-Backbone interact. energy: -0.516 local terms energy: -324.541991 where: bonds (distance) C4'-P energy: -60.441 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -110.517 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1049.411338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.411338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.139907 (E_RNA) where: Base-Base interactions energy: -707.580 where: short stacking energy: -333.878 Base-Backbone interact. energy: 1.253 local terms energy: -343.812846 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -70.703 flat angles P-C4'-P energy: -49.242 tors. eta vs tors. theta energy: -99.220 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1030.728991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.728991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.576012 (E_RNA) where: Base-Base interactions energy: -699.076 where: short stacking energy: -318.516 Base-Backbone interact. energy: -0.337 local terms energy: -332.162546 where: bonds (distance) C4'-P energy: -62.575 bonds (distance) P-C4' energy: -61.583 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -54.177 tors. eta vs tors. theta energy: -90.196 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1021.386883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.386883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.901741 (E_RNA) where: Base-Base interactions energy: -694.202 where: short stacking energy: -321.407 Base-Backbone interact. energy: -0.361 local terms energy: -327.339499 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -66.167 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -95.898 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -912.938210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.938210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.653790 (E_RNA) where: Base-Base interactions energy: -638.048 where: short stacking energy: -281.757 Base-Backbone interact. energy: -0.318 local terms energy: -275.287365 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -78.143 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -944.882439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.882439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.781903 (E_RNA) where: Base-Base interactions energy: -654.269 where: short stacking energy: -291.483 Base-Backbone interact. energy: -0.104 local terms energy: -291.408790 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -84.428 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -940.846892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.846892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.491639 (E_RNA) where: Base-Base interactions energy: -628.957 where: short stacking energy: -290.277 Base-Backbone interact. energy: -0.880 local terms energy: -311.655328 where: bonds (distance) C4'-P energy: -63.988 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -68.475 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -87.617 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -888.695202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.695202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.612926 (E_RNA) where: Base-Base interactions energy: -620.885 where: short stacking energy: -270.751 Base-Backbone interact. energy: -0.890 local terms energy: -268.837826 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -78.000 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1118.500692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.500692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.894081 (E_RNA) where: Base-Base interactions energy: -766.104 where: short stacking energy: -354.411 Base-Backbone interact. energy: -0.077 local terms energy: -352.712730 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -67.749 flat angles P-C4'-P energy: -55.059 tors. eta vs tors. theta energy: -104.194 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1108.981321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.981321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.516051 (E_RNA) where: Base-Base interactions energy: -749.930 where: short stacking energy: -347.318 Base-Backbone interact. energy: -0.072 local terms energy: -359.513704 where: bonds (distance) C4'-P energy: -61.703 bonds (distance) P-C4' energy: -66.237 flat angles C4'-P-C4' energy: -71.541 flat angles P-C4'-P energy: -53.223 tors. eta vs tors. theta energy: -106.810 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1081.084376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.084376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.590783 (E_RNA) where: Base-Base interactions energy: -732.378 where: short stacking energy: -348.124 Base-Backbone interact. energy: -0.073 local terms energy: -349.139794 where: bonds (distance) C4'-P energy: -65.992 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -73.002 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -104.057 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1059.788054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.788054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.099904 (E_RNA) where: Base-Base interactions energy: -727.745 where: short stacking energy: -327.496 Base-Backbone interact. energy: -0.848 local terms energy: -331.507699 where: bonds (distance) C4'-P energy: -53.095 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -79.380 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -102.773 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1015.003386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.003386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.543945 (E_RNA) where: Base-Base interactions energy: -698.170 where: short stacking energy: -320.411 Base-Backbone interact. energy: 0.375 local terms energy: -317.748751 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -48.637 tors. eta vs tors. theta energy: -91.569 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1010.905276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.905276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.456498 (E_RNA) where: Base-Base interactions energy: -705.906 where: short stacking energy: -320.638 Base-Backbone interact. energy: -0.406 local terms energy: -305.144131 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -67.972 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -97.071 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1001.523713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.523713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.968929 (E_RNA) where: Base-Base interactions energy: -694.764 where: short stacking energy: -310.731 Base-Backbone interact. energy: -1.020 local terms energy: -306.184373 where: bonds (distance) C4'-P energy: -66.396 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -68.711 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -89.929 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -930.422452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.422452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.088477 (E_RNA) where: Base-Base interactions energy: -645.556 where: short stacking energy: -277.041 Base-Backbone interact. energy: -2.055 local terms energy: -283.478247 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -69.870 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -70.364 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -920.908811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.908811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.091076 (E_RNA) where: Base-Base interactions energy: -645.755 where: short stacking energy: -295.763 Base-Backbone interact. energy: -0.898 local terms energy: -275.438135 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -62.049 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -77.622 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -843.928235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.928235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.565382 (E_RNA) where: Base-Base interactions energy: -597.263 where: short stacking energy: -274.572 Base-Backbone interact. energy: -0.486 local terms energy: -253.815804 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -64.754 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1126.796432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.796432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.247700 (E_RNA) where: Base-Base interactions energy: -767.320 where: short stacking energy: -353.600 Base-Backbone interact. energy: -0.706 local terms energy: -359.221562 where: bonds (distance) C4'-P energy: -67.763 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -56.034 tors. eta vs tors. theta energy: -99.375 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1136.945671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.945671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.440104 (E_RNA) where: Base-Base interactions energy: -780.637 where: short stacking energy: -373.440 Base-Backbone interact. energy: -0.111 local terms energy: -356.691638 where: bonds (distance) C4'-P energy: -60.608 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -76.541 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -107.818 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1083.329819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.329819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.564079 (E_RNA) where: Base-Base interactions energy: -749.208 where: short stacking energy: -355.279 Base-Backbone interact. energy: -0.420 local terms energy: -333.935420 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -72.873 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -103.946 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1043.797236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.797236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.592771 (E_RNA) where: Base-Base interactions energy: -704.009 where: short stacking energy: -319.553 Base-Backbone interact. energy: -0.715 local terms energy: -339.869242 where: bonds (distance) C4'-P energy: -64.683 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -69.856 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -98.427 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1046.300747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.300747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.977072 (E_RNA) where: Base-Base interactions energy: -712.634 where: short stacking energy: -345.208 Base-Backbone interact. energy: 0.274 local terms energy: -334.617510 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -102.452 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -983.793047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.793047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.654414 (E_RNA) where: Base-Base interactions energy: -672.906 where: short stacking energy: -300.373 Base-Backbone interact. energy: 0.693 local terms energy: -312.441209 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -82.884 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -955.689353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.689353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.178739 (E_RNA) where: Base-Base interactions energy: -670.064 where: short stacking energy: -305.592 Base-Backbone interact. energy: -0.605 local terms energy: -285.510460 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -60.074 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -75.873 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -909.022210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.022210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.950359 (E_RNA) where: Base-Base interactions energy: -642.021 where: short stacking energy: -275.850 Base-Backbone interact. energy: 1.348 local terms energy: -269.276765 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -76.942 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -943.290334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.290334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.588643 (E_RNA) where: Base-Base interactions energy: -655.922 where: short stacking energy: -303.234 Base-Backbone interact. energy: -0.641 local terms energy: -287.025854 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -92.418 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -860.816165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.816165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.780678 (E_RNA) where: Base-Base interactions energy: -597.979 where: short stacking energy: -255.817 Base-Backbone interact. energy: -0.181 local terms energy: -264.620212 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -62.924 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1132.565732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.565732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.914195 (E_RNA) where: Base-Base interactions energy: -792.537 where: short stacking energy: -361.301 Base-Backbone interact. energy: -0.767 local terms energy: -339.610006 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -63.863 flat angles C4'-P-C4' energy: -71.275 flat angles P-C4'-P energy: -49.386 tors. eta vs tors. theta energy: -98.176 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1121.165868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.165868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.664848 (E_RNA) where: Base-Base interactions energy: -764.145 where: short stacking energy: -362.335 Base-Backbone interact. energy: 2.041 local terms energy: -359.561089 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -72.587 flat angles P-C4'-P energy: -55.550 tors. eta vs tors. theta energy: -110.524 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1104.813094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.813094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.154540 (E_RNA) where: Base-Base interactions energy: -741.168 where: short stacking energy: -346.666 Base-Backbone interact. energy: 0.047 local terms energy: -364.034153 where: bonds (distance) C4'-P energy: -66.271 bonds (distance) P-C4' energy: -66.416 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -102.576 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1059.946734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.946734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.346135 (E_RNA) where: Base-Base interactions energy: -725.662 where: short stacking energy: -345.088 Base-Backbone interact. energy: -0.050 local terms energy: -334.633652 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -75.045 flat angles P-C4'-P energy: -54.097 tors. eta vs tors. theta energy: -100.294 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1037.524665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.524665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.493781 (E_RNA) where: Base-Base interactions energy: -718.017 where: short stacking energy: -330.857 Base-Backbone interact. energy: -1.199 local terms energy: -319.277866 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -96.492 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1000.835317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.835317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.778214 (E_RNA) where: Base-Base interactions energy: -697.336 where: short stacking energy: -317.953 Base-Backbone interact. energy: -0.698 local terms energy: -303.743838 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -65.050 flat angles C4'-P-C4' energy: -61.290 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -83.272 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -984.718875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.718875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.324435 (E_RNA) where: Base-Base interactions energy: -678.398 where: short stacking energy: -306.851 Base-Backbone interact. energy: 0.132 local terms energy: -307.058601 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -63.676 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -83.813 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -955.619937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.619937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.212969 (E_RNA) where: Base-Base interactions energy: -668.589 where: short stacking energy: -294.055 Base-Backbone interact. energy: 0.495 local terms energy: -288.118624 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -87.700 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -826.686484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.686484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.416868 (E_RNA) where: Base-Base interactions energy: -567.746 where: short stacking energy: -251.825 Base-Backbone interact. energy: -0.199 local terms energy: -260.471547 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -64.965 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: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -847.464996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.464996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.422244 (E_RNA) where: Base-Base interactions energy: -589.666 where: short stacking energy: -248.141 Base-Backbone interact. energy: -2.101 local terms energy: -257.655703 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -63.879 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: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1144.893627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.893627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.215339 (E_RNA) where: Base-Base interactions energy: -780.328 where: short stacking energy: -369.734 Base-Backbone interact. energy: -0.346 local terms energy: -364.541761 where: bonds (distance) C4'-P energy: -62.356 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -107.994 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1119.126737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.126737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.579148 (E_RNA) where: Base-Base interactions energy: -768.160 where: short stacking energy: -361.438 Base-Backbone interact. energy: -0.373 local terms energy: -351.046845 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -69.541 flat angles C4'-P-C4' energy: -74.377 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -96.774 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1108.720181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.720181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.575282 (E_RNA) where: Base-Base interactions energy: -742.948 where: short stacking energy: -347.111 Base-Backbone interact. energy: -1.862 local terms energy: -364.765329 where: bonds (distance) C4'-P energy: -69.859 bonds (distance) P-C4' energy: -66.392 flat angles C4'-P-C4' energy: -75.295 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -102.750 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1078.075304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.075304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.570760 (E_RNA) where: Base-Base interactions energy: -733.543 where: short stacking energy: -341.745 Base-Backbone interact. energy: -0.314 local terms energy: -344.712869 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -62.826 flat angles C4'-P-C4' energy: -69.839 flat angles P-C4'-P energy: -51.837 tors. eta vs tors. theta energy: -103.086 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1013.801075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.801075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.154871 (E_RNA) where: Base-Base interactions energy: -687.611 where: short stacking energy: -313.232 Base-Backbone interact. energy: -1.375 local terms energy: -326.168591 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -70.853 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -97.845 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1012.324722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.324722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.755357 (E_RNA) where: Base-Base interactions energy: -683.945 where: short stacking energy: -312.437 Base-Backbone interact. energy: -0.108 local terms energy: -328.702962 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -53.594 tors. eta vs tors. theta energy: -90.619 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -983.518569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.518569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.857914 (E_RNA) where: Base-Base interactions energy: -683.943 where: short stacking energy: -306.112 Base-Backbone interact. energy: -0.440 local terms energy: -299.475048 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -70.904 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -82.015 Dist. restrs. and SS energy: 0.339 (S_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: 168 Temperature: 1.250000 Total energy: -948.808601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.808601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.526210 (E_RNA) where: Base-Base interactions energy: -658.921 where: short stacking energy: -283.057 Base-Backbone interact. energy: -1.167 local terms energy: -290.438639 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -84.161 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -876.530046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.530046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.051550 (E_RNA) where: Base-Base interactions energy: -622.574 where: short stacking energy: -284.484 Base-Backbone interact. energy: 0.206 local terms energy: -256.683059 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -65.088 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -842.510233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.510233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.803896 (E_RNA) where: Base-Base interactions energy: -566.425 where: short stacking energy: -243.605 Base-Backbone interact. energy: -0.274 local terms energy: -277.105677 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -75.065 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1135.880853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.880853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.141361 (E_RNA) where: Base-Base interactions energy: -770.436 where: short stacking energy: -368.880 Base-Backbone interact. energy: -0.200 local terms energy: -365.505227 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -70.263 flat angles P-C4'-P energy: -52.901 tors. eta vs tors. theta energy: -108.203 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1108.360634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.360634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.246494 (E_RNA) where: Base-Base interactions energy: -742.105 where: short stacking energy: -359.612 Base-Backbone interact. energy: -0.759 local terms energy: -366.382513 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -66.106 flat angles C4'-P-C4' energy: -75.613 flat angles P-C4'-P energy: -56.326 tors. eta vs tors. theta energy: -105.563 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1091.538578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.538578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.308609 (E_RNA) where: Base-Base interactions energy: -742.210 where: short stacking energy: -349.927 Base-Backbone interact. energy: -0.461 local terms energy: -349.637136 where: bonds (distance) C4'-P energy: -64.405 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -76.720 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -98.840 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1066.693170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.693170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.397093 (E_RNA) where: Base-Base interactions energy: -719.474 where: short stacking energy: -339.537 Base-Backbone interact. energy: -2.159 local terms energy: -345.764831 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -58.208 flat angles C4'-P-C4' energy: -76.768 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -103.876 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1019.938354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.938354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.685396 (E_RNA) where: Base-Base interactions energy: -704.493 where: short stacking energy: -314.814 Base-Backbone interact. energy: -0.613 local terms energy: -315.579309 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -995.177123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.177123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.415068 (E_RNA) where: Base-Base interactions energy: -692.204 where: short stacking energy: -305.147 Base-Backbone interact. energy: 4.909 local terms energy: -308.120260 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -82.841 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -984.506015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.506015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.115274 (E_RNA) where: Base-Base interactions energy: -692.778 where: short stacking energy: -316.527 Base-Backbone interact. energy: -2.133 local terms energy: -290.204419 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -84.891 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -942.942256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.942256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.555316 (E_RNA) where: Base-Base interactions energy: -651.180 where: short stacking energy: -290.380 Base-Backbone interact. energy: -0.820 local terms energy: -291.555431 where: bonds (distance) C4'-P energy: -57.055 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -65.830 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -79.222 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -944.761842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.761842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.384983 (E_RNA) where: Base-Base interactions energy: -660.137 where: short stacking energy: -282.333 Base-Backbone interact. energy: -1.537 local terms energy: -285.711435 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -84.867 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: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -891.058878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.058878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.635366 (E_RNA) where: Base-Base interactions energy: -625.004 where: short stacking energy: -269.315 Base-Backbone interact. energy: -0.025 local terms energy: -266.606629 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -71.114 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1141.904166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.904166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.519904 (E_RNA) where: Base-Base interactions energy: -778.033 where: short stacking energy: -385.928 Base-Backbone interact. energy: -0.821 local terms energy: -363.666543 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -65.984 flat angles C4'-P-C4' energy: -73.646 flat angles P-C4'-P energy: -53.364 tors. eta vs tors. theta energy: -112.561 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1142.889812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.889812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.729495 (E_RNA) where: Base-Base interactions energy: -776.089 where: short stacking energy: -369.458 Base-Backbone interact. energy: -0.706 local terms energy: -366.934999 where: bonds (distance) C4'-P energy: -62.689 bonds (distance) P-C4' energy: -64.561 flat angles C4'-P-C4' energy: -77.494 flat angles P-C4'-P energy: -53.219 tors. eta vs tors. theta energy: -108.971 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1095.875602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.875602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.661664 (E_RNA) where: Base-Base interactions energy: -741.679 where: short stacking energy: -335.475 Base-Backbone interact. energy: -1.015 local terms energy: -353.967767 where: bonds (distance) C4'-P energy: -64.922 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -76.800 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -103.384 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1084.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.401697 (E_RNA) where: Base-Base interactions energy: -742.709 where: short stacking energy: -321.090 Base-Backbone interact. energy: -0.979 local terms energy: -340.714200 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -52.581 tors. eta vs tors. theta energy: -92.656 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -996.687146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.687146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.866663 (E_RNA) where: Base-Base interactions energy: -686.213 where: short stacking energy: -305.386 Base-Backbone interact. energy: 0.531 local terms energy: -311.184730 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -74.211 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -80.680 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1026.479145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.479145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.688690 (E_RNA) where: Base-Base interactions energy: -703.318 where: short stacking energy: -317.307 Base-Backbone interact. energy: -1.891 local terms energy: -322.479589 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -57.853 tors. eta vs tors. theta energy: -92.932 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -967.915642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.915642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.333400 (E_RNA) where: Base-Base interactions energy: -681.862 where: short stacking energy: -299.896 Base-Backbone interact. energy: -0.202 local terms energy: -286.268889 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -49.760 tors. eta vs tors. theta energy: -79.217 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -950.073786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.073786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.191652 (E_RNA) where: Base-Base interactions energy: -656.809 where: short stacking energy: -285.965 Base-Backbone interact. energy: -1.583 local terms energy: -292.799278 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -77.166 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -917.746107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.746107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.857052 (E_RNA) where: Base-Base interactions energy: -635.131 where: short stacking energy: -281.684 Base-Backbone interact. energy: -0.346 local terms energy: -283.380216 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -91.254 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -864.227033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.227033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.906380 (E_RNA) where: Base-Base interactions energy: -595.680 where: short stacking energy: -251.668 Base-Backbone interact. energy: -0.356 local terms energy: -268.869942 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -71.062 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1144.599910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.599910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.795223 (E_RNA) where: Base-Base interactions energy: -788.852 where: short stacking energy: -368.242 Base-Backbone interact. energy: -0.057 local terms energy: -355.886422 where: bonds (distance) C4'-P energy: -61.364 bonds (distance) P-C4' energy: -69.428 flat angles C4'-P-C4' energy: -74.586 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -103.881 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1108.523513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.523513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.890905 (E_RNA) where: Base-Base interactions energy: -756.027 where: short stacking energy: -348.645 Base-Backbone interact. energy: -0.822 local terms energy: -352.041812 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -75.314 flat angles P-C4'-P energy: -53.997 tors. eta vs tors. theta energy: -103.097 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1096.134491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.134491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.369830 (E_RNA) where: Base-Base interactions energy: -769.444 where: short stacking energy: -346.194 Base-Backbone interact. energy: -0.435 local terms energy: -327.491170 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -67.409 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -91.912 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1063.129291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.129291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.360418 (E_RNA) where: Base-Base interactions energy: -732.717 where: short stacking energy: -328.535 Base-Backbone interact. energy: -0.665 local terms energy: -329.978187 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -61.147 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -98.214 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1015.535670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.535670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.387179 (E_RNA) where: Base-Base interactions energy: -685.678 where: short stacking energy: -317.340 Base-Backbone interact. energy: 0.275 local terms energy: -330.983923 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -66.192 flat angles C4'-P-C4' energy: -68.928 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -83.580 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -986.556878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.556878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.374370 (E_RNA) where: Base-Base interactions energy: -677.424 where: short stacking energy: -302.495 Base-Backbone interact. energy: -1.043 local terms energy: -308.907575 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -70.395 flat angles C4'-P-C4' energy: -66.078 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -87.942 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -950.650050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.650050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.056174 (E_RNA) where: Base-Base interactions energy: -648.354 where: short stacking energy: -292.227 Base-Backbone interact. energy: -0.053 local terms energy: -302.649004 where: bonds (distance) C4'-P energy: -61.882 bonds (distance) P-C4' energy: -60.797 flat angles C4'-P-C4' energy: -64.314 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -80.205 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -961.798451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.798451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.025718 (E_RNA) where: Base-Base interactions energy: -666.471 where: short stacking energy: -312.288 Base-Backbone interact. energy: -0.227 local terms energy: -296.327874 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -64.447 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -90.969 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -916.081426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.081426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.630279 (E_RNA) where: Base-Base interactions energy: -618.862 where: short stacking energy: -267.031 Base-Backbone interact. energy: 0.296 local terms energy: -298.064010 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -65.223 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -85.389 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -825.985461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.985461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.085345 (E_RNA) where: Base-Base interactions energy: -573.104 where: short stacking energy: -246.572 Base-Backbone interact. energy: -0.297 local terms energy: -253.683727 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1152.812249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.812249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.251976 (E_RNA) where: Base-Base interactions energy: -789.033 where: short stacking energy: -365.339 Base-Backbone interact. energy: -0.093 local terms energy: -364.125933 where: bonds (distance) C4'-P energy: -66.207 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -79.291 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -106.605 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1116.839024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.839024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.860928 (E_RNA) where: Base-Base interactions energy: -760.710 where: short stacking energy: -341.787 Base-Backbone interact. energy: -0.750 local terms energy: -356.400714 where: bonds (distance) C4'-P energy: -60.337 bonds (distance) P-C4' energy: -71.820 flat angles C4'-P-C4' energy: -72.919 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -102.584 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1067.207864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.207864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.705618 (E_RNA) where: Base-Base interactions energy: -733.481 where: short stacking energy: -341.649 Base-Backbone interact. energy: -0.581 local terms energy: -333.643892 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -72.551 flat angles P-C4'-P energy: -51.595 tors. eta vs tors. theta energy: -93.733 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1077.276966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.276966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.863738 (E_RNA) where: Base-Base interactions energy: -742.734 where: short stacking energy: -318.403 Base-Backbone interact. energy: -0.721 local terms energy: -334.408906 where: bonds (distance) C4'-P energy: -66.244 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -104.093 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -991.206528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.206528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.255941 (E_RNA) where: Base-Base interactions energy: -676.397 where: short stacking energy: -300.310 Base-Backbone interact. energy: -0.257 local terms energy: -315.602183 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -66.223 flat angles C4'-P-C4' energy: -66.715 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -78.799 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -980.827830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.827830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.064451 (E_RNA) where: Base-Base interactions energy: -679.243 where: short stacking energy: -293.642 Base-Backbone interact. energy: 0.695 local terms energy: -302.515782 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -84.236 Dist. restrs. and SS energy: 0.237 (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: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -966.563597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.563597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.990695 (E_RNA) where: Base-Base interactions energy: -653.915 where: short stacking energy: -282.218 Base-Backbone interact. energy: 2.715 local terms energy: -315.790981 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -67.642 flat angles P-C4'-P energy: -48.685 tors. eta vs tors. theta energy: -84.067 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -954.834661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.834661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.741502 (E_RNA) where: Base-Base interactions energy: -661.943 where: short stacking energy: -297.392 Base-Backbone interact. energy: 0.534 local terms energy: -294.332941 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -83.909 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -936.378194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.378194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.005282 (E_RNA) where: Base-Base interactions energy: -639.132 where: short stacking energy: -268.588 Base-Backbone interact. energy: 0.181 local terms energy: -298.054236 where: bonds (distance) C4'-P energy: -60.319 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -82.554 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -834.362963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.362963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.552413 (E_RNA) where: Base-Base interactions energy: -574.207 where: short stacking energy: -246.723 Base-Backbone interact. energy: 1.987 local terms energy: -263.331816 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -64.780 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1161.928371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.928371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.208541 (E_RNA) where: Base-Base interactions energy: -779.303 where: short stacking energy: -362.331 Base-Backbone interact. energy: 0.653 local terms energy: -383.558422 where: bonds (distance) C4'-P energy: -75.551 bonds (distance) P-C4' energy: -71.774 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -49.587 tors. eta vs tors. theta energy: -106.882 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1094.734513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.734513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.295825 (E_RNA) where: Base-Base interactions energy: -759.846 where: short stacking energy: -346.717 Base-Backbone interact. energy: 0.209 local terms energy: -335.659229 where: bonds (distance) C4'-P energy: -68.582 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -101.606 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1087.301186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.301186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.882104 (E_RNA) where: Base-Base interactions energy: -748.570 where: short stacking energy: -342.739 Base-Backbone interact. energy: -0.695 local terms energy: -338.616778 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -65.581 flat angles C4'-P-C4' energy: -69.558 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -94.657 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1078.573298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.573298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.031676 (E_RNA) where: Base-Base interactions energy: -737.677 where: short stacking energy: -346.481 Base-Backbone interact. energy: -0.353 local terms energy: -341.001708 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -71.716 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -100.702 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1006.561309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.561309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.388050 (E_RNA) where: Base-Base interactions energy: -680.002 where: short stacking energy: -307.919 Base-Backbone interact. energy: -0.342 local terms energy: -327.043926 where: bonds (distance) C4'-P energy: -62.634 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -67.258 flat angles P-C4'-P energy: -52.720 tors. eta vs tors. theta energy: -86.404 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -975.698736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.698736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.835578 (E_RNA) where: Base-Base interactions energy: -658.003 where: short stacking energy: -286.591 Base-Backbone interact. energy: -0.886 local terms energy: -317.946943 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -69.220 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -82.551 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -966.143874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.143874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.591026 (E_RNA) where: Base-Base interactions energy: -660.531 where: short stacking energy: -302.168 Base-Backbone interact. energy: -0.105 local terms energy: -306.954806 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -61.029 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -98.320 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -963.243541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.243541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.856708 (E_RNA) where: Base-Base interactions energy: -666.334 where: short stacking energy: -308.164 Base-Backbone interact. energy: -0.378 local terms energy: -297.144393 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -91.695 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -939.375750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.375750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.767573 (E_RNA) where: Base-Base interactions energy: -639.614 where: short stacking energy: -277.402 Base-Backbone interact. energy: -0.771 local terms energy: -299.382293 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -62.320 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -86.203 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -841.780645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.780645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.523405 (E_RNA) where: Base-Base interactions energy: -586.218 where: short stacking energy: -256.642 Base-Backbone interact. energy: 4.324 local terms energy: -260.629099 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -72.845 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1146.126123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.126123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.224079 (E_RNA) where: Base-Base interactions energy: -798.139 where: short stacking energy: -359.327 Base-Backbone interact. energy: -1.465 local terms energy: -346.620079 where: bonds (distance) C4'-P energy: -63.587 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -73.405 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -98.508 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1109.196161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.196161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.686941 (E_RNA) where: Base-Base interactions energy: -771.097 where: short stacking energy: -350.693 Base-Backbone interact. energy: -0.778 local terms energy: -337.811477 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -103.118 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1103.808354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.808354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.394029 (E_RNA) where: Base-Base interactions energy: -741.852 where: short stacking energy: -348.711 Base-Backbone interact. energy: -0.441 local terms energy: -362.101052 where: bonds (distance) C4'-P energy: -68.378 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -77.713 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -114.014 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1075.455906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.455906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.143006 (E_RNA) where: Base-Base interactions energy: -725.692 where: short stacking energy: -325.845 Base-Backbone interact. energy: -0.907 local terms energy: -349.543948 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -72.374 flat angles P-C4'-P energy: -53.898 tors. eta vs tors. theta energy: -100.045 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: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1016.635435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.635435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.568881 (E_RNA) where: Base-Base interactions energy: -704.123 where: short stacking energy: -317.843 Base-Backbone interact. energy: 0.788 local terms energy: -314.234661 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -66.280 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -84.953 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -983.214700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.214700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.058198 (E_RNA) where: Base-Base interactions energy: -687.024 where: short stacking energy: -299.787 Base-Backbone interact. energy: 0.182 local terms energy: -297.216571 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -84.293 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -956.049702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.049702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.682258 (E_RNA) where: Base-Base interactions energy: -661.878 where: short stacking energy: -302.358 Base-Backbone interact. energy: -0.799 local terms energy: -294.006114 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -71.814 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -91.877 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -944.018727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.018727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.601420 (E_RNA) where: Base-Base interactions energy: -650.887 where: short stacking energy: -283.765 Base-Backbone interact. energy: 1.803 local terms energy: -295.517465 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -63.993 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -81.302 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -886.549703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.549703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.893269 (E_RNA) where: Base-Base interactions energy: -608.887 where: short stacking energy: -267.975 Base-Backbone interact. energy: -0.613 local terms energy: -278.393701 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -65.887 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -73.357 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -888.287156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.287156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.930726 (E_RNA) where: Base-Base interactions energy: -634.028 where: short stacking energy: -268.688 Base-Backbone interact. energy: -0.507 local terms energy: -254.395180 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1140.713900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.713900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.018765 (E_RNA) where: Base-Base interactions energy: -792.592 where: short stacking energy: -360.215 Base-Backbone interact. energy: -0.330 local terms energy: -348.097443 where: bonds (distance) C4'-P energy: -69.077 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -71.518 flat angles P-C4'-P energy: -48.631 tors. eta vs tors. theta energy: -98.122 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1109.434706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.434706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.172693 (E_RNA) where: Base-Base interactions energy: -750.983 where: short stacking energy: -353.923 Base-Backbone interact. energy: -0.511 local terms energy: -358.678098 where: bonds (distance) C4'-P energy: -70.575 bonds (distance) P-C4' energy: -67.044 flat angles C4'-P-C4' energy: -74.049 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -101.980 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1099.934023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.934023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.563145 (E_RNA) where: Base-Base interactions energy: -743.555 where: short stacking energy: -346.957 Base-Backbone interact. energy: 0.029 local terms energy: -357.036939 where: bonds (distance) C4'-P energy: -68.809 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -75.853 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -107.755 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1050.967100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.967100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.640006 (E_RNA) where: Base-Base interactions energy: -719.428 where: short stacking energy: -318.170 Base-Backbone interact. energy: -1.034 local terms energy: -331.178228 where: bonds (distance) C4'-P energy: -62.088 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -88.025 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1023.230916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.230916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.643612 (E_RNA) where: Base-Base interactions energy: -700.756 where: short stacking energy: -314.322 Base-Backbone interact. energy: -0.164 local terms energy: -322.723710 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -72.910 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -93.219 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1030.531588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.531588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.276417 (E_RNA) where: Base-Base interactions energy: -722.227 where: short stacking energy: -340.639 Base-Backbone interact. energy: -0.854 local terms energy: -308.195607 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -66.583 flat angles P-C4'-P energy: -45.933 tors. eta vs tors. theta energy: -95.010 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -956.847944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.847944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.491361 (E_RNA) where: Base-Base interactions energy: -651.575 where: short stacking energy: -295.468 Base-Backbone interact. energy: -0.945 local terms energy: -304.972108 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -91.752 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -966.720078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.720078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.664473 (E_RNA) where: Base-Base interactions energy: -655.158 where: short stacking energy: -298.375 Base-Backbone interact. energy: -0.137 local terms energy: -312.369347 where: bonds (distance) C4'-P energy: -59.484 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -88.290 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -874.778783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.778783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.187668 (E_RNA) where: Base-Base interactions energy: -598.236 where: short stacking energy: -260.096 Base-Backbone interact. energy: 1.049 local terms energy: -279.000908 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -71.803 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -872.741023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.741023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.030151 (E_RNA) where: Base-Base interactions energy: -619.542 where: short stacking energy: -271.494 Base-Backbone interact. energy: 2.252 local terms energy: -255.740027 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -78.767 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1137.134357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.134357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.424095 (E_RNA) where: Base-Base interactions energy: -769.558 where: short stacking energy: -339.232 Base-Backbone interact. energy: -0.376 local terms energy: -367.489887 where: bonds (distance) C4'-P energy: -66.720 bonds (distance) P-C4' energy: -68.417 flat angles C4'-P-C4' energy: -77.677 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -101.794 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1092.940994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.940994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.333510 (E_RNA) where: Base-Base interactions energy: -746.382 where: short stacking energy: -357.492 Base-Backbone interact. energy: -0.392 local terms energy: -346.559410 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -57.371 tors. eta vs tors. theta energy: -104.447 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1106.121378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.121378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.156938 (E_RNA) where: Base-Base interactions energy: -759.132 where: short stacking energy: -359.010 Base-Backbone interact. energy: -0.786 local terms energy: -347.239246 where: bonds (distance) C4'-P energy: -58.104 bonds (distance) P-C4' energy: -62.830 flat angles C4'-P-C4' energy: -72.609 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -99.744 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1037.726032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.726032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.093142 (E_RNA) where: Base-Base interactions energy: -724.187 where: short stacking energy: -319.722 Base-Backbone interact. energy: -1.779 local terms energy: -312.127533 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -65.412 flat angles P-C4'-P energy: -47.673 tors. eta vs tors. theta energy: -88.028 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1009.474962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.474962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.216920 (E_RNA) where: Base-Base interactions energy: -707.923 where: short stacking energy: -328.075 Base-Backbone interact. energy: 0.241 local terms energy: -302.535330 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -63.889 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1008.447027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.447027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.836421 (E_RNA) where: Base-Base interactions energy: -698.923 where: short stacking energy: -322.953 Base-Backbone interact. energy: -1.413 local terms energy: -308.500594 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -62.294 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -972.341887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.341887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.841870 (E_RNA) where: Base-Base interactions energy: -666.309 where: short stacking energy: -308.985 Base-Backbone interact. energy: -0.548 local terms energy: -305.984831 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -59.438 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -91.015 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -924.019062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.019062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.878264 (E_RNA) where: Base-Base interactions energy: -643.297 where: short stacking energy: -263.059 Base-Backbone interact. energy: 0.061 local terms energy: -282.642971 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -70.712 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: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -897.088920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.088920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.941661 (E_RNA) where: Base-Base interactions energy: -637.501 where: short stacking energy: -273.136 Base-Backbone interact. energy: -0.902 local terms energy: -259.539249 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -71.452 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -874.549593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.549593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.213062 (E_RNA) where: Base-Base interactions energy: -596.553 where: short stacking energy: -242.113 Base-Backbone interact. energy: -0.845 local terms energy: -277.814350 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -63.384 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -75.291 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1127.572531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.572531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.813674 (E_RNA) where: Base-Base interactions energy: -770.314 where: short stacking energy: -345.407 Base-Backbone interact. energy: -1.733 local terms energy: -355.766887 where: bonds (distance) C4'-P energy: -68.546 bonds (distance) P-C4' energy: -70.805 flat angles C4'-P-C4' energy: -73.038 flat angles P-C4'-P energy: -49.289 tors. eta vs tors. theta energy: -94.090 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1106.398698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.398698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.600523 (E_RNA) where: Base-Base interactions energy: -761.206 where: short stacking energy: -360.427 Base-Backbone interact. energy: -0.969 local terms energy: -344.425908 where: bonds (distance) C4'-P energy: -60.113 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -103.784 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1060.312218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.312218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.826924 (E_RNA) where: Base-Base interactions energy: -720.243 where: short stacking energy: -349.959 Base-Backbone interact. energy: -0.479 local terms energy: -340.104748 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -67.357 flat angles C4'-P-C4' energy: -76.835 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -102.185 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1032.390419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.390419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.803349 (E_RNA) where: Base-Base interactions energy: -715.546 where: short stacking energy: -339.843 Base-Backbone interact. energy: -0.748 local terms energy: -316.509389 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -69.151 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -91.245 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1028.767004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.767004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.856439 (E_RNA) where: Base-Base interactions energy: -716.152 where: short stacking energy: -317.664 Base-Backbone interact. energy: -1.594 local terms energy: -312.110540 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -70.384 flat angles P-C4'-P energy: -46.511 tors. eta vs tors. theta energy: -84.004 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -983.157173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.157173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.007065 (E_RNA) where: Base-Base interactions energy: -688.585 where: short stacking energy: -302.003 Base-Backbone interact. energy: 0.341 local terms energy: -295.762579 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -83.249 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -969.891366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.891366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.197142 (E_RNA) where: Base-Base interactions energy: -665.607 where: short stacking energy: -293.487 Base-Backbone interact. energy: 2.552 local terms energy: -307.142126 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -59.873 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -86.664 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -933.385687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.385687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.344047 (E_RNA) where: Base-Base interactions energy: -661.829 where: short stacking energy: -292.156 Base-Backbone interact. energy: 0.152 local terms energy: -272.667443 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -77.243 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -886.618300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.618300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.094896 (E_RNA) where: Base-Base interactions energy: -609.616 where: short stacking energy: -269.432 Base-Backbone interact. energy: -1.507 local terms energy: -276.971702 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -70.334 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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -831.633470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.633470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.600763 (E_RNA) where: Base-Base interactions energy: -578.525 where: short stacking energy: -240.213 Base-Backbone interact. energy: -0.116 local terms energy: -253.959672 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -57.215 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1133.228207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.228207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.769714 (E_RNA) where: Base-Base interactions energy: -786.160 where: short stacking energy: -369.087 Base-Backbone interact. energy: -0.347 local terms energy: -347.262838 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -70.299 flat angles C4'-P-C4' energy: -74.245 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -101.207 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1095.652719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.652719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.050666 (E_RNA) where: Base-Base interactions energy: -755.436 where: short stacking energy: -341.895 Base-Backbone interact. energy: -0.264 local terms energy: -340.350833 where: bonds (distance) C4'-P energy: -67.172 bonds (distance) P-C4' energy: -61.067 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -50.595 tors. eta vs tors. theta energy: -97.824 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1067.836233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.836233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.201644 (E_RNA) where: Base-Base interactions energy: -730.000 where: short stacking energy: -337.100 Base-Backbone interact. energy: -0.377 local terms energy: -337.824139 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -71.177 flat angles P-C4'-P energy: -49.976 tors. eta vs tors. theta energy: -101.482 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1055.674110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.674110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.899748 (E_RNA) where: Base-Base interactions energy: -714.305 where: short stacking energy: -343.457 Base-Backbone interact. energy: -0.227 local terms energy: -341.367571 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -74.234 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -96.292 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1036.267903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.267903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.611091 (E_RNA) where: Base-Base interactions energy: -710.479 where: short stacking energy: -316.117 Base-Backbone interact. energy: -1.903 local terms energy: -324.229372 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -96.743 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -977.749651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.749651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.468910 (E_RNA) where: Base-Base interactions energy: -681.057 where: short stacking energy: -310.129 Base-Backbone interact. energy: 0.100 local terms energy: -297.512165 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -90.234 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -975.163392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.163392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.510612 (E_RNA) where: Base-Base interactions energy: -669.772 where: short stacking energy: -305.852 Base-Backbone interact. energy: 0.935 local terms energy: -306.672649 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -70.490 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -90.622 Dist. restrs. and SS energy: 0.347 (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: 178 Temperature: 1.250000 Total energy: -942.468812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.468812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.454521 (E_RNA) where: Base-Base interactions energy: -651.453 where: short stacking energy: -284.085 Base-Backbone interact. energy: -0.770 local terms energy: -291.232191 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -92.802 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -884.059309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.059309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.441416 (E_RNA) where: Base-Base interactions energy: -623.858 where: short stacking energy: -269.441 Base-Backbone interact. energy: -0.959 local terms energy: -261.624120 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -848.241410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.241410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.559955 (E_RNA) where: Base-Base interactions energy: -608.587 where: short stacking energy: -251.978 Base-Backbone interact. energy: -1.850 local terms energy: -239.123027 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -69.501 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: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1139.848398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.848398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.060089 (E_RNA) where: Base-Base interactions energy: -783.685 where: short stacking energy: -358.321 Base-Backbone interact. energy: 0.385 local terms energy: -356.759704 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -66.251 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -53.986 tors. eta vs tors. theta energy: -100.006 Dist. restrs. and SS energy: 0.212 (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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1097.422546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.422546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.695963 (E_RNA) where: Base-Base interactions energy: -745.907 where: short stacking energy: -327.128 Base-Backbone interact. energy: -1.066 local terms energy: -350.722776 where: bonds (distance) C4'-P energy: -71.263 bonds (distance) P-C4' energy: -70.743 flat angles C4'-P-C4' energy: -70.468 flat angles P-C4'-P energy: -47.905 tors. eta vs tors. theta energy: -90.342 Dist. restrs. and SS energy: 0.273 (S_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: 179 Temperature: 1.000000 Total energy: -1091.530548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.530548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.628145 (E_RNA) where: Base-Base interactions energy: -752.936 where: short stacking energy: -358.065 Base-Backbone interact. energy: 0.948 local terms energy: -339.639661 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -66.550 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -103.563 Dist. restrs. and SS energy: 0.098 (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: 179 Temperature: 1.050000 Total energy: -1040.822366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.822366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.182133 (E_RNA) where: Base-Base interactions energy: -702.823 where: short stacking energy: -326.033 Base-Backbone interact. energy: -0.270 local terms energy: -338.088650 where: bonds (distance) C4'-P energy: -69.049 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -91.178 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1019.314430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.314430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.631000 (E_RNA) where: Base-Base interactions energy: -676.802 where: short stacking energy: -309.188 Base-Backbone interact. energy: -0.325 local terms energy: -342.503820 where: bonds (distance) C4'-P energy: -67.117 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -57.578 tors. eta vs tors. theta energy: -89.816 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -996.925890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.925890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.808301 (E_RNA) where: Base-Base interactions energy: -687.198 where: short stacking energy: -316.961 Base-Backbone interact. energy: 0.574 local terms energy: -311.184117 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -67.768 flat angles P-C4'-P energy: -55.159 tors. eta vs tors. theta energy: -88.918 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -964.426913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.426913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.837218 (E_RNA) where: Base-Base interactions energy: -672.060 where: short stacking energy: -304.135 Base-Backbone interact. energy: 1.177 local terms energy: -293.954866 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -94.374 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -914.698731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.698731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.760385 (E_RNA) where: Base-Base interactions energy: -627.002 where: short stacking energy: -278.150 Base-Backbone interact. energy: -0.648 local terms energy: -288.109860 where: bonds (distance) C4'-P energy: -60.826 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -82.197 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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -847.838344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.838344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.003588 (E_RNA) where: Base-Base interactions energy: -595.633 where: short stacking energy: -267.267 Base-Backbone interact. energy: -1.634 local terms energy: -251.736454 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -831.245718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.245718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.805322 (E_RNA) where: Base-Base interactions energy: -586.945 where: short stacking energy: -236.121 Base-Backbone interact. energy: 2.037 local terms energy: -248.896711 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -65.262 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1139.875170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.875170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.309728 (E_RNA) where: Base-Base interactions energy: -791.767 where: short stacking energy: -354.736 Base-Backbone interact. energy: -0.964 local terms energy: -347.577779 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -71.473 flat angles P-C4'-P energy: -47.300 tors. eta vs tors. theta energy: -101.686 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1099.590141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.590141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.010417 (E_RNA) where: Base-Base interactions energy: -760.567 where: short stacking energy: -356.433 Base-Backbone interact. energy: -0.526 local terms energy: -338.916832 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -75.343 flat angles P-C4'-P energy: -54.843 tors. eta vs tors. theta energy: -97.479 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1061.588849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.588849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.864486 (E_RNA) where: Base-Base interactions energy: -720.908 where: short stacking energy: -337.234 Base-Backbone interact. energy: -0.628 local terms energy: -340.328365 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -66.148 flat angles C4'-P-C4' energy: -68.663 flat angles P-C4'-P energy: -51.366 tors. eta vs tors. theta energy: -96.130 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1059.427739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.427739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.677166 (E_RNA) where: Base-Base interactions energy: -739.613 where: short stacking energy: -344.035 Base-Backbone interact. energy: -0.174 local terms energy: -319.890260 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -70.550 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -97.976 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1063.822213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.822213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.010161 (E_RNA) where: Base-Base interactions energy: -730.585 where: short stacking energy: -341.602 Base-Backbone interact. energy: -0.336 local terms energy: -333.088682 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -67.877 flat angles C4'-P-C4' energy: -66.909 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -99.448 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -984.768407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.768407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.369174 (E_RNA) where: Base-Base interactions energy: -671.586 where: short stacking energy: -310.898 Base-Backbone interact. energy: -0.146 local terms energy: -313.637780 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -64.443 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -88.483 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -952.269925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.269925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.749755 (E_RNA) where: Base-Base interactions energy: -659.676 where: short stacking energy: -289.551 Base-Backbone interact. energy: -0.940 local terms energy: -294.134152 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -74.490 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -919.950631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.950631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.642791 (E_RNA) where: Base-Base interactions energy: -617.353 where: short stacking energy: -281.879 Base-Backbone interact. energy: -0.293 local terms energy: -302.996689 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -63.737 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -78.790 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -849.659502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.659502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.537851 (E_RNA) where: Base-Base interactions energy: -570.465 where: short stacking energy: -236.032 Base-Backbone interact. energy: 0.182 local terms energy: -282.254683 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -71.899 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -70.821 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -855.239252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.239252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.079360 (E_RNA) where: Base-Base interactions energy: -624.739 where: short stacking energy: -255.623 Base-Backbone interact. energy: -1.465 local terms energy: -230.875492 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -69.724 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1149.394830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.394830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.685196 (E_RNA) where: Base-Base interactions energy: -785.578 where: short stacking energy: -351.762 Base-Backbone interact. energy: 3.436 local terms energy: -367.542998 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -83.003 flat angles P-C4'-P energy: -59.514 tors. eta vs tors. theta energy: -98.748 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1116.275936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.275936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.875391 (E_RNA) where: Base-Base interactions energy: -779.112 where: short stacking energy: -371.631 Base-Backbone interact. energy: -0.719 local terms energy: -337.044564 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -70.078 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -102.667 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1079.422179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.422179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.075094 (E_RNA) where: Base-Base interactions energy: -732.584 where: short stacking energy: -336.069 Base-Backbone interact. energy: -0.371 local terms energy: -347.119761 where: bonds (distance) C4'-P energy: -68.691 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -98.771 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1069.990551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.990551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.357933 (E_RNA) where: Base-Base interactions energy: -731.143 where: short stacking energy: -336.678 Base-Backbone interact. energy: -1.969 local terms energy: -337.245746 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -74.494 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -95.167 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1034.512865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.512865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.016664 (E_RNA) where: Base-Base interactions energy: -691.528 where: short stacking energy: -331.858 Base-Backbone interact. energy: 0.613 local terms energy: -345.101523 where: bonds (distance) C4'-P energy: -62.015 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -47.613 tors. eta vs tors. theta energy: -100.835 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -992.349375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.349375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.091779 (E_RNA) where: Base-Base interactions energy: -683.278 where: short stacking energy: -293.576 Base-Backbone interact. energy: -0.931 local terms energy: -308.882598 where: bonds (distance) C4'-P energy: -60.937 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -72.454 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -86.309 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -984.657572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.657572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.720087 (E_RNA) where: Base-Base interactions energy: -677.661 where: short stacking energy: -317.203 Base-Backbone interact. energy: -0.197 local terms energy: -307.862226 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -88.449 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -940.918664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.918664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.476626 (E_RNA) where: Base-Base interactions energy: -650.902 where: short stacking energy: -290.232 Base-Backbone interact. energy: -0.755 local terms energy: -289.820200 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -69.104 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -84.011 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -890.361856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.361856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.195114 (E_RNA) where: Base-Base interactions energy: -606.791 where: short stacking energy: -254.635 Base-Backbone interact. energy: -0.716 local terms energy: -283.688479 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -818.743867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.743867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.322973 (E_RNA) where: Base-Base interactions energy: -572.397 where: short stacking energy: -239.489 Base-Backbone interact. energy: 0.206 local terms energy: -248.131442 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -62.113 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1133.415719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.415719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.491582 (E_RNA) where: Base-Base interactions energy: -782.718 where: short stacking energy: -357.675 Base-Backbone interact. energy: 1.228 local terms energy: -352.001232 where: bonds (distance) C4'-P energy: -68.316 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -75.678 flat angles P-C4'-P energy: -49.555 tors. eta vs tors. theta energy: -103.053 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1099.865460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.865460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.697459 (E_RNA) where: Base-Base interactions energy: -760.297 where: short stacking energy: -346.727 Base-Backbone interact. energy: -0.928 local terms energy: -339.472611 where: bonds (distance) C4'-P energy: -67.482 bonds (distance) P-C4' energy: -70.499 flat angles C4'-P-C4' energy: -68.387 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -89.151 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1070.178510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.178510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.690419 (E_RNA) where: Base-Base interactions energy: -725.784 where: short stacking energy: -328.397 Base-Backbone interact. energy: -0.591 local terms energy: -344.315661 where: bonds (distance) C4'-P energy: -60.278 bonds (distance) P-C4' energy: -70.782 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -92.872 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1052.119297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.119297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.380178 (E_RNA) where: Base-Base interactions energy: -706.949 where: short stacking energy: -332.254 Base-Backbone interact. energy: -0.753 local terms energy: -345.678116 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -72.265 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -102.906 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1019.751834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.751834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.365717 (E_RNA) where: Base-Base interactions energy: -705.537 where: short stacking energy: -317.662 Base-Backbone interact. energy: 0.752 local terms energy: -315.580624 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -91.400 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -968.315547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.315547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.893445 (E_RNA) where: Base-Base interactions energy: -666.403 where: short stacking energy: -290.403 Base-Backbone interact. energy: 0.040 local terms energy: -302.530939 where: bonds (distance) C4'-P energy: -56.966 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -78.565 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -991.637872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.637872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.946789 (E_RNA) where: Base-Base interactions energy: -685.902 where: short stacking energy: -307.910 Base-Backbone interact. energy: 1.452 local terms energy: -307.496362 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -83.202 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -938.107019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.107019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.572701 (E_RNA) where: Base-Base interactions energy: -664.822 where: short stacking energy: -284.731 Base-Backbone interact. energy: -0.742 local terms energy: -273.008803 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -65.299 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -872.511697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.511697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.164327 (E_RNA) where: Base-Base interactions energy: -605.510 where: short stacking energy: -263.875 Base-Backbone interact. energy: 1.712 local terms energy: -272.366917 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -824.676833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.676833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.402609 (E_RNA) where: Base-Base interactions energy: -574.862 where: short stacking energy: -236.458 Base-Backbone interact. energy: -0.832 local terms energy: -251.708892 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1121.577012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.577012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.748482 (E_RNA) where: Base-Base interactions energy: -772.942 where: short stacking energy: -353.064 Base-Backbone interact. energy: -0.463 local terms energy: -348.343385 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -75.200 flat angles P-C4'-P energy: -52.549 tors. eta vs tors. theta energy: -102.252 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1096.067560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.067560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.523579 (E_RNA) where: Base-Base interactions energy: -753.356 where: short stacking energy: -341.146 Base-Backbone interact. energy: -0.328 local terms energy: -342.840087 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -73.770 flat angles P-C4'-P energy: -57.234 tors. eta vs tors. theta energy: -88.237 Dist. restrs. and SS energy: 0.456 (S_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: -1081.772228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.772228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.945535 (E_RNA) where: Base-Base interactions energy: -730.359 where: short stacking energy: -344.968 Base-Backbone interact. energy: -0.490 local terms energy: -351.096199 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -70.834 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -99.894 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1079.727687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.727687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.405156 (E_RNA) where: Base-Base interactions energy: -722.809 where: short stacking energy: -332.897 Base-Backbone interact. energy: -0.066 local terms energy: -357.530396 where: bonds (distance) C4'-P energy: -64.847 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -73.100 flat angles P-C4'-P energy: -56.868 tors. eta vs tors. theta energy: -101.672 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1054.560932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.560932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.925735 (E_RNA) where: Base-Base interactions energy: -717.083 where: short stacking energy: -327.550 Base-Backbone interact. energy: -0.273 local terms energy: -337.569503 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -64.509 flat angles C4'-P-C4' energy: -70.952 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -95.798 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -971.712270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.712270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.327502 (E_RNA) where: Base-Base interactions energy: -676.659 where: short stacking energy: -293.224 Base-Backbone interact. energy: 0.100 local terms energy: -295.768989 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -62.361 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -77.137 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -961.906777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.906777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.728576 (E_RNA) where: Base-Base interactions energy: -662.606 where: short stacking energy: -287.142 Base-Backbone interact. energy: -0.420 local terms energy: -299.703325 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -86.652 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -930.060145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.060145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.610864 (E_RNA) where: Base-Base interactions energy: -638.308 where: short stacking energy: -277.093 Base-Backbone interact. energy: 1.869 local terms energy: -294.171881 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -77.609 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -842.750801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.750801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.906393 (E_RNA) where: Base-Base interactions energy: -592.872 where: short stacking energy: -258.546 Base-Backbone interact. energy: 0.111 local terms energy: -254.146135 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -831.039223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.039223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.636024 (E_RNA) where: Base-Base interactions energy: -568.702 where: short stacking energy: -248.459 Base-Backbone interact. energy: -0.411 local terms energy: -263.522878 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1172.999350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.999350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.360045 (E_RNA) where: Base-Base interactions energy: -804.984 where: short stacking energy: -379.604 Base-Backbone interact. energy: -0.351 local terms energy: -368.024848 where: bonds (distance) C4'-P energy: -64.679 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -76.215 flat angles P-C4'-P energy: -56.024 tors. eta vs tors. theta energy: -102.683 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1104.712872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.712872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.856372 (E_RNA) where: Base-Base interactions energy: -752.564 where: short stacking energy: -343.758 Base-Backbone interact. energy: -1.176 local terms energy: -351.116729 where: bonds (distance) C4'-P energy: -70.721 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -74.281 flat angles P-C4'-P energy: -49.969 tors. eta vs tors. theta energy: -98.665 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1072.213229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.213229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.735283 (E_RNA) where: Base-Base interactions energy: -735.159 where: short stacking energy: -330.050 Base-Backbone interact. energy: 0.107 local terms energy: -337.683096 where: bonds (distance) C4'-P energy: -61.920 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -74.582 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -93.101 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1071.832458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.832458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.604904 (E_RNA) where: Base-Base interactions energy: -725.046 where: short stacking energy: -338.766 Base-Backbone interact. energy: 1.299 local terms energy: -348.857431 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -62.478 flat angles C4'-P-C4' energy: -79.061 flat angles P-C4'-P energy: -49.021 tors. eta vs tors. theta energy: -94.668 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1059.029931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.029931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.522903 (E_RNA) where: Base-Base interactions energy: -724.864 where: short stacking energy: -327.367 Base-Backbone interact. energy: -0.441 local terms energy: -334.218465 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -69.264 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -99.663 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -986.665843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.665843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.103052 (E_RNA) where: Base-Base interactions energy: -678.681 where: short stacking energy: -310.368 Base-Backbone interact. energy: -1.174 local terms energy: -307.247908 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -87.825 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -959.169854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.169854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.463928 (E_RNA) where: Base-Base interactions energy: -647.728 where: short stacking energy: -278.887 Base-Backbone interact. energy: 6.140 local terms energy: -317.875219 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -52.811 tors. eta vs tors. theta energy: -78.701 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -898.791579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.791579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.645722 (E_RNA) where: Base-Base interactions energy: -622.800 where: short stacking energy: -270.338 Base-Backbone interact. energy: -0.327 local terms energy: -276.518615 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -71.859 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -870.205936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.205936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.716275 (E_RNA) where: Base-Base interactions energy: -606.129 where: short stacking energy: -249.384 Base-Backbone interact. energy: -1.797 local terms energy: -262.789935 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -835.186392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.186392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.615743 (E_RNA) where: Base-Base interactions energy: -592.984 where: short stacking energy: -255.564 Base-Backbone interact. energy: -0.003 local terms energy: -244.628752 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1152.971181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.971181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.609697 (E_RNA) where: Base-Base interactions energy: -785.886 where: short stacking energy: -364.358 Base-Backbone interact. energy: -2.429 local terms energy: -365.294727 where: bonds (distance) C4'-P energy: -70.244 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -54.326 tors. eta vs tors. theta energy: -103.918 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1105.303019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.303019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.566260 (E_RNA) where: Base-Base interactions energy: -766.330 where: short stacking energy: -347.991 Base-Backbone interact. energy: -0.458 local terms energy: -338.778078 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -71.579 flat angles P-C4'-P energy: -54.180 tors. eta vs tors. theta energy: -95.359 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1076.726379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.726379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.769995 (E_RNA) where: Base-Base interactions energy: -731.046 where: short stacking energy: -345.870 Base-Backbone interact. energy: -0.719 local terms energy: -345.004511 where: bonds (distance) C4'-P energy: -63.012 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -74.797 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -96.532 Dist. restrs. and SS energy: 0.044 (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: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1066.211930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.211930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.442179 (E_RNA) where: Base-Base interactions energy: -736.023 where: short stacking energy: -333.545 Base-Backbone interact. energy: -0.621 local terms energy: -329.798514 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -69.953 flat angles P-C4'-P energy: -53.061 tors. eta vs tors. theta energy: -96.741 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1045.088291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.088291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.368782 (E_RNA) where: Base-Base interactions energy: -721.646 where: short stacking energy: -336.214 Base-Backbone interact. energy: -0.447 local terms energy: -323.275096 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -71.386 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -95.664 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -997.682099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.682099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.308172 (E_RNA) where: Base-Base interactions energy: -688.121 where: short stacking energy: -292.942 Base-Backbone interact. energy: -0.562 local terms energy: -309.624780 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -64.107 flat angles P-C4'-P energy: -53.879 tors. eta vs tors. theta energy: -84.777 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -956.485315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.485315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.160900 (E_RNA) where: Base-Base interactions energy: -649.639 where: short stacking energy: -288.139 Base-Backbone interact. energy: -0.859 local terms energy: -306.662879 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -66.505 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -86.903 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -878.773668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.773668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.369871 (E_RNA) where: Base-Base interactions energy: -595.500 where: short stacking energy: -254.514 Base-Backbone interact. energy: -0.740 local terms energy: -283.130693 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -868.442257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.442257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.092040 (E_RNA) where: Base-Base interactions energy: -599.697 where: short stacking energy: -253.734 Base-Backbone interact. energy: -1.768 local terms energy: -268.627113 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -841.679583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.679583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.961563 (E_RNA) where: Base-Base interactions energy: -579.918 where: short stacking energy: -248.488 Base-Backbone interact. energy: -1.504 local terms energy: -260.539948 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -65.764 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -73.482 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1155.794360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.794360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.302954 (E_RNA) where: Base-Base interactions energy: -796.434 where: short stacking energy: -374.054 Base-Backbone interact. energy: 1.066 local terms energy: -360.934548 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -62.533 flat angles C4'-P-C4' energy: -79.111 flat angles P-C4'-P energy: -54.342 tors. eta vs tors. theta energy: -104.845 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1118.956514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.956514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.577182 (E_RNA) where: Base-Base interactions energy: -783.358 where: short stacking energy: -364.070 Base-Backbone interact. energy: -0.524 local terms energy: -335.694646 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -52.271 tors. eta vs tors. theta energy: -98.653 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1074.290642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.290642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.833537 (E_RNA) where: Base-Base interactions energy: -716.676 where: short stacking energy: -344.006 Base-Backbone interact. energy: -0.140 local terms energy: -358.017435 where: bonds (distance) C4'-P energy: -65.773 bonds (distance) P-C4' energy: -72.285 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -95.248 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1085.106331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.106331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.545818 (E_RNA) where: Base-Base interactions energy: -742.870 where: short stacking energy: -343.285 Base-Backbone interact. energy: 1.220 local terms energy: -343.896554 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -75.232 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -101.820 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1018.112179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.112179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.373416 (E_RNA) where: Base-Base interactions energy: -705.033 where: short stacking energy: -323.154 Base-Backbone interact. energy: -0.240 local terms energy: -313.101124 where: bonds (distance) C4'-P energy: -60.832 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -88.087 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1018.063825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.063825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.546122 (E_RNA) where: Base-Base interactions energy: -699.316 where: short stacking energy: -318.952 Base-Backbone interact. energy: -0.430 local terms energy: -318.800511 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -62.559 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -89.194 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -914.726160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.726160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.448388 (E_RNA) where: Base-Base interactions energy: -626.500 where: short stacking energy: -273.019 Base-Backbone interact. energy: -0.804 local terms energy: -288.144092 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -940.390566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.390566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.885654 (E_RNA) where: Base-Base interactions energy: -669.673 where: short stacking energy: -303.284 Base-Backbone interact. energy: 0.654 local terms energy: -271.867256 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -876.827184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.827184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.074200 (E_RNA) where: Base-Base interactions energy: -602.746 where: short stacking energy: -268.746 Base-Backbone interact. energy: -2.317 local terms energy: -273.010569 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -66.883 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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -852.180425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.180425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.294253 (E_RNA) where: Base-Base interactions energy: -589.761 where: short stacking energy: -248.356 Base-Backbone interact. energy: -1.354 local terms energy: -262.179159 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1135.779657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.779657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.008118 (E_RNA) where: Base-Base interactions energy: -781.335 where: short stacking energy: -362.800 Base-Backbone interact. energy: -2.074 local terms energy: -352.598731 where: bonds (distance) C4'-P energy: -65.754 bonds (distance) P-C4' energy: -63.102 flat angles C4'-P-C4' energy: -74.555 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -97.131 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1126.339757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.339757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.376074 (E_RNA) where: Base-Base interactions energy: -774.700 where: short stacking energy: -340.003 Base-Backbone interact. energy: -0.498 local terms energy: -351.178051 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -73.948 flat angles P-C4'-P energy: -57.741 tors. eta vs tors. theta energy: -96.804 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1075.168485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.168485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.701545 (E_RNA) where: Base-Base interactions energy: -724.940 where: short stacking energy: -346.998 Base-Backbone interact. energy: -0.129 local terms energy: -350.631800 where: bonds (distance) C4'-P energy: -71.063 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -69.905 flat angles P-C4'-P energy: -50.246 tors. eta vs tors. theta energy: -101.542 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1053.613510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.613510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.482053 (E_RNA) where: Base-Base interactions energy: -709.210 where: short stacking energy: -311.331 Base-Backbone interact. energy: -0.839 local terms energy: -344.432940 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -64.182 flat angles C4'-P-C4' energy: -73.195 flat angles P-C4'-P energy: -53.267 tors. eta vs tors. theta energy: -91.819 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1027.706960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.706960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.517317 (E_RNA) where: Base-Base interactions energy: -701.145 where: short stacking energy: -307.671 Base-Backbone interact. energy: 0.148 local terms energy: -327.520175 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -65.054 flat angles C4'-P-C4' energy: -68.356 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -93.300 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -980.427376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.427376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.512893 (E_RNA) where: Base-Base interactions energy: -677.307 where: short stacking energy: -294.635 Base-Backbone interact. energy: 0.143 local terms energy: -305.348514 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -81.971 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -926.494090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.494090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.843595 (E_RNA) where: Base-Base interactions energy: -634.392 where: short stacking energy: -278.690 Base-Backbone interact. energy: -0.452 local terms energy: -291.999726 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -69.637 flat angles P-C4'-P energy: -47.684 tors. eta vs tors. theta energy: -70.028 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -959.079949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.079949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.852040 (E_RNA) where: Base-Base interactions energy: -662.141 where: short stacking energy: -318.732 Base-Backbone interact. energy: -0.682 local terms energy: -298.029553 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -64.701 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -90.461 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -895.510812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.510812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.302412 (E_RNA) where: Base-Base interactions energy: -607.723 where: short stacking energy: -271.309 Base-Backbone interact. energy: -1.184 local terms energy: -287.395443 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -68.279 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -829.948682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.948682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.572382 (E_RNA) where: Base-Base interactions energy: -578.806 where: short stacking energy: -248.954 Base-Backbone interact. energy: -0.948 local terms energy: -250.817682 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -57.291 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1137.784612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.784612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.564467 (E_RNA) where: Base-Base interactions energy: -774.498 where: short stacking energy: -363.782 Base-Backbone interact. energy: -1.262 local terms energy: -362.805373 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -72.347 flat angles C4'-P-C4' energy: -74.014 flat angles P-C4'-P energy: -51.522 tors. eta vs tors. theta energy: -107.148 Dist. restrs. and SS energy: 0.780 (S_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: 188 Temperature: 0.950000 Total energy: -1115.115266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.115266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.509148 (E_RNA) where: Base-Base interactions energy: -763.465 where: short stacking energy: -343.543 Base-Backbone interact. energy: -0.928 local terms energy: -351.116402 where: bonds (distance) C4'-P energy: -65.498 bonds (distance) P-C4' energy: -67.922 flat angles C4'-P-C4' energy: -74.310 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -96.127 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1096.929315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.929315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.164813 (E_RNA) where: Base-Base interactions energy: -740.064 where: short stacking energy: -342.742 Base-Backbone interact. energy: -0.442 local terms energy: -356.658678 where: bonds (distance) C4'-P energy: -59.721 bonds (distance) P-C4' energy: -60.425 flat angles C4'-P-C4' energy: -75.295 flat angles P-C4'-P energy: -54.802 tors. eta vs tors. theta energy: -106.416 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1051.571693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.571693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.145017 (E_RNA) where: Base-Base interactions energy: -708.520 where: short stacking energy: -325.404 Base-Backbone interact. energy: -0.193 local terms energy: -344.431366 where: bonds (distance) C4'-P energy: -63.610 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -73.396 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -93.941 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1016.743458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.743458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.002743 (E_RNA) where: Base-Base interactions energy: -701.124 where: short stacking energy: -328.349 Base-Backbone interact. energy: 1.015 local terms energy: -316.893842 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -53.449 tors. eta vs tors. theta energy: -88.814 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1000.100680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.100680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.129605 (E_RNA) where: Base-Base interactions energy: -693.024 where: short stacking energy: -301.877 Base-Backbone interact. energy: -0.653 local terms energy: -307.452095 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -85.294 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -913.873509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.873509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.336948 (E_RNA) where: Base-Base interactions energy: -609.780 where: short stacking energy: -266.675 Base-Backbone interact. energy: -2.335 local terms energy: -303.222043 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -66.331 flat angles C4'-P-C4' energy: -64.265 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -80.390 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -936.532467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.532467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.207179 (E_RNA) where: Base-Base interactions energy: -631.229 where: short stacking energy: -281.681 Base-Backbone interact. energy: -0.771 local terms energy: -305.207314 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -84.910 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -885.498426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.498426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.515985 (E_RNA) where: Base-Base interactions energy: -614.969 where: short stacking energy: -269.695 Base-Backbone interact. energy: -0.368 local terms energy: -271.179438 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -85.453 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -838.525243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.525243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.206758 (E_RNA) where: Base-Base interactions energy: -561.873 where: short stacking energy: -263.143 Base-Backbone interact. energy: 1.026 local terms energy: -280.359900 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -67.589 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -75.980 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1136.113315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.113315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.423888 (E_RNA) where: Base-Base interactions energy: -758.089 where: short stacking energy: -359.584 Base-Backbone interact. energy: -2.785 local terms energy: -375.549231 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -69.440 flat angles C4'-P-C4' energy: -77.576 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -112.466 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1103.224202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.224202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.617687 (E_RNA) where: Base-Base interactions energy: -751.769 where: short stacking energy: -349.431 Base-Backbone interact. energy: -1.162 local terms energy: -350.686872 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -51.770 tors. eta vs tors. theta energy: -101.462 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1125.377144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.377144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.565826 (E_RNA) where: Base-Base interactions energy: -769.156 where: short stacking energy: -352.179 Base-Backbone interact. energy: -0.848 local terms energy: -355.562520 where: bonds (distance) C4'-P energy: -60.640 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -105.279 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1049.254208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.254208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.726001 (E_RNA) where: Base-Base interactions energy: -724.420 where: short stacking energy: -331.279 Base-Backbone interact. energy: 0.073 local terms energy: -325.379225 where: bonds (distance) C4'-P energy: -60.433 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -75.211 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -90.551 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1012.809235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.809235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.694017 (E_RNA) where: Base-Base interactions energy: -688.425 where: short stacking energy: -308.678 Base-Backbone interact. energy: -0.372 local terms energy: -324.897021 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -66.720 flat angles C4'-P-C4' energy: -71.472 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -85.630 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -988.206261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.206261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.813182 (E_RNA) where: Base-Base interactions energy: -680.798 where: short stacking energy: -283.279 Base-Backbone interact. energy: 0.776 local terms energy: -311.791916 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -73.498 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -886.942067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.942067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.636569 (E_RNA) where: Base-Base interactions energy: -612.689 where: short stacking energy: -258.573 Base-Backbone interact. energy: 1.537 local terms energy: -276.484683 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -939.156049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.156049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.427788 (E_RNA) where: Base-Base interactions energy: -648.222 where: short stacking energy: -286.361 Base-Backbone interact. energy: 3.167 local terms energy: -295.372506 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -59.578 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -76.183 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -890.037885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.037885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.090521 (E_RNA) where: Base-Base interactions energy: -623.481 where: short stacking energy: -262.493 Base-Backbone interact. energy: -0.415 local terms energy: -270.194839 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -76.144 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -842.798367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.798367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.830912 (E_RNA) where: Base-Base interactions energy: -582.254 where: short stacking energy: -263.701 Base-Backbone interact. energy: 1.428 local terms energy: -266.005173 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -71.771 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: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1134.929222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.929222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.402898 (E_RNA) where: Base-Base interactions energy: -773.075 where: short stacking energy: -372.730 Base-Backbone interact. energy: -0.434 local terms energy: -361.893102 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -73.362 flat angles C4'-P-C4' energy: -71.481 flat angles P-C4'-P energy: -47.693 tors. eta vs tors. theta energy: -109.311 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1110.574087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.574087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.765429 (E_RNA) where: Base-Base interactions energy: -749.494 where: short stacking energy: -361.310 Base-Backbone interact. energy: -0.947 local terms energy: -360.324388 where: bonds (distance) C4'-P energy: -66.008 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -79.388 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -105.832 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1101.380684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.380684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.152966 (E_RNA) where: Base-Base interactions energy: -753.732 where: short stacking energy: -350.435 Base-Backbone interact. energy: 0.358 local terms energy: -348.778872 where: bonds (distance) C4'-P energy: -64.093 bonds (distance) P-C4' energy: -68.482 flat angles C4'-P-C4' energy: -72.415 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -99.664 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1065.793582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.793582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.674857 (E_RNA) where: Base-Base interactions energy: -729.212 where: short stacking energy: -330.619 Base-Backbone interact. energy: -2.112 local terms energy: -335.350309 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -70.280 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -93.885 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1023.564190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.564190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.040949 (E_RNA) where: Base-Base interactions energy: -707.063 where: short stacking energy: -322.130 Base-Backbone interact. energy: -0.006 local terms energy: -316.972091 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -90.543 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1002.482342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.482342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.922046 (E_RNA) where: Base-Base interactions energy: -690.755 where: short stacking energy: -320.892 Base-Backbone interact. energy: 0.781 local terms energy: -312.948237 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -69.460 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -89.720 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -961.817020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.817020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.312396 (E_RNA) where: Base-Base interactions energy: -666.469 where: short stacking energy: -302.155 Base-Backbone interact. energy: -0.316 local terms energy: -295.527720 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -81.483 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -873.786732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.786732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.849948 (E_RNA) where: Base-Base interactions energy: -609.296 where: short stacking energy: -252.637 Base-Backbone interact. energy: 1.854 local terms energy: -269.407932 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -74.286 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -937.275506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.275506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.020602 (E_RNA) where: Base-Base interactions energy: -654.086 where: short stacking energy: -288.484 Base-Backbone interact. energy: -0.126 local terms energy: -283.808765 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -86.100 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -871.620078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.620078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.442721 (E_RNA) where: Base-Base interactions energy: -608.367 where: short stacking energy: -270.239 Base-Backbone interact. energy: -0.206 local terms energy: -263.869448 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -72.058 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1149.692764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.692764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.211380 (E_RNA) where: Base-Base interactions energy: -783.298 where: short stacking energy: -385.808 Base-Backbone interact. energy: -0.687 local terms energy: -366.226725 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -73.517 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: -107.180 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1128.087678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.087678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.363655 (E_RNA) where: Base-Base interactions energy: -769.019 where: short stacking energy: -352.670 Base-Backbone interact. energy: -0.025 local terms energy: -359.319565 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -55.409 tors. eta vs tors. theta energy: -104.148 Dist. restrs. and SS energy: 0.276 (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: 191 Temperature: 1.000000 Total energy: -1086.606302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.606302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.061851 (E_RNA) where: Base-Base interactions energy: -746.562 where: short stacking energy: -352.100 Base-Backbone interact. energy: -0.034 local terms energy: -340.465493 where: bonds (distance) C4'-P energy: -57.736 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -104.502 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1051.556746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.556746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.509317 (E_RNA) where: Base-Base interactions energy: -722.673 where: short stacking energy: -334.191 Base-Backbone interact. energy: -0.921 local terms energy: -328.916120 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -68.111 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -92.301 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1023.566115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.566115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.998991 (E_RNA) where: Base-Base interactions energy: -713.934 where: short stacking energy: -331.555 Base-Backbone interact. energy: 1.131 local terms energy: -311.196521 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -68.686 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -91.145 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1010.655320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.655320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.065377 (E_RNA) where: Base-Base interactions energy: -694.065 where: short stacking energy: -315.109 Base-Backbone interact. energy: -0.252 local terms energy: -316.748238 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -68.827 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -88.059 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -984.529086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.529086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.501395 (E_RNA) where: Base-Base interactions energy: -676.879 where: short stacking energy: -314.524 Base-Backbone interact. energy: 0.091 local terms energy: -308.713104 where: bonds (distance) C4'-P energy: -64.082 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -70.202 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -84.420 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -990.201758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.201758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.883788 (E_RNA) where: Base-Base interactions energy: -688.171 where: short stacking energy: -317.814 Base-Backbone interact. energy: -0.278 local terms energy: -302.435145 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -70.440 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -89.706 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -845.035375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.035375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.052465 (E_RNA) where: Base-Base interactions energy: -585.734 where: short stacking energy: -244.272 Base-Backbone interact. energy: 3.265 local terms energy: -266.582800 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -856.368909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.368909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.749266 (E_RNA) where: Base-Base interactions energy: -582.968 where: short stacking energy: -237.775 Base-Backbone interact. energy: -0.544 local terms energy: -277.237228 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1146.399820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.399820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.511153 (E_RNA) where: Base-Base interactions energy: -769.211 where: short stacking energy: -369.606 Base-Backbone interact. energy: -1.410 local terms energy: -375.890106 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -72.000 flat angles C4'-P-C4' energy: -80.271 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -110.550 Dist. restrs. and SS energy: 0.111 (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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1121.305515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.305515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.948174 (E_RNA) where: Base-Base interactions energy: -770.727 where: short stacking energy: -364.546 Base-Backbone interact. energy: -0.628 local terms energy: -350.592985 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -74.029 flat angles P-C4'-P energy: -56.185 tors. eta vs tors. theta energy: -106.905 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1095.216232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.216232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.438185 (E_RNA) where: Base-Base interactions energy: -744.755 where: short stacking energy: -346.766 Base-Backbone interact. energy: 0.507 local terms energy: -351.190429 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -69.710 flat angles C4'-P-C4' energy: -69.311 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -102.469 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1037.765433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.765433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.148794 (E_RNA) where: Base-Base interactions energy: -691.156 where: short stacking energy: -320.013 Base-Backbone interact. energy: -0.421 local terms energy: -346.571739 where: bonds (distance) C4'-P energy: -69.928 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -55.134 tors. eta vs tors. theta energy: -93.712 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1020.440857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.440857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.275845 (E_RNA) where: Base-Base interactions energy: -720.494 where: short stacking energy: -313.747 Base-Backbone interact. energy: -1.869 local terms energy: -298.912427 where: bonds (distance) C4'-P energy: -56.592 bonds (distance) P-C4' energy: -64.166 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -82.970 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -994.781615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.781615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.900457 (E_RNA) where: Base-Base interactions energy: -705.001 where: short stacking energy: -293.239 Base-Backbone interact. energy: 0.483 local terms energy: -291.382953 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -87.252 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -983.918500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.918500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.082691 (E_RNA) where: Base-Base interactions energy: -687.183 where: short stacking energy: -324.210 Base-Backbone interact. energy: -0.472 local terms energy: -296.428362 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -67.483 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -85.215 Dist. restrs. and SS energy: 0.164 (S_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: 192 Temperature: 1.250000 Total energy: -940.289487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.289487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.995300 (E_RNA) where: Base-Base interactions energy: -644.910 where: short stacking energy: -284.662 Base-Backbone interact. energy: -0.761 local terms energy: -297.324442 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -52.551 tors. eta vs tors. theta energy: -82.444 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -886.274206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.274206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.478702 (E_RNA) where: Base-Base interactions energy: -615.736 where: short stacking energy: -284.466 Base-Backbone interact. energy: 0.235 local terms energy: -274.978451 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -68.397 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: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -816.787669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.787669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.118377 (E_RNA) where: Base-Base interactions energy: -567.171 where: short stacking energy: -243.758 Base-Backbone interact. energy: -1.011 local terms energy: -251.937105 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -66.418 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: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1144.634854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.634854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.953552 (E_RNA) where: Base-Base interactions energy: -798.704 where: short stacking energy: -378.961 Base-Backbone interact. energy: 0.880 local terms energy: -347.129121 where: bonds (distance) C4'-P energy: -62.749 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -71.348 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -107.325 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1113.202025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.202025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.474600 (E_RNA) where: Base-Base interactions energy: -765.855 where: short stacking energy: -367.500 Base-Backbone interact. energy: -0.410 local terms energy: -347.209672 where: bonds (distance) C4'-P energy: -58.655 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -73.236 flat angles P-C4'-P energy: -49.929 tors. eta vs tors. theta energy: -106.287 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1101.758108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.758108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.436896 (E_RNA) where: Base-Base interactions energy: -742.857 where: short stacking energy: -351.270 Base-Backbone interact. energy: -0.481 local terms energy: -359.098147 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -65.348 flat angles C4'-P-C4' energy: -84.067 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -104.003 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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1072.205538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.205538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.661674 (E_RNA) where: Base-Base interactions energy: -742.411 where: short stacking energy: -350.174 Base-Backbone interact. energy: -0.108 local terms energy: -330.142652 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -57.143 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -46.815 tors. eta vs tors. theta energy: -104.680 Dist. restrs. and SS energy: 0.456 (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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1022.263250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.263250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.164021 (E_RNA) where: Base-Base interactions energy: -695.808 where: short stacking energy: -332.354 Base-Backbone interact. energy: -0.283 local terms energy: -327.073687 where: bonds (distance) C4'-P energy: -64.291 bonds (distance) P-C4' energy: -62.541 flat angles C4'-P-C4' energy: -69.506 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -91.185 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1033.609803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.609803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.435729 (E_RNA) where: Base-Base interactions energy: -707.693 where: short stacking energy: -311.524 Base-Backbone interact. energy: -0.905 local terms energy: -325.837649 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -92.698 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -976.836852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.836852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.285035 (E_RNA) where: Base-Base interactions energy: -654.454 where: short stacking energy: -282.310 Base-Backbone interact. energy: -0.944 local terms energy: -321.887170 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -84.816 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -987.534405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.534405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.118105 (E_RNA) where: Base-Base interactions energy: -687.151 where: short stacking energy: -315.268 Base-Backbone interact. energy: -0.795 local terms energy: -301.171341 where: bonds (distance) C4'-P energy: -62.929 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -88.056 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -898.153219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.153219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.144716 (E_RNA) where: Base-Base interactions energy: -623.578 where: short stacking energy: -291.181 Base-Backbone interact. energy: 0.346 local terms energy: -275.912593 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -87.155 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -799.105173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.105173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.950022 (E_RNA) where: Base-Base interactions energy: -560.846 where: short stacking energy: -247.414 Base-Backbone interact. energy: -0.880 local terms energy: -246.223980 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1136.277910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.277910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.608179 (E_RNA) where: Base-Base interactions energy: -770.714 where: short stacking energy: -371.574 Base-Backbone interact. energy: -0.437 local terms energy: -365.457417 where: bonds (distance) C4'-P energy: -65.765 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -81.414 flat angles P-C4'-P energy: -53.868 tors. eta vs tors. theta energy: -107.380 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1115.962888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.962888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.224282 (E_RNA) where: Base-Base interactions energy: -758.370 where: short stacking energy: -361.121 Base-Backbone interact. energy: -0.960 local terms energy: -356.894603 where: bonds (distance) C4'-P energy: -65.303 bonds (distance) P-C4' energy: -70.758 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -106.533 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1094.002741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.002741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.224226 (E_RNA) where: Base-Base interactions energy: -748.589 where: short stacking energy: -354.923 Base-Backbone interact. energy: -0.037 local terms energy: -345.598900 where: bonds (distance) C4'-P energy: -67.102 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -104.336 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1059.179574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.179574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.769408 (E_RNA) where: Base-Base interactions energy: -718.462 where: short stacking energy: -325.712 Base-Backbone interact. energy: -0.623 local terms energy: -340.685081 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -72.493 flat angles P-C4'-P energy: -48.701 tors. eta vs tors. theta energy: -103.864 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1033.503191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.503191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.957620 (E_RNA) where: Base-Base interactions energy: -711.832 where: short stacking energy: -313.587 Base-Backbone interact. energy: -0.960 local terms energy: -321.164990 where: bonds (distance) C4'-P energy: -63.116 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -89.846 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1008.710958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.710958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.239043 (E_RNA) where: Base-Base interactions energy: -687.542 where: short stacking energy: -312.817 Base-Backbone interact. energy: -0.346 local terms energy: -321.351147 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -65.410 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -91.840 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -985.279448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.279448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.781578 (E_RNA) where: Base-Base interactions energy: -684.130 where: short stacking energy: -303.516 Base-Backbone interact. energy: -0.950 local terms energy: -300.701198 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -59.425 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -80.628 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -951.674687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.674687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.589009 (E_RNA) where: Base-Base interactions energy: -660.356 where: short stacking energy: -299.236 Base-Backbone interact. energy: -0.121 local terms energy: -292.112691 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -83.667 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -846.904834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.904834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.679754 (E_RNA) where: Base-Base interactions energy: -593.660 where: short stacking energy: -236.909 Base-Backbone interact. energy: 1.960 local terms energy: -263.979742 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -844.510175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.510175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.001318 (E_RNA) where: Base-Base interactions energy: -595.137 where: short stacking energy: -252.714 Base-Backbone interact. energy: 1.491 local terms energy: -251.355460 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -67.089 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1130.764613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.764613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.170339 (E_RNA) where: Base-Base interactions energy: -768.677 where: short stacking energy: -372.085 Base-Backbone interact. energy: -0.355 local terms energy: -362.138433 where: bonds (distance) C4'-P energy: -65.403 bonds (distance) P-C4' energy: -65.057 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -108.577 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1110.350942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.350942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.916691 (E_RNA) where: Base-Base interactions energy: -756.895 where: short stacking energy: -355.991 Base-Backbone interact. energy: -0.716 local terms energy: -353.305607 where: bonds (distance) C4'-P energy: -64.381 bonds (distance) P-C4' energy: -67.412 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -50.976 tors. eta vs tors. theta energy: -96.808 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1084.945131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.945131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.283911 (E_RNA) where: Base-Base interactions energy: -749.442 where: short stacking energy: -357.984 Base-Backbone interact. energy: -1.150 local terms energy: -334.691720 where: bonds (distance) C4'-P energy: -63.351 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -50.572 tors. eta vs tors. theta energy: -98.821 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1047.774661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.774661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.412349 (E_RNA) where: Base-Base interactions energy: -728.541 where: short stacking energy: -329.518 Base-Backbone interact. energy: 0.301 local terms energy: -320.171626 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -87.922 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1048.992277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.992277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.499606 (E_RNA) where: Base-Base interactions energy: -715.564 where: short stacking energy: -334.954 Base-Backbone interact. energy: -0.985 local terms energy: -332.950508 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -64.030 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -52.478 tors. eta vs tors. theta energy: -88.168 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1005.188440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.188440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.603828 (E_RNA) where: Base-Base interactions energy: -678.875 where: short stacking energy: -292.733 Base-Backbone interact. energy: -0.739 local terms energy: -326.989324 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -71.699 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -87.275 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -945.224955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.224955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.896436 (E_RNA) where: Base-Base interactions energy: -658.834 where: short stacking energy: -288.592 Base-Backbone interact. energy: -0.861 local terms energy: -286.201369 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -71.165 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -76.158 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -899.250367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.250367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.485213 (E_RNA) where: Base-Base interactions energy: -629.781 where: short stacking energy: -283.403 Base-Backbone interact. energy: 0.330 local terms energy: -271.034547 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -64.386 flat angles C4'-P-C4' energy: -67.058 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -843.047544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.047544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.422634 (E_RNA) where: Base-Base interactions energy: -587.743 where: short stacking energy: -261.817 Base-Backbone interact. energy: -0.642 local terms energy: -259.037571 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -822.850617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.850617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.651988 (E_RNA) where: Base-Base interactions energy: -592.413 where: short stacking energy: -249.949 Base-Backbone interact. energy: -0.786 local terms energy: -234.452776 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1134.620335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.620335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.192986 (E_RNA) where: Base-Base interactions energy: -758.706 where: short stacking energy: -359.119 Base-Backbone interact. energy: -0.325 local terms energy: -376.162263 where: bonds (distance) C4'-P energy: -70.150 bonds (distance) P-C4' energy: -73.265 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -105.576 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1113.235895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.235895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.910571 (E_RNA) where: Base-Base interactions energy: -750.210 where: short stacking energy: -364.690 Base-Backbone interact. energy: -0.942 local terms energy: -362.758896 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -73.841 flat angles P-C4'-P energy: -53.103 tors. eta vs tors. theta energy: -105.853 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1060.638755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.638755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.810895 (E_RNA) where: Base-Base interactions energy: -738.531 where: short stacking energy: -327.922 Base-Backbone interact. energy: 0.921 local terms energy: -323.200726 where: bonds (distance) C4'-P energy: -60.342 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -89.418 Dist. restrs. and SS energy: 0.172 (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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1050.127095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.127095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.632780 (E_RNA) where: Base-Base interactions energy: -705.867 where: short stacking energy: -316.693 Base-Backbone interact. energy: -1.853 local terms energy: -342.912624 where: bonds (distance) C4'-P energy: -64.396 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -73.622 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -92.760 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1027.701868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.701868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.267643 (E_RNA) where: Base-Base interactions energy: -724.242 where: short stacking energy: -332.780 Base-Backbone interact. energy: -0.379 local terms energy: -303.647109 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -94.343 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1004.046814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.046814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.695463 (E_RNA) where: Base-Base interactions energy: -689.354 where: short stacking energy: -308.741 Base-Backbone interact. energy: -0.884 local terms energy: -314.457395 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -65.865 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -90.527 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -938.757441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.757441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.640847 (E_RNA) where: Base-Base interactions energy: -638.112 where: short stacking energy: -274.697 Base-Backbone interact. energy: -1.278 local terms energy: -300.251103 where: bonds (distance) C4'-P energy: -65.665 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -896.777854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.777854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.933678 (E_RNA) where: Base-Base interactions energy: -603.144 where: short stacking energy: -264.281 Base-Backbone interact. energy: 3.066 local terms energy: -297.855788 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -66.529 flat angles C4'-P-C4' energy: -64.119 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -71.478 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -841.074011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.074011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.861819 (E_RNA) where: Base-Base interactions energy: -574.052 where: short stacking energy: -234.903 Base-Backbone interact. energy: -1.588 local terms energy: -268.221407 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -58.830 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: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -786.879705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.879705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.212049 (E_RNA) where: Base-Base interactions energy: -532.675 where: short stacking energy: -215.030 Base-Backbone interact. energy: -0.649 local terms energy: -258.888133 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -64.390 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -60.730 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: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1135.793087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.793087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.268098 (E_RNA) where: Base-Base interactions energy: -768.486 where: short stacking energy: -356.235 Base-Backbone interact. energy: -0.289 local terms energy: -367.493249 where: bonds (distance) C4'-P energy: -63.058 bonds (distance) P-C4' energy: -69.034 flat angles C4'-P-C4' energy: -74.736 flat angles P-C4'-P energy: -55.777 tors. eta vs tors. theta energy: -104.888 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1104.336988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.336988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.814428 (E_RNA) where: Base-Base interactions energy: -760.296 where: short stacking energy: -354.521 Base-Backbone interact. energy: -0.711 local terms energy: -343.807417 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -70.861 flat angles P-C4'-P energy: -61.109 tors. eta vs tors. theta energy: -99.148 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1084.253564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.253564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.666891 (E_RNA) where: Base-Base interactions energy: -743.296 where: short stacking energy: -344.996 Base-Backbone interact. energy: -0.386 local terms energy: -340.985422 where: bonds (distance) C4'-P energy: -70.952 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -68.739 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -96.889 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1061.686092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.686092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.600192 (E_RNA) where: Base-Base interactions energy: -742.556 where: short stacking energy: -346.741 Base-Backbone interact. energy: 0.768 local terms energy: -320.812855 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -94.878 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1037.275076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.275076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.130198 (E_RNA) where: Base-Base interactions energy: -699.394 where: short stacking energy: -326.470 Base-Backbone interact. energy: -1.228 local terms energy: -337.508367 where: bonds (distance) C4'-P energy: -65.332 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -98.201 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -985.659375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.659375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.228807 (E_RNA) where: Base-Base interactions energy: -680.835 where: short stacking energy: -304.796 Base-Backbone interact. energy: -0.532 local terms energy: -304.861653 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -72.002 flat angles P-C4'-P energy: -51.591 tors. eta vs tors. theta energy: -91.705 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -934.250307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.250307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.972204 (E_RNA) where: Base-Base interactions energy: -647.080 where: short stacking energy: -293.191 Base-Backbone interact. energy: 2.462 local terms energy: -290.353943 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -76.559 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -901.180605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.180605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.196766 (E_RNA) where: Base-Base interactions energy: -624.894 where: short stacking energy: -271.674 Base-Backbone interact. energy: 0.193 local terms energy: -277.495608 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -74.010 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -875.568290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.568290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.223371 (E_RNA) where: Base-Base interactions energy: -621.519 where: short stacking energy: -265.874 Base-Backbone interact. energy: 0.103 local terms energy: -254.807948 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -61.290 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -787.944424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.944424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.707609 (E_RNA) where: Base-Base interactions energy: -546.042 where: short stacking energy: -218.883 Base-Backbone interact. energy: -2.059 local terms energy: -242.606768 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -49.405 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: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1144.126604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.126604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.584289 (E_RNA) where: Base-Base interactions energy: -766.070 where: short stacking energy: -365.501 Base-Backbone interact. energy: -1.281 local terms energy: -377.233367 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -73.086 flat angles C4'-P-C4' energy: -72.555 flat angles P-C4'-P energy: -50.452 tors. eta vs tors. theta energy: -110.192 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1102.260677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.260677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.661172 (E_RNA) where: Base-Base interactions energy: -754.938 where: short stacking energy: -361.438 Base-Backbone interact. energy: -0.326 local terms energy: -347.397903 where: bonds (distance) C4'-P energy: -62.553 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -74.873 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -99.469 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1087.067298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.067298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.614993 (E_RNA) where: Base-Base interactions energy: -757.704 where: short stacking energy: -338.160 Base-Backbone interact. energy: 0.090 local terms energy: -330.001060 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -74.214 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -93.126 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1063.854809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.854809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.800538 (E_RNA) where: Base-Base interactions energy: -729.079 where: short stacking energy: -330.262 Base-Backbone interact. energy: -1.767 local terms energy: -333.954584 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -52.822 tors. eta vs tors. theta energy: -90.616 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1024.632255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.632255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.183586 (E_RNA) where: Base-Base interactions energy: -704.855 where: short stacking energy: -316.697 Base-Backbone interact. energy: 1.031 local terms energy: -321.358912 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -64.334 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -93.931 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1024.824752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.824752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.175885 (E_RNA) where: Base-Base interactions energy: -704.882 where: short stacking energy: -325.231 Base-Backbone interact. energy: 0.410 local terms energy: -320.703565 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -96.723 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -926.133687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.133687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.944539 (E_RNA) where: Base-Base interactions energy: -635.255 where: short stacking energy: -284.284 Base-Backbone interact. energy: -0.226 local terms energy: -291.463258 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -85.721 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -908.084295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.084295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.641183 (E_RNA) where: Base-Base interactions energy: -618.429 where: short stacking energy: -294.274 Base-Backbone interact. energy: -1.187 local terms energy: -290.024992 where: bonds (distance) C4'-P energy: -58.517 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -84.029 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -943.337543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.337543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.367987 (E_RNA) where: Base-Base interactions energy: -666.957 where: short stacking energy: -287.647 Base-Backbone interact. energy: -0.912 local terms energy: -276.498702 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -76.957 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -819.705141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.705141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.434610 (E_RNA) where: Base-Base interactions energy: -559.098 where: short stacking energy: -234.204 Base-Backbone interact. energy: -0.481 local terms energy: -263.855448 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1144.486881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.486881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.168717 (E_RNA) where: Base-Base interactions energy: -781.445 where: short stacking energy: -370.358 Base-Backbone interact. energy: -0.190 local terms energy: -363.533486 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -65.031 flat angles C4'-P-C4' energy: -72.909 flat angles P-C4'-P energy: -54.811 tors. eta vs tors. theta energy: -108.877 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1118.941878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.941878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.350864 (E_RNA) where: Base-Base interactions energy: -765.247 where: short stacking energy: -356.066 Base-Backbone interact. energy: -0.838 local terms energy: -353.266168 where: bonds (distance) C4'-P energy: -65.851 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -51.072 tors. eta vs tors. theta energy: -103.273 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1081.453539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.453539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.159209 (E_RNA) where: Base-Base interactions energy: -748.054 where: short stacking energy: -333.565 Base-Backbone interact. energy: 0.278 local terms energy: -334.383357 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -74.991 flat angles P-C4'-P energy: -53.009 tors. eta vs tors. theta energy: -96.332 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1073.442654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.442654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.150361 (E_RNA) where: Base-Base interactions energy: -743.735 where: short stacking energy: -343.739 Base-Backbone interact. energy: -1.655 local terms energy: -328.760650 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -62.236 flat angles C4'-P-C4' energy: -65.949 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -96.632 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1039.816123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.816123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.391174 (E_RNA) where: Base-Base interactions energy: -728.040 where: short stacking energy: -331.070 Base-Backbone interact. energy: -1.229 local terms energy: -311.122431 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -95.090 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1009.644797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.644797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.175511 (E_RNA) where: Base-Base interactions energy: -691.268 where: short stacking energy: -313.727 Base-Backbone interact. energy: 0.346 local terms energy: -319.253239 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -73.040 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -90.839 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -941.693379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.693379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.102559 (E_RNA) where: Base-Base interactions energy: -641.644 where: short stacking energy: -280.875 Base-Backbone interact. energy: 0.868 local terms energy: -302.327288 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -66.636 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -80.695 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -922.980167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.980167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.714932 (E_RNA) where: Base-Base interactions energy: -646.925 where: short stacking energy: -286.274 Base-Backbone interact. energy: 0.424 local terms energy: -277.214341 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -83.591 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -904.814132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.814132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.244951 (E_RNA) where: Base-Base interactions energy: -620.595 where: short stacking energy: -273.071 Base-Backbone interact. energy: -1.668 local terms energy: -283.982009 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -82.364 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -840.129773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.129773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.262119 (E_RNA) where: Base-Base interactions energy: -569.848 where: short stacking energy: -248.144 Base-Backbone interact. energy: -0.044 local terms energy: -273.370079 where: bonds (distance) C4'-P energy: -64.478 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -58.939 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1160.624661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.624661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.803729 (E_RNA) where: Base-Base interactions energy: -785.813 where: short stacking energy: -388.440 Base-Backbone interact. energy: -0.573 local terms energy: -374.417748 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -78.499 flat angles P-C4'-P energy: -57.811 tors. eta vs tors. theta energy: -110.347 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1098.311895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.311895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.730812 (E_RNA) where: Base-Base interactions energy: -749.405 where: short stacking energy: -334.222 Base-Backbone interact. energy: -0.756 local terms energy: -348.569427 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -76.281 flat angles P-C4'-P energy: -53.703 tors. eta vs tors. theta energy: -96.671 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1085.767603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.767603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.401615 (E_RNA) where: Base-Base interactions energy: -755.410 where: short stacking energy: -351.252 Base-Backbone interact. energy: -0.621 local terms energy: -330.370494 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -73.193 flat angles P-C4'-P energy: -47.165 tors. eta vs tors. theta energy: -101.082 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1085.883713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.883713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.640165 (E_RNA) where: Base-Base interactions energy: -741.812 where: short stacking energy: -340.834 Base-Backbone interact. energy: 0.238 local terms energy: -345.066293 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -76.985 flat angles P-C4'-P energy: -55.381 tors. eta vs tors. theta energy: -100.584 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1041.887342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.887342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.556263 (E_RNA) where: Base-Base interactions energy: -721.322 where: short stacking energy: -324.845 Base-Backbone interact. energy: -0.202 local terms energy: -321.032410 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -68.209 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -95.811 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1028.530662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.530662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.937276 (E_RNA) where: Base-Base interactions energy: -710.933 where: short stacking energy: -314.807 Base-Backbone interact. energy: -0.163 local terms energy: -317.840988 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -93.942 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: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -924.252627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.252627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.736160 (E_RNA) where: Base-Base interactions energy: -627.608 where: short stacking energy: -279.234 Base-Backbone interact. energy: 0.724 local terms energy: -301.852512 where: bonds (distance) C4'-P energy: -61.098 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -67.444 flat angles P-C4'-P energy: -46.297 tors. eta vs tors. theta energy: -79.396 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -887.938384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.938384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.179484 (E_RNA) where: Base-Base interactions energy: -619.296 where: short stacking energy: -258.226 Base-Backbone interact. energy: 1.299 local terms energy: -271.182169 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -62.441 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -875.073080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.073080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.144150 (E_RNA) where: Base-Base interactions energy: -622.226 where: short stacking energy: -267.025 Base-Backbone interact. energy: -1.024 local terms energy: -252.894539 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -71.306 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -814.239435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.239435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.959430 (E_RNA) where: Base-Base interactions energy: -573.753 where: short stacking energy: -237.499 Base-Backbone interact. energy: -0.442 local terms energy: -242.765096 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -64.064 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: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1130.813195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.813195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.499225 (E_RNA) where: Base-Base interactions energy: -771.893 where: short stacking energy: -362.472 Base-Backbone interact. energy: 0.465 local terms energy: -360.071058 where: bonds (distance) C4'-P energy: -66.814 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -73.186 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -109.698 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1117.070356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.070356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.476720 (E_RNA) where: Base-Base interactions energy: -768.605 where: short stacking energy: -364.327 Base-Backbone interact. energy: 0.439 local terms energy: -349.310954 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -72.920 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -107.346 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1088.240642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.240642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.541161 (E_RNA) where: Base-Base interactions energy: -744.581 where: short stacking energy: -345.302 Base-Backbone interact. energy: 0.189 local terms energy: -344.149241 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -71.680 flat angles C4'-P-C4' energy: -75.039 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -97.783 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1087.580987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.580987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.377531 (E_RNA) where: Base-Base interactions energy: -755.374 where: short stacking energy: -349.076 Base-Backbone interact. energy: -0.832 local terms energy: -332.171425 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -66.067 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -100.996 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1025.261034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.261034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.719929 (E_RNA) where: Base-Base interactions energy: -716.769 where: short stacking energy: -320.747 Base-Backbone interact. energy: -1.036 local terms energy: -307.914560 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -64.875 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -92.354 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1018.527424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.527424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.928083 (E_RNA) where: Base-Base interactions energy: -730.941 where: short stacking energy: -312.315 Base-Backbone interact. energy: -1.211 local terms energy: -286.776001 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -81.533 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -916.261741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.261741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.824967 (E_RNA) where: Base-Base interactions energy: -631.048 where: short stacking energy: -283.930 Base-Backbone interact. energy: -1.397 local terms energy: -284.380236 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -63.603 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -79.569 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -911.370195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.370195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.467430 (E_RNA) where: Base-Base interactions energy: -620.942 where: short stacking energy: -275.041 Base-Backbone interact. energy: -1.738 local terms energy: -289.787758 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -875.419560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.419560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.058115 (E_RNA) where: Base-Base interactions energy: -596.539 where: short stacking energy: -254.990 Base-Backbone interact. energy: -0.271 local terms energy: -279.248608 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -65.875 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -67.107 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -794.914992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.914992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.959857 (E_RNA) where: Base-Base interactions energy: -560.589 where: short stacking energy: -228.085 Base-Backbone interact. energy: -0.999 local terms energy: -239.372252 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 6.045 (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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1165.004567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.004567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.233048 (E_RNA) where: Base-Base interactions energy: -788.176 where: short stacking energy: -369.394 Base-Backbone interact. energy: -1.166 local terms energy: -375.890608 where: bonds (distance) C4'-P energy: -62.325 bonds (distance) P-C4' energy: -67.263 flat angles C4'-P-C4' energy: -76.791 flat angles P-C4'-P energy: -54.447 tors. eta vs tors. theta energy: -115.065 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1127.986584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.986584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.319613 (E_RNA) where: Base-Base interactions energy: -754.669 where: short stacking energy: -350.614 Base-Backbone interact. energy: 0.693 local terms energy: -374.343953 where: bonds (distance) C4'-P energy: -68.377 bonds (distance) P-C4' energy: -74.024 flat angles C4'-P-C4' energy: -73.631 flat angles P-C4'-P energy: -52.816 tors. eta vs tors. theta energy: -105.495 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1086.455475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.455475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.107873 (E_RNA) where: Base-Base interactions energy: -734.637 where: short stacking energy: -341.003 Base-Backbone interact. energy: -0.533 local terms energy: -352.937589 where: bonds (distance) C4'-P energy: -57.065 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -52.380 tors. eta vs tors. theta energy: -99.881 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1077.021212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.021212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.381455 (E_RNA) where: Base-Base interactions energy: -749.998 where: short stacking energy: -341.635 Base-Backbone interact. energy: -0.663 local terms energy: -326.720024 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -64.915 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -96.888 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1033.412429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.412429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.162108 (E_RNA) where: Base-Base interactions energy: -718.173 where: short stacking energy: -324.995 Base-Backbone interact. energy: 1.119 local terms energy: -317.108426 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -63.974 flat angles C4'-P-C4' energy: -70.393 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -91.284 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -999.316492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.316492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.603298 (E_RNA) where: Base-Base interactions energy: -655.036 where: short stacking energy: -309.663 Base-Backbone interact. energy: -1.139 local terms energy: -344.428511 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -62.185 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -97.172 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: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -937.277086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.277086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.990654 (E_RNA) where: Base-Base interactions energy: -627.204 where: short stacking energy: -288.643 Base-Backbone interact. energy: 1.418 local terms energy: -313.204431 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -62.655 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -80.374 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: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -891.482907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.482907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.954799 (E_RNA) where: Base-Base interactions energy: -590.398 where: short stacking energy: -248.057 Base-Backbone interact. energy: -1.263 local terms energy: -300.293347 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -66.862 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -884.590401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.590401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.370376 (E_RNA) where: Base-Base interactions energy: -617.942 where: short stacking energy: -270.087 Base-Backbone interact. energy: -0.894 local terms energy: -266.534238 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -836.983064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.983064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.899411 (E_RNA) where: Base-Base interactions energy: -571.425 where: short stacking energy: -242.223 Base-Backbone interact. energy: -0.871 local terms energy: -265.603053 where: bonds (distance) C4'-P energy: -55.877 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1150.500126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.500126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.701987 (E_RNA) where: Base-Base interactions energy: -777.359 where: short stacking energy: -375.791 Base-Backbone interact. energy: -1.183 local terms energy: -372.159476 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -76.392 flat angles C4'-P-C4' energy: -75.219 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -109.252 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1107.443595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.443595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.665160 (E_RNA) where: Base-Base interactions energy: -767.359 where: short stacking energy: -363.280 Base-Backbone interact. energy: -1.736 local terms energy: -339.571080 where: bonds (distance) C4'-P energy: -64.049 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -74.338 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -99.917 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1102.972577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.972577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.373736 (E_RNA) where: Base-Base interactions energy: -743.613 where: short stacking energy: -345.745 Base-Backbone interact. energy: -1.104 local terms energy: -358.656748 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -76.877 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -107.478 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1054.468815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.468815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.979498 (E_RNA) where: Base-Base interactions energy: -734.597 where: short stacking energy: -336.007 Base-Backbone interact. energy: -0.332 local terms energy: -320.049899 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -96.088 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. 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: -1006.283170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.283170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.700121 (E_RNA) where: Base-Base interactions energy: -692.005 where: short stacking energy: -307.586 Base-Backbone interact. energy: -0.569 local terms energy: -314.126348 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -70.110 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -83.198 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -998.446484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.446484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.235113 (E_RNA) where: Base-Base interactions energy: -686.377 where: short stacking energy: -326.218 Base-Backbone interact. energy: -0.857 local terms energy: -312.001474 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -63.111 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -95.643 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -932.656494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.656494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.585810 (E_RNA) where: Base-Base interactions energy: -623.778 where: short stacking energy: -266.984 Base-Backbone interact. energy: -0.657 local terms energy: -309.150685 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -73.430 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -72.951 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -888.016750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.016750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.395660 (E_RNA) where: Base-Base interactions energy: -614.098 where: short stacking energy: -274.933 Base-Backbone interact. energy: 1.419 local terms energy: -277.716777 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -72.571 Dist. restrs. and SS energy: 2.379 (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: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -871.479526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.479526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.559149 (E_RNA) where: Base-Base interactions energy: -587.586 where: short stacking energy: -278.292 Base-Backbone interact. energy: -1.683 local terms energy: -285.289922 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -46.843 tors. eta vs tors. theta energy: -75.390 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -801.936530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.936530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.398397 (E_RNA) where: Base-Base interactions energy: -556.242 where: short stacking energy: -238.250 Base-Backbone interact. energy: -2.060 local terms energy: -245.096610 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -61.136 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: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1142.488813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.488813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.822301 (E_RNA) where: Base-Base interactions energy: -770.954 where: short stacking energy: -363.953 Base-Backbone interact. energy: -0.588 local terms energy: -371.280387 where: bonds (distance) C4'-P energy: -63.777 bonds (distance) P-C4' energy: -72.480 flat angles C4'-P-C4' energy: -76.507 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -106.011 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1101.772691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.772691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.306345 (E_RNA) where: Base-Base interactions energy: -744.007 where: short stacking energy: -366.750 Base-Backbone interact. energy: 1.226 local terms energy: -359.525362 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -73.621 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -101.079 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1091.762100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.762100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.107727 (E_RNA) where: Base-Base interactions energy: -754.468 where: short stacking energy: -355.834 Base-Backbone interact. energy: -1.106 local terms energy: -336.533782 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -61.332 flat angles C4'-P-C4' energy: -66.520 flat angles P-C4'-P energy: -46.087 tors. eta vs tors. theta energy: -105.996 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1050.956251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.956251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.575218 (E_RNA) where: Base-Base interactions energy: -731.947 where: short stacking energy: -321.830 Base-Backbone interact. energy: -0.379 local terms energy: -319.248941 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -69.986 flat angles P-C4'-P energy: -51.615 tors. eta vs tors. theta energy: -83.588 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: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1003.424336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.424336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.409079 (E_RNA) where: Base-Base interactions energy: -687.064 where: short stacking energy: -310.820 Base-Backbone interact. energy: -0.703 local terms energy: -316.642606 where: bonds (distance) C4'-P energy: -61.758 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -77.480 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -90.638 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -993.994149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.994149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.609858 (E_RNA) where: Base-Base interactions energy: -688.093 where: short stacking energy: -320.393 Base-Backbone interact. energy: -0.794 local terms energy: -305.723507 where: bonds (distance) C4'-P energy: -64.007 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -63.668 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -90.435 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -927.620318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.620318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.635649 (E_RNA) where: Base-Base interactions energy: -619.642 where: short stacking energy: -256.788 Base-Backbone interact. energy: -0.180 local terms energy: -308.813406 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -71.125 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -79.792 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -878.108176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.108176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.567858 (E_RNA) where: Base-Base interactions energy: -598.554 where: short stacking energy: -266.155 Base-Backbone interact. energy: -1.020 local terms energy: -278.993893 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -887.882229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.882229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.160046 (E_RNA) where: Base-Base interactions energy: -597.176 where: short stacking energy: -269.352 Base-Backbone interact. energy: -0.310 local terms energy: -291.673450 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -79.262 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -833.313823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.313823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.178738 (E_RNA) where: Base-Base interactions energy: -579.212 where: short stacking energy: -226.425 Base-Backbone interact. energy: -0.931 local terms energy: -254.036225 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1145.909163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.909163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.008706 (E_RNA) where: Base-Base interactions energy: -768.318 where: short stacking energy: -365.984 Base-Backbone interact. energy: -0.154 local terms energy: -378.537009 where: bonds (distance) C4'-P energy: -59.206 bonds (distance) P-C4' energy: -74.351 flat angles C4'-P-C4' energy: -80.666 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -110.142 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1115.975599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.975599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.215308 (E_RNA) where: Base-Base interactions energy: -751.231 where: short stacking energy: -354.034 Base-Backbone interact. energy: -1.065 local terms energy: -363.919312 where: bonds (distance) C4'-P energy: -60.687 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -80.468 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -109.656 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1084.351296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.351296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.860396 (E_RNA) where: Base-Base interactions energy: -738.358 where: short stacking energy: -336.708 Base-Backbone interact. energy: 0.181 local terms energy: -346.682807 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -73.046 flat angles P-C4'-P energy: -59.474 tors. eta vs tors. theta energy: -102.747 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1041.134449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.134449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.648654 (E_RNA) where: Base-Base interactions energy: -723.364 where: short stacking energy: -326.439 Base-Backbone interact. energy: -0.495 local terms energy: -317.789654 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -67.624 flat angles P-C4'-P energy: -49.254 tors. eta vs tors. theta energy: -97.903 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1016.223436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.223436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.888447 (E_RNA) where: Base-Base interactions energy: -696.980 where: short stacking energy: -306.437 Base-Backbone interact. energy: 0.964 local terms energy: -320.872476 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -69.774 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -87.659 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1001.209375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.209375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.598969 (E_RNA) where: Base-Base interactions energy: -693.826 where: short stacking energy: -322.539 Base-Backbone interact. energy: -0.412 local terms energy: -307.360977 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -65.920 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -88.840 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -951.757331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.757331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.019188 (E_RNA) where: Base-Base interactions energy: -665.225 where: short stacking energy: -292.108 Base-Backbone interact. energy: -0.229 local terms energy: -286.564787 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -66.063 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -83.442 Dist. restrs. and SS energy: 0.262 (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: 205 Temperature: 1.250000 Total energy: -895.907706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.907706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.008009 (E_RNA) where: Base-Base interactions energy: -624.255 where: short stacking energy: -276.113 Base-Backbone interact. energy: 0.106 local terms energy: -272.859135 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -69.309 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -856.734895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.734895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.051321 (E_RNA) where: Base-Base interactions energy: -612.571 where: short stacking energy: -266.580 Base-Backbone interact. energy: -0.583 local terms energy: -243.897120 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -865.805928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.805928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.997983 (E_RNA) where: Base-Base interactions energy: -607.617 where: short stacking energy: -255.655 Base-Backbone interact. energy: -0.448 local terms energy: -258.933373 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -70.124 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1153.907624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.907624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.123569 (E_RNA) where: Base-Base interactions energy: -777.808 where: short stacking energy: -370.115 Base-Backbone interact. energy: -0.548 local terms energy: -375.767679 where: bonds (distance) C4'-P energy: -63.619 bonds (distance) P-C4' energy: -69.883 flat angles C4'-P-C4' energy: -71.364 flat angles P-C4'-P energy: -57.333 tors. eta vs tors. theta energy: -113.568 Dist. restrs. and SS energy: 0.216 (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: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1104.931895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.931895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.380452 (E_RNA) where: Base-Base interactions energy: -762.562 where: short stacking energy: -365.813 Base-Backbone interact. energy: -0.677 local terms energy: -342.141583 where: bonds (distance) C4'-P energy: -68.737 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -67.889 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -104.705 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1089.063896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.063896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.157919 (E_RNA) where: Base-Base interactions energy: -726.235 where: short stacking energy: -342.649 Base-Backbone interact. energy: -0.906 local terms energy: -362.016658 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -79.922 flat angles P-C4'-P energy: -52.175 tors. eta vs tors. theta energy: -100.925 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1074.593449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.593449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.484390 (E_RNA) where: Base-Base interactions energy: -732.195 where: short stacking energy: -338.345 Base-Backbone interact. energy: -1.479 local terms energy: -341.809571 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -65.785 flat angles C4'-P-C4' energy: -74.875 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -94.902 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1023.175085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.175085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.637843 (E_RNA) where: Base-Base interactions energy: -707.656 where: short stacking energy: -311.104 Base-Backbone interact. energy: -0.267 local terms energy: -315.714474 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -90.647 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -979.943829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.943829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.396844 (E_RNA) where: Base-Base interactions energy: -685.549 where: short stacking energy: -297.351 Base-Backbone interact. energy: -0.548 local terms energy: -294.299598 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -68.583 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -74.417 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -945.667204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.667204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.603180 (E_RNA) where: Base-Base interactions energy: -661.348 where: short stacking energy: -297.794 Base-Backbone interact. energy: -0.715 local terms energy: -284.540022 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -82.959 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -908.602059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.602059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.058549 (E_RNA) where: Base-Base interactions energy: -620.524 where: short stacking energy: -267.856 Base-Backbone interact. energy: -0.870 local terms energy: -287.664541 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -80.455 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -884.660635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.660635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.558056 (E_RNA) where: Base-Base interactions energy: -610.819 where: short stacking energy: -262.126 Base-Backbone interact. energy: -0.432 local terms energy: -274.307824 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -70.399 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -821.778628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.778628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.289196 (E_RNA) where: Base-Base interactions energy: -581.553 where: short stacking energy: -262.952 Base-Backbone interact. energy: -1.537 local terms energy: -244.198441 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1148.820464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.820464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.892594 (E_RNA) where: Base-Base interactions energy: -789.588 where: short stacking energy: -375.358 Base-Backbone interact. energy: -0.869 local terms energy: -358.436513 where: bonds (distance) C4'-P energy: -68.075 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -76.422 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -102.393 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1100.010843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.010843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.539077 (E_RNA) where: Base-Base interactions energy: -740.765 where: short stacking energy: -333.332 Base-Backbone interact. energy: -0.578 local terms energy: -359.195529 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -69.215 flat angles C4'-P-C4' energy: -74.769 flat angles P-C4'-P energy: -56.334 tors. eta vs tors. theta energy: -97.848 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1100.168204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.168204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.277712 (E_RNA) where: Base-Base interactions energy: -752.193 where: short stacking energy: -336.381 Base-Backbone interact. energy: -1.676 local terms energy: -346.409119 where: bonds (distance) C4'-P energy: -66.638 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -68.711 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -106.290 Dist. restrs. and SS energy: 0.110 (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: 207 Temperature: 1.050000 Total energy: -1026.399875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.399875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.943964 (E_RNA) where: Base-Base interactions energy: -701.920 where: short stacking energy: -306.734 Base-Backbone interact. energy: 0.717 local terms energy: -325.740964 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -90.015 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1063.931392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.931392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.809636 (E_RNA) where: Base-Base interactions energy: -741.990 where: short stacking energy: -339.384 Base-Backbone interact. energy: -0.495 local terms energy: -322.324588 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -66.332 flat angles P-C4'-P energy: -53.364 tors. eta vs tors. theta energy: -96.339 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -944.382621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.382621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.746511 (E_RNA) where: Base-Base interactions energy: -654.921 where: short stacking energy: -301.584 Base-Backbone interact. energy: -1.378 local terms energy: -288.447106 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -83.408 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -948.296746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.296746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.687543 (E_RNA) where: Base-Base interactions energy: -665.003 where: short stacking energy: -300.897 Base-Backbone interact. energy: -0.668 local terms energy: -284.016258 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -82.876 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -862.663391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.663391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.507756 (E_RNA) where: Base-Base interactions energy: -596.923 where: short stacking energy: -246.776 Base-Backbone interact. energy: -0.719 local terms energy: -265.865735 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -67.210 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: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -908.555486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.555486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.308143 (E_RNA) where: Base-Base interactions energy: -620.688 where: short stacking energy: -260.983 Base-Backbone interact. energy: -0.886 local terms energy: -287.734109 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -74.188 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -845.727303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.727303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.264073 (E_RNA) where: Base-Base interactions energy: -577.351 where: short stacking energy: -252.452 Base-Backbone interact. energy: 1.049 local terms energy: -270.962215 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -67.304 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -71.800 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1149.845596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.845596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.070572 (E_RNA) where: Base-Base interactions energy: -776.842 where: short stacking energy: -378.972 Base-Backbone interact. energy: -0.927 local terms energy: -372.302128 where: bonds (distance) C4'-P energy: -62.600 bonds (distance) P-C4' energy: -66.431 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -59.403 tors. eta vs tors. theta energy: -108.916 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1120.323879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.323879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.545342 (E_RNA) where: Base-Base interactions energy: -752.896 where: short stacking energy: -363.446 Base-Backbone interact. energy: -0.904 local terms energy: -366.745456 where: bonds (distance) C4'-P energy: -66.079 bonds (distance) P-C4' energy: -63.276 flat angles C4'-P-C4' energy: -71.325 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -109.768 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1112.757699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.757699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.869969 (E_RNA) where: Base-Base interactions energy: -753.415 where: short stacking energy: -337.424 Base-Backbone interact. energy: -1.470 local terms energy: -357.985222 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -73.773 flat angles P-C4'-P energy: -51.028 tors. eta vs tors. theta energy: -105.714 Dist. restrs. and SS energy: 0.112 (S_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: 208 Temperature: 1.050000 Total energy: -1031.019166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.019166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.506751 (E_RNA) where: Base-Base interactions energy: -687.080 where: short stacking energy: -301.491 Base-Backbone interact. energy: -0.771 local terms energy: -343.655328 where: bonds (distance) C4'-P energy: -61.828 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -75.400 flat angles P-C4'-P energy: -51.958 tors. eta vs tors. theta energy: -91.220 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1004.680137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.680137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.247632 (E_RNA) where: Base-Base interactions energy: -680.494 where: short stacking energy: -308.772 Base-Backbone interact. energy: 0.232 local terms energy: -324.985357 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -63.948 flat angles C4'-P-C4' energy: -69.787 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -82.494 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1005.024981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.024981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.161622 (E_RNA) where: Base-Base interactions energy: -687.049 where: short stacking energy: -308.481 Base-Backbone interact. energy: -0.800 local terms energy: -318.312959 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -68.863 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -89.196 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -966.301422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.301422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.097209 (E_RNA) where: Base-Base interactions energy: -670.374 where: short stacking energy: -297.884 Base-Backbone interact. energy: -1.062 local terms energy: -295.661148 where: bonds (distance) C4'-P energy: -59.940 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -83.041 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -889.746373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.746373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.104511 (E_RNA) where: Base-Base interactions energy: -632.307 where: short stacking energy: -262.072 Base-Backbone interact. energy: -0.546 local terms energy: -258.251560 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -77.284 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -883.768441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.768441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.958371 (E_RNA) where: Base-Base interactions energy: -628.853 where: short stacking energy: -264.569 Base-Backbone interact. energy: -0.062 local terms energy: -259.043397 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -77.387 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -832.996256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.996256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.455081 (E_RNA) where: Base-Base interactions energy: -547.193 where: short stacking energy: -247.876 Base-Backbone interact. energy: -1.134 local terms energy: -286.127811 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -69.169 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1140.373749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.373749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.617601 (E_RNA) where: Base-Base interactions energy: -781.022 where: short stacking energy: -375.804 Base-Backbone interact. energy: -0.759 local terms energy: -358.835924 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -65.538 flat angles C4'-P-C4' energy: -72.702 flat angles P-C4'-P energy: -54.738 tors. eta vs tors. theta energy: -108.677 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1138.777313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.777313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.560243 (E_RNA) where: Base-Base interactions energy: -778.495 where: short stacking energy: -364.558 Base-Backbone interact. energy: -0.733 local terms energy: -360.332086 where: bonds (distance) C4'-P energy: -62.271 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -76.247 flat angles P-C4'-P energy: -48.716 tors. eta vs tors. theta energy: -111.981 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1086.635865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.635865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.941871 (E_RNA) where: Base-Base interactions energy: -737.262 where: short stacking energy: -348.435 Base-Backbone interact. energy: 0.063 local terms energy: -349.743188 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -71.433 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -103.097 Dist. restrs. and SS energy: 0.306 (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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1054.150879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.150879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.340562 (E_RNA) where: Base-Base interactions energy: -733.504 where: short stacking energy: -335.583 Base-Backbone interact. energy: 2.105 local terms energy: -322.941810 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -67.629 flat angles P-C4'-P energy: -50.472 tors. eta vs tors. theta energy: -92.868 Dist. restrs. and SS energy: 0.190 (S_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: 209 Temperature: 1.100000 Total energy: -1018.429451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.429451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.129169 (E_RNA) where: Base-Base interactions energy: -704.226 where: short stacking energy: -302.919 Base-Backbone interact. energy: 5.030 local terms energy: -319.932715 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -62.876 flat angles C4'-P-C4' energy: -66.755 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -85.018 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1001.244964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.244964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.290664 (E_RNA) where: Base-Base interactions energy: -672.450 where: short stacking energy: -304.361 Base-Backbone interact. energy: 0.653 local terms energy: -330.493188 where: bonds (distance) C4'-P energy: -57.996 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -70.149 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -95.105 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -930.048558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.048558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.794537 (E_RNA) where: Base-Base interactions energy: -661.469 where: short stacking energy: -285.323 Base-Backbone interact. energy: -1.157 local terms energy: -268.168174 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -66.457 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -72.610 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -939.093705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.093705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.465350 (E_RNA) where: Base-Base interactions energy: -645.943 where: short stacking energy: -277.486 Base-Backbone interact. energy: -0.914 local terms energy: -293.608029 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -83.067 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -919.751569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.751569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.613319 (E_RNA) where: Base-Base interactions energy: -622.590 where: short stacking energy: -264.324 Base-Backbone interact. energy: -0.262 local terms energy: -297.760628 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -88.861 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -784.685511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.685511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.424103 (E_RNA) where: Base-Base interactions energy: -531.077 where: short stacking energy: -219.080 Base-Backbone interact. energy: -0.177 local terms energy: -259.170446 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1164.343379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.343379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.397826 (E_RNA) where: Base-Base interactions energy: -815.347 where: short stacking energy: -368.923 Base-Backbone interact. energy: -0.820 local terms energy: -348.230717 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -73.032 flat angles P-C4'-P energy: -52.577 tors. eta vs tors. theta energy: -105.561 Dist. restrs. and SS energy: 0.054 (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: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1132.968604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.968604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.383887 (E_RNA) where: Base-Base interactions energy: -778.119 where: short stacking energy: -354.641 Base-Backbone interact. energy: -0.112 local terms energy: -355.153554 where: bonds (distance) C4'-P energy: -73.179 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -71.352 flat angles P-C4'-P energy: -49.899 tors. eta vs tors. theta energy: -101.692 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1103.201521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.201521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.433953 (E_RNA) where: Base-Base interactions energy: -755.977 where: short stacking energy: -359.440 Base-Backbone interact. energy: -0.155 local terms energy: -347.301660 where: bonds (distance) C4'-P energy: -62.950 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -103.136 Dist. restrs. and SS energy: 0.232 (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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1054.264768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.264768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.991352 (E_RNA) where: Base-Base interactions energy: -720.143 where: short stacking energy: -345.673 Base-Backbone interact. energy: -1.126 local terms energy: -333.721994 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -73.094 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -92.549 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1022.125907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.125907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.384138 (E_RNA) where: Base-Base interactions energy: -707.643 where: short stacking energy: -327.001 Base-Backbone interact. energy: 0.004 local terms energy: -315.745510 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -69.579 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -97.959 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1010.130045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.130045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.424504 (E_RNA) where: Base-Base interactions energy: -684.308 where: short stacking energy: -295.152 Base-Backbone interact. energy: -1.492 local terms energy: -325.625106 where: bonds (distance) C4'-P energy: -57.588 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -87.667 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -956.839670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.839670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.335937 (E_RNA) where: Base-Base interactions energy: -661.663 where: short stacking energy: -290.815 Base-Backbone interact. energy: -2.095 local terms energy: -296.578245 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -80.407 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -919.994826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.994826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.964718 (E_RNA) where: Base-Base interactions energy: -639.786 where: short stacking energy: -276.208 Base-Backbone interact. energy: 0.358 local terms energy: -281.536193 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -74.632 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -904.706887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.706887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.017233 (E_RNA) where: Base-Base interactions energy: -621.520 where: short stacking energy: -263.387 Base-Backbone interact. energy: -1.558 local terms energy: -281.939650 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -72.029 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -812.578071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.578071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.075776 (E_RNA) where: Base-Base interactions energy: -567.515 where: short stacking energy: -239.069 Base-Backbone interact. energy: -0.755 local terms energy: -247.806008 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -58.789 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1165.827109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.827109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.414838 (E_RNA) where: Base-Base interactions energy: -794.203 where: short stacking energy: -370.084 Base-Backbone interact. energy: -1.019 local terms energy: -371.193125 where: bonds (distance) C4'-P energy: -69.224 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -73.973 flat angles P-C4'-P energy: -55.785 tors. eta vs tors. theta energy: -100.248 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1102.535676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.535676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.371606 (E_RNA) where: Base-Base interactions energy: -752.674 where: short stacking energy: -354.789 Base-Backbone interact. energy: 0.364 local terms energy: -351.061251 where: bonds (distance) C4'-P energy: -64.007 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -69.174 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -102.343 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1080.576725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.576725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.852697 (E_RNA) where: Base-Base interactions energy: -746.683 where: short stacking energy: -331.603 Base-Backbone interact. energy: -0.551 local terms energy: -333.619159 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -69.484 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -100.578 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1037.762540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.762540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.317126 (E_RNA) where: Base-Base interactions energy: -716.875 where: short stacking energy: -328.956 Base-Backbone interact. energy: -1.202 local terms energy: -320.239657 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -67.075 flat angles C4'-P-C4' energy: -70.331 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -95.859 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1023.505546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.505546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.899278 (E_RNA) where: Base-Base interactions energy: -694.755 where: short stacking energy: -312.521 Base-Backbone interact. energy: -0.514 local terms energy: -328.630346 where: bonds (distance) C4'-P energy: -66.416 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -90.269 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1006.802525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.802525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.726864 (E_RNA) where: Base-Base interactions energy: -698.150 where: short stacking energy: -321.888 Base-Backbone interact. energy: -0.701 local terms energy: -308.875582 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -91.128 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -971.946883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.946883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.366290 (E_RNA) where: Base-Base interactions energy: -675.538 where: short stacking energy: -301.999 Base-Backbone interact. energy: -1.021 local terms energy: -295.807493 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -65.379 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -92.950 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -908.482403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.482403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.730806 (E_RNA) where: Base-Base interactions energy: -639.470 where: short stacking energy: -280.458 Base-Backbone interact. energy: -1.274 local terms energy: -267.987132 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -79.848 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -888.840749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.840749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.791564 (E_RNA) where: Base-Base interactions energy: -622.596 where: short stacking energy: -265.832 Base-Backbone interact. energy: -0.500 local terms energy: -266.696443 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -828.201844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.201844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.669821 (E_RNA) where: Base-Base interactions energy: -571.765 where: short stacking energy: -240.676 Base-Backbone interact. energy: 0.799 local terms energy: -258.703984 where: bonds (distance) C4'-P energy: -58.725 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1144.309787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.309787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.853581 (E_RNA) where: Base-Base interactions energy: -793.030 where: short stacking energy: -364.055 Base-Backbone interact. energy: -0.515 local terms energy: -351.308694 where: bonds (distance) C4'-P energy: -59.449 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -75.574 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -103.573 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1108.018111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.018111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.462053 (E_RNA) where: Base-Base interactions energy: -766.415 where: short stacking energy: -362.169 Base-Backbone interact. energy: -0.323 local terms energy: -341.723537 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -67.067 flat angles C4'-P-C4' energy: -71.730 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -104.036 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1082.045971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.045971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.654383 (E_RNA) where: Base-Base interactions energy: -730.390 where: short stacking energy: -342.835 Base-Backbone interact. energy: -0.165 local terms energy: -352.099312 where: bonds (distance) C4'-P energy: -64.226 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -102.305 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1051.821428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.821428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.456714 (E_RNA) where: Base-Base interactions energy: -712.604 where: short stacking energy: -329.810 Base-Backbone interact. energy: -1.136 local terms energy: -338.717487 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -68.573 flat angles P-C4'-P energy: -54.056 tors. eta vs tors. theta energy: -97.605 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -996.832727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.832727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.390704 (E_RNA) where: Base-Base interactions energy: -682.908 where: short stacking energy: -303.296 Base-Backbone interact. energy: -1.008 local terms energy: -313.474663 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -91.610 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -976.877788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.877788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.947286 (E_RNA) where: Base-Base interactions energy: -666.828 where: short stacking energy: -313.225 Base-Backbone interact. energy: -1.627 local terms energy: -309.492881 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -92.384 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -949.100020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.100020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.973630 (E_RNA) where: Base-Base interactions energy: -645.453 where: short stacking energy: -296.752 Base-Backbone interact. energy: -1.114 local terms energy: -303.407113 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -72.276 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -83.403 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -953.394149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.394149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.437008 (E_RNA) where: Base-Base interactions energy: -661.435 where: short stacking energy: -295.236 Base-Backbone interact. energy: -0.466 local terms energy: -292.536097 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -47.201 tors. eta vs tors. theta energy: -83.246 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -830.088857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.088857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.172753 (E_RNA) where: Base-Base interactions energy: -561.514 where: short stacking energy: -229.825 Base-Backbone interact. energy: -0.294 local terms energy: -270.365329 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -64.309 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: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -871.788343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.788343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.627644 (E_RNA) where: Base-Base interactions energy: -603.549 where: short stacking energy: -276.844 Base-Backbone interact. energy: 3.144 local terms energy: -272.222510 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -61.713 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1134.729657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.729657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.284074 (E_RNA) where: Base-Base interactions energy: -759.870 where: short stacking energy: -343.745 Base-Backbone interact. energy: -0.173 local terms energy: -375.241061 where: bonds (distance) C4'-P energy: -69.754 bonds (distance) P-C4' energy: -70.647 flat angles C4'-P-C4' energy: -74.519 flat angles P-C4'-P energy: -54.227 tors. eta vs tors. theta energy: -106.095 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1105.546022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.546022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.650354 (E_RNA) where: Base-Base interactions energy: -760.540 where: short stacking energy: -362.163 Base-Backbone interact. energy: -0.243 local terms energy: -344.867712 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -59.561 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -107.373 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1068.722774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.722774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.221309 (E_RNA) where: Base-Base interactions energy: -725.886 where: short stacking energy: -328.717 Base-Backbone interact. energy: -1.872 local terms energy: -341.463518 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -62.711 flat angles C4'-P-C4' energy: -72.573 flat angles P-C4'-P energy: -52.145 tors. eta vs tors. theta energy: -99.357 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1051.196061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.196061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.895090 (E_RNA) where: Base-Base interactions energy: -721.086 where: short stacking energy: -324.260 Base-Backbone interact. energy: 0.279 local terms energy: -331.087589 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -66.523 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -101.634 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1023.093819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.093819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.565139 (E_RNA) where: Base-Base interactions energy: -696.915 where: short stacking energy: -336.391 Base-Backbone interact. energy: 2.317 local terms energy: -328.966903 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -77.839 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -96.599 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -979.068105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.068105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.411722 (E_RNA) where: Base-Base interactions energy: -676.932 where: short stacking energy: -297.062 Base-Backbone interact. energy: 1.617 local terms energy: -304.096889 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -49.920 tors. eta vs tors. theta energy: -89.460 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -981.413835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.413835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.800934 (E_RNA) where: Base-Base interactions energy: -675.885 where: short stacking energy: -295.974 Base-Backbone interact. energy: -0.154 local terms energy: -305.762315 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -62.049 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -84.744 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -958.821440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.821440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.385584 (E_RNA) where: Base-Base interactions energy: -661.861 where: short stacking energy: -302.166 Base-Backbone interact. energy: -0.423 local terms energy: -298.101360 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -79.668 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: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -853.619801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.619801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.746612 (E_RNA) where: Base-Base interactions energy: -590.881 where: short stacking energy: -251.957 Base-Backbone interact. energy: 1.491 local terms energy: -265.357301 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -59.126 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -874.773615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.773615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.069663 (E_RNA) where: Base-Base interactions energy: -603.919 where: short stacking energy: -261.444 Base-Backbone interact. energy: 1.414 local terms energy: -273.564757 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -72.106 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1135.393737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.393737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.494664 (E_RNA) where: Base-Base interactions energy: -789.130 where: short stacking energy: -358.504 Base-Backbone interact. energy: -1.578 local terms energy: -344.786712 where: bonds (distance) C4'-P energy: -61.017 bonds (distance) P-C4' energy: -61.802 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -54.202 tors. eta vs tors. theta energy: -99.912 Dist. restrs. and SS energy: 0.101 (S_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: 214 Temperature: 0.950000 Total energy: -1113.244259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.244259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.745064 (E_RNA) where: Base-Base interactions energy: -773.888 where: short stacking energy: -348.443 Base-Backbone interact. energy: -1.111 local terms energy: -338.745614 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -73.051 flat angles P-C4'-P energy: -48.832 tors. eta vs tors. theta energy: -100.657 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1100.644420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.644420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.173239 (E_RNA) where: Base-Base interactions energy: -753.536 where: short stacking energy: -355.326 Base-Backbone interact. energy: 0.401 local terms energy: -348.038003 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -74.210 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -105.363 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1047.776612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.776612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.328215 (E_RNA) where: Base-Base interactions energy: -698.650 where: short stacking energy: -317.432 Base-Backbone interact. energy: -0.183 local terms energy: -349.495069 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -77.771 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -97.235 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1025.287336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.287336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.421754 (E_RNA) where: Base-Base interactions energy: -704.368 where: short stacking energy: -327.873 Base-Backbone interact. energy: -0.517 local terms energy: -321.536089 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -74.484 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -92.924 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -966.425317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.425317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.075573 (E_RNA) where: Base-Base interactions energy: -661.221 where: short stacking energy: -293.321 Base-Backbone interact. energy: -1.391 local terms energy: -304.463590 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -50.646 tors. eta vs tors. theta energy: -80.260 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -981.198857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.198857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.018236 (E_RNA) where: Base-Base interactions energy: -685.059 where: short stacking energy: -303.508 Base-Backbone interact. energy: -0.610 local terms energy: -296.349171 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -72.522 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -90.992 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -924.357849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.357849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.646315 (E_RNA) where: Base-Base interactions energy: -647.494 where: short stacking energy: -289.971 Base-Backbone interact. energy: -1.129 local terms energy: -276.023565 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -77.920 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -897.767624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.767624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.104777 (E_RNA) where: Base-Base interactions energy: -625.217 where: short stacking energy: -277.242 Base-Backbone interact. energy: -0.534 local terms energy: -273.354147 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -66.319 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -74.267 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. 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: -783.052443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.052443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.428333 (E_RNA) where: Base-Base interactions energy: -561.365 where: short stacking energy: -238.974 Base-Backbone interact. energy: -0.879 local terms energy: -228.184242 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1151.354714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.354714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.508847 (E_RNA) where: Base-Base interactions energy: -794.018 where: short stacking energy: -359.632 Base-Backbone interact. energy: -1.205 local terms energy: -356.286273 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -67.130 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -49.953 tors. eta vs tors. theta energy: -101.380 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1128.494105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.494105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.833318 (E_RNA) where: Base-Base interactions energy: -777.657 where: short stacking energy: -351.407 Base-Backbone interact. energy: -0.510 local terms energy: -350.666726 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -66.439 flat angles C4'-P-C4' energy: -69.718 flat angles P-C4'-P energy: -52.355 tors. eta vs tors. theta energy: -104.264 Dist. restrs. and SS energy: 0.339 (S_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: -1074.892002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.892002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.377364 (E_RNA) where: Base-Base interactions energy: -742.432 where: short stacking energy: -335.693 Base-Backbone interact. energy: -0.280 local terms energy: -332.664492 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -74.898 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -95.560 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1050.079235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.079235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.519198 (E_RNA) where: Base-Base interactions energy: -703.432 where: short stacking energy: -325.452 Base-Backbone interact. energy: -0.578 local terms energy: -346.509606 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -68.724 flat angles C4'-P-C4' energy: -72.263 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -94.928 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1042.607809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.607809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.330914 (E_RNA) where: Base-Base interactions energy: -724.876 where: short stacking energy: -311.914 Base-Backbone interact. energy: 1.902 local terms energy: -320.356546 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -65.418 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -49.634 tors. eta vs tors. theta energy: -89.918 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -978.217427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.217427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.496680 (E_RNA) where: Base-Base interactions energy: -664.324 where: short stacking energy: -297.369 Base-Backbone interact. energy: 1.274 local terms energy: -315.447213 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -68.356 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -89.224 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -938.695013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.695013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.698221 (E_RNA) where: Base-Base interactions energy: -643.490 where: short stacking energy: -277.473 Base-Backbone interact. energy: -0.038 local terms energy: -297.170283 where: bonds (distance) C4'-P energy: -67.259 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -79.587 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -948.664970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.664970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.577532 (E_RNA) where: Base-Base interactions energy: -650.506 where: short stacking energy: -285.619 Base-Backbone interact. energy: 0.504 local terms energy: -299.575054 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -71.792 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -82.976 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -909.213050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.213050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.479683 (E_RNA) where: Base-Base interactions energy: -619.831 where: short stacking energy: -281.443 Base-Backbone interact. energy: -0.547 local terms energy: -290.101423 where: bonds (distance) C4'-P energy: -57.915 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -791.223276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.223276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.521729 (E_RNA) where: Base-Base interactions energy: -540.236 where: short stacking energy: -235.876 Base-Backbone interact. energy: 1.349 local terms energy: -256.635491 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1152.949040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.949040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.387386 (E_RNA) where: Base-Base interactions energy: -795.799 where: short stacking energy: -362.499 Base-Backbone interact. energy: -0.365 local terms energy: -357.223182 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -67.514 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -50.082 tors. eta vs tors. theta energy: -102.230 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1105.891391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.891391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.528865 (E_RNA) where: Base-Base interactions energy: -759.011 where: short stacking energy: -337.695 Base-Backbone interact. energy: -0.893 local terms energy: -346.625305 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -65.982 flat angles C4'-P-C4' energy: -78.841 flat angles P-C4'-P energy: -57.201 tors. eta vs tors. theta energy: -90.621 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1094.305812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.305812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.833716 (E_RNA) where: Base-Base interactions energy: -761.778 where: short stacking energy: -368.429 Base-Backbone interact. energy: -0.081 local terms energy: -332.974767 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -67.404 flat angles P-C4'-P energy: -47.786 tors. eta vs tors. theta energy: -105.566 Dist. restrs. and SS energy: 0.528 (S_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: 216 Temperature: 1.050000 Total energy: -1049.435060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.435060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.535685 (E_RNA) where: Base-Base interactions energy: -731.301 where: short stacking energy: -334.912 Base-Backbone interact. energy: -1.275 local terms energy: -316.959588 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -73.911 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -94.156 Dist. restrs. and SS energy: 0.101 (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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1017.383729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.383729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.971654 (E_RNA) where: Base-Base interactions energy: -706.753 where: short stacking energy: -323.590 Base-Backbone interact. energy: -1.222 local terms energy: -309.996689 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -88.507 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -998.350235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.350235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.859391 (E_RNA) where: Base-Base interactions energy: -689.772 where: short stacking energy: -297.986 Base-Backbone interact. energy: -0.746 local terms energy: -308.341419 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -67.197 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -951.901880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.901880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.033285 (E_RNA) where: Base-Base interactions energy: -665.888 where: short stacking energy: -292.157 Base-Backbone interact. energy: 1.200 local terms energy: -288.344843 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -66.539 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -80.298 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -956.798250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.798250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.385367 (E_RNA) where: Base-Base interactions energy: -642.963 where: short stacking energy: -275.784 Base-Backbone interact. energy: -0.526 local terms energy: -313.896679 where: bonds (distance) C4'-P energy: -60.478 bonds (distance) P-C4' energy: -70.856 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -83.907 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -928.184095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.184095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.313061 (E_RNA) where: Base-Base interactions energy: -641.941 where: short stacking energy: -273.769 Base-Backbone interact. energy: -1.162 local terms energy: -286.210706 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -81.716 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -807.815701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.815701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.575500 (E_RNA) where: Base-Base interactions energy: -571.648 where: short stacking energy: -251.821 Base-Backbone interact. energy: -1.073 local terms energy: -236.853718 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -63.992 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1162.927657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.927657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.048536 (E_RNA) where: Base-Base interactions energy: -809.337 where: short stacking energy: -365.985 Base-Backbone interact. energy: -0.975 local terms energy: -352.737050 where: bonds (distance) C4'-P energy: -58.233 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -76.658 flat angles P-C4'-P energy: -51.530 tors. eta vs tors. theta energy: -102.797 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1120.368423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.368423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.992114 (E_RNA) where: Base-Base interactions energy: -772.605 where: short stacking energy: -347.778 Base-Backbone interact. energy: -0.177 local terms energy: -348.209610 where: bonds (distance) C4'-P energy: -65.406 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -69.052 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -100.455 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1098.414425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.414425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.470900 (E_RNA) where: Base-Base interactions energy: -764.255 where: short stacking energy: -357.274 Base-Backbone interact. energy: -1.492 local terms energy: -333.723500 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -69.964 flat angles C4'-P-C4' energy: -67.619 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -105.686 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1029.234118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.234118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.622768 (E_RNA) where: Base-Base interactions energy: -695.374 where: short stacking energy: -312.538 Base-Backbone interact. energy: -0.952 local terms energy: -333.296718 where: bonds (distance) C4'-P energy: -69.085 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -68.367 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -92.812 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1021.970308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.970308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.679358 (E_RNA) where: Base-Base interactions energy: -692.259 where: short stacking energy: -319.584 Base-Backbone interact. energy: -1.499 local terms energy: -328.920855 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -49.140 tors. eta vs tors. theta energy: -94.681 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -987.347626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.347626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.170671 (E_RNA) where: Base-Base interactions energy: -683.279 where: short stacking energy: -308.652 Base-Backbone interact. energy: -0.486 local terms energy: -304.405813 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -48.182 tors. eta vs tors. theta energy: -82.887 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -982.660598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.660598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.468497 (E_RNA) where: Base-Base interactions energy: -677.451 where: short stacking energy: -306.724 Base-Backbone interact. energy: 1.093 local terms energy: -308.110428 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -66.404 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -85.313 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: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -932.774242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.774242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.322001 (E_RNA) where: Base-Base interactions energy: -656.031 where: short stacking energy: -293.138 Base-Backbone interact. energy: -1.712 local terms energy: -275.579624 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -72.025 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -866.467553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.467553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.289715 (E_RNA) where: Base-Base interactions energy: -621.123 where: short stacking energy: -266.745 Base-Backbone interact. energy: 0.024 local terms energy: -246.190468 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -842.254907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.254907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.303213 (E_RNA) where: Base-Base interactions energy: -570.227 where: short stacking energy: -241.231 Base-Backbone interact. energy: -0.957 local terms energy: -273.118990 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -63.688 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -62.821 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1159.835918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.835918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.180868 (E_RNA) where: Base-Base interactions energy: -807.607 where: short stacking energy: -375.008 Base-Backbone interact. energy: -0.251 local terms energy: -352.323234 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -76.335 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -106.579 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1117.983990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.983990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.306428 (E_RNA) where: Base-Base interactions energy: -762.093 where: short stacking energy: -354.305 Base-Backbone interact. energy: 0.387 local terms energy: -356.600187 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -72.234 flat angles P-C4'-P energy: -56.645 tors. eta vs tors. theta energy: -104.342 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1109.151552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.151552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.508023 (E_RNA) where: Base-Base interactions energy: -757.373 where: short stacking energy: -349.765 Base-Backbone interact. energy: -0.582 local terms energy: -351.552708 where: bonds (distance) C4'-P energy: -62.692 bonds (distance) P-C4' energy: -58.677 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -97.245 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1038.983591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.983591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.310245 (E_RNA) where: Base-Base interactions energy: -721.694 where: short stacking energy: -346.236 Base-Backbone interact. energy: 0.269 local terms energy: -317.885233 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -68.594 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -95.490 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1032.374504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.374504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.064960 (E_RNA) where: Base-Base interactions energy: -709.864 where: short stacking energy: -322.492 Base-Backbone interact. energy: 0.110 local terms energy: -323.310290 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -60.098 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -98.595 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -964.348939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.348939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.618426 (E_RNA) where: Base-Base interactions energy: -668.374 where: short stacking energy: -291.199 Base-Backbone interact. energy: -0.856 local terms energy: -295.389151 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -65.616 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -75.577 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -966.768418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.768418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.957868 (E_RNA) where: Base-Base interactions energy: -670.266 where: short stacking energy: -288.206 Base-Backbone interact. energy: -0.448 local terms energy: -296.243582 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -88.061 Dist. restrs. and SS energy: 0.189 (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: 218 Temperature: 1.250000 Total energy: -926.852892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.852892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.110621 (E_RNA) where: Base-Base interactions energy: -631.142 where: short stacking energy: -279.235 Base-Backbone interact. energy: -0.891 local terms energy: -296.077829 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -80.123 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -879.540930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.540930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.823725 (E_RNA) where: Base-Base interactions energy: -596.531 where: short stacking energy: -274.307 Base-Backbone interact. energy: 1.884 local terms energy: -287.176318 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -59.540 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -75.818 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -801.028244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.028244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.407037 (E_RNA) where: Base-Base interactions energy: -552.477 where: short stacking energy: -236.368 Base-Backbone interact. energy: -0.614 local terms energy: -249.316025 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1141.577293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.577293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.021681 (E_RNA) where: Base-Base interactions energy: -778.531 where: short stacking energy: -352.771 Base-Backbone interact. energy: -0.773 local terms energy: -362.717727 where: bonds (distance) C4'-P energy: -63.654 bonds (distance) P-C4' energy: -63.620 flat angles C4'-P-C4' energy: -75.696 flat angles P-C4'-P energy: -61.166 tors. eta vs tors. theta energy: -98.582 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1124.810150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.810150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.210580 (E_RNA) where: Base-Base interactions energy: -769.715 where: short stacking energy: -361.881 Base-Backbone interact. energy: 0.221 local terms energy: -355.717012 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -68.212 flat angles C4'-P-C4' energy: -71.211 flat angles P-C4'-P energy: -60.013 tors. eta vs tors. theta energy: -95.019 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1110.966582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.966582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.560482 (E_RNA) where: Base-Base interactions energy: -766.371 where: short stacking energy: -357.216 Base-Backbone interact. energy: -0.480 local terms energy: -344.709810 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -65.908 flat angles C4'-P-C4' energy: -73.711 flat angles P-C4'-P energy: -47.225 tors. eta vs tors. theta energy: -105.949 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1037.819759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.819759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.174671 (E_RNA) where: Base-Base interactions energy: -710.917 where: short stacking energy: -320.112 Base-Backbone interact. energy: -0.652 local terms energy: -326.605201 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -56.409 flat angles C4'-P-C4' energy: -75.990 flat angles P-C4'-P energy: -47.712 tors. eta vs tors. theta energy: -94.488 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1023.037238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.037238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.227703 (E_RNA) where: Base-Base interactions energy: -683.461 where: short stacking energy: -325.886 Base-Backbone interact. energy: -0.125 local terms energy: -341.642122 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -58.291 tors. eta vs tors. theta energy: -92.529 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1014.559736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.559736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.066243 (E_RNA) where: Base-Base interactions energy: -698.767 where: short stacking energy: -312.352 Base-Backbone interact. energy: 0.111 local terms energy: -316.410660 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -61.016 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -44.947 tors. eta vs tors. theta energy: -87.163 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -959.056394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.056394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.024945 (E_RNA) where: Base-Base interactions energy: -669.888 where: short stacking energy: -299.386 Base-Backbone interact. energy: -0.626 local terms energy: -289.511184 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -58.831 flat angles C4'-P-C4' energy: -64.199 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -73.875 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -940.086994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.086994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.546295 (E_RNA) where: Base-Base interactions energy: -669.441 where: short stacking energy: -292.195 Base-Backbone interact. energy: -0.314 local terms energy: -270.791229 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -78.558 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -925.370767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.370767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.989132 (E_RNA) where: Base-Base interactions energy: -636.043 where: short stacking energy: -279.153 Base-Backbone interact. energy: 1.464 local terms energy: -291.410560 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -82.628 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -769.613936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.613936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.245089 (E_RNA) where: Base-Base interactions energy: -521.683 where: short stacking energy: -230.445 Base-Backbone interact. energy: -0.879 local terms energy: -252.683105 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -57.976 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1152.796162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.796162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.008735 (E_RNA) where: Base-Base interactions energy: -804.304 where: short stacking energy: -370.662 Base-Backbone interact. energy: 0.141 local terms energy: -348.845290 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -63.833 flat angles C4'-P-C4' energy: -68.120 flat angles P-C4'-P energy: -47.197 tors. eta vs tors. theta energy: -105.714 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1107.002286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.002286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.171194 (E_RNA) where: Base-Base interactions energy: -769.863 where: short stacking energy: -342.091 Base-Backbone interact. energy: 1.381 local terms energy: -338.689375 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -95.017 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1101.040790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.040790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.514832 (E_RNA) where: Base-Base interactions energy: -757.617 where: short stacking energy: -349.349 Base-Backbone interact. energy: -0.715 local terms energy: -343.182269 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -64.008 flat angles C4'-P-C4' energy: -75.251 flat angles P-C4'-P energy: -46.847 tors. eta vs tors. theta energy: -101.889 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1064.459598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.459598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.571874 (E_RNA) where: Base-Base interactions energy: -721.979 where: short stacking energy: -335.975 Base-Backbone interact. energy: -0.432 local terms energy: -342.161722 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -74.005 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -104.640 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1035.239701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.239701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.189070 (E_RNA) where: Base-Base interactions energy: -714.553 where: short stacking energy: -323.736 Base-Backbone interact. energy: 0.050 local terms energy: -321.686044 where: bonds (distance) C4'-P energy: -62.599 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -94.712 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1069.489464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.489464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.064400 (E_RNA) where: Base-Base interactions energy: -728.695 where: short stacking energy: -332.993 Base-Backbone interact. energy: -0.218 local terms energy: -341.151975 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -70.538 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -104.435 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -939.428491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.428491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.280056 (E_RNA) where: Base-Base interactions energy: -639.121 where: short stacking energy: -298.596 Base-Backbone interact. energy: 0.242 local terms energy: -304.400732 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -90.033 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: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -954.004314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.004314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.030710 (E_RNA) where: Base-Base interactions energy: -660.404 where: short stacking energy: -287.574 Base-Backbone interact. energy: -0.869 local terms energy: -293.757541 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -82.354 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -913.852195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.852195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.811086 (E_RNA) where: Base-Base interactions energy: -638.071 where: short stacking energy: -281.464 Base-Backbone interact. energy: -0.533 local terms energy: -276.207557 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -84.883 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -798.238589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.238589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.343711 (E_RNA) where: Base-Base interactions energy: -543.429 where: short stacking energy: -235.889 Base-Backbone interact. energy: -0.399 local terms energy: -261.515576 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -61.817 Dist. restrs. and SS energy: 7.105 (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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1164.091450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.091450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.371755 (E_RNA) where: Base-Base interactions energy: -805.497 where: short stacking energy: -368.850 Base-Backbone interact. energy: -0.592 local terms energy: -358.282428 where: bonds (distance) C4'-P energy: -60.465 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -74.274 flat angles P-C4'-P energy: -53.303 tors. eta vs tors. theta energy: -107.841 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1118.271362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.271362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.684939 (E_RNA) where: Base-Base interactions energy: -765.304 where: short stacking energy: -355.999 Base-Backbone interact. energy: -0.488 local terms energy: -352.893280 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -73.682 flat angles P-C4'-P energy: -55.681 tors. eta vs tors. theta energy: -106.420 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1083.571545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.571545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.491014 (E_RNA) where: Base-Base interactions energy: -731.558 where: short stacking energy: -332.573 Base-Backbone interact. energy: -1.063 local terms energy: -351.869973 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -67.126 flat angles C4'-P-C4' energy: -71.884 flat angles P-C4'-P energy: -57.852 tors. eta vs tors. theta energy: -92.896 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1076.201614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.201614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.522583 (E_RNA) where: Base-Base interactions energy: -720.876 where: short stacking energy: -343.901 Base-Backbone interact. energy: -0.982 local terms energy: -354.665098 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -63.873 flat angles C4'-P-C4' energy: -79.258 flat angles P-C4'-P energy: -49.570 tors. eta vs tors. theta energy: -101.358 Dist. restrs. and SS energy: 0.321 (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: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1034.075332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.075332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.363866 (E_RNA) where: Base-Base interactions energy: -723.156 where: short stacking energy: -329.818 Base-Backbone interact. energy: -0.595 local terms energy: -310.613224 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -66.329 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -89.747 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -980.464886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.464886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.434192 (E_RNA) where: Base-Base interactions energy: -684.719 where: short stacking energy: -312.482 Base-Backbone interact. energy: -0.211 local terms energy: -296.504433 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -60.686 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -85.978 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -952.551729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.551729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.102601 (E_RNA) where: Base-Base interactions energy: -658.954 where: short stacking energy: -287.825 Base-Backbone interact. energy: -0.483 local terms energy: -293.665739 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -50.624 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -951.985818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.985818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.533702 (E_RNA) where: Base-Base interactions energy: -671.587 where: short stacking energy: -304.385 Base-Backbone interact. energy: 0.792 local terms energy: -281.738870 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -85.177 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -901.573389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.573389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.651631 (E_RNA) where: Base-Base interactions energy: -622.454 where: short stacking energy: -274.843 Base-Backbone interact. energy: -0.222 local terms energy: -279.975041 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -77.263 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -773.833974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.833974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.673700 (E_RNA) where: Base-Base interactions energy: -551.839 where: short stacking energy: -227.355 Base-Backbone interact. energy: -0.276 local terms energy: -226.558265 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1143.966457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.966457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.242178 (E_RNA) where: Base-Base interactions energy: -784.459 where: short stacking energy: -366.555 Base-Backbone interact. energy: -1.667 local terms energy: -358.116240 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -73.361 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -101.562 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1113.080886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.080886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.521778 (E_RNA) where: Base-Base interactions energy: -767.561 where: short stacking energy: -368.421 Base-Backbone interact. energy: -0.899 local terms energy: -345.062671 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -71.291 flat angles C4'-P-C4' energy: -73.798 flat angles P-C4'-P energy: -45.719 tors. eta vs tors. theta energy: -103.825 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1107.132841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.132841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.586639 (E_RNA) where: Base-Base interactions energy: -762.013 where: short stacking energy: -346.452 Base-Backbone interact. energy: -0.978 local terms energy: -344.595022 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -70.408 flat angles C4'-P-C4' energy: -71.691 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -102.044 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1048.274118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.274118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.105063 (E_RNA) where: Base-Base interactions energy: -715.654 where: short stacking energy: -335.624 Base-Backbone interact. energy: 4.120 local terms energy: -337.570602 where: bonds (distance) C4'-P energy: -60.060 bonds (distance) P-C4' energy: -65.260 flat angles C4'-P-C4' energy: -77.752 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -98.643 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1029.698068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.698068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.201665 (E_RNA) where: Base-Base interactions energy: -718.054 where: short stacking energy: -331.087 Base-Backbone interact. energy: -3.030 local terms energy: -309.117642 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -92.524 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -990.799700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.799700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.761440 (E_RNA) where: Base-Base interactions energy: -680.015 where: short stacking energy: -311.217 Base-Backbone interact. energy: -1.064 local terms energy: -310.682454 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -57.509 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -88.717 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -992.946473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.946473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.482406 (E_RNA) where: Base-Base interactions energy: -692.201 where: short stacking energy: -318.099 Base-Backbone interact. energy: -1.396 local terms energy: -299.884938 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -88.616 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -947.319663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.319663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.029565 (E_RNA) where: Base-Base interactions energy: -643.502 where: short stacking energy: -290.556 Base-Backbone interact. energy: -0.066 local terms energy: -304.462118 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -65.944 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -86.395 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -826.587616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.587616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.858418 (E_RNA) where: Base-Base interactions energy: -576.874 where: short stacking energy: -251.387 Base-Backbone interact. energy: -0.717 local terms energy: -255.267812 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -862.596812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.596812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.180296 (E_RNA) where: Base-Base interactions energy: -582.274 where: short stacking energy: -249.180 Base-Backbone interact. energy: -1.033 local terms energy: -279.873203 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1154.729959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.729959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.120405 (E_RNA) where: Base-Base interactions energy: -787.850 where: short stacking energy: -374.296 Base-Backbone interact. energy: -0.968 local terms energy: -366.302299 where: bonds (distance) C4'-P energy: -63.547 bonds (distance) P-C4' energy: -68.792 flat angles C4'-P-C4' energy: -81.233 flat angles P-C4'-P energy: -43.614 tors. eta vs tors. theta energy: -109.117 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1112.755161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.755161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.529941 (E_RNA) where: Base-Base interactions energy: -780.251 where: short stacking energy: -351.903 Base-Backbone interact. energy: -0.280 local terms energy: -332.999798 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -66.875 flat angles C4'-P-C4' energy: -68.687 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -101.931 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1083.701443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.701443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.449190 (E_RNA) where: Base-Base interactions energy: -736.350 where: short stacking energy: -350.374 Base-Backbone interact. energy: -0.983 local terms energy: -347.115549 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -57.305 tors. eta vs tors. theta energy: -99.189 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1043.670856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.670856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.200163 (E_RNA) where: Base-Base interactions energy: -710.098 where: short stacking energy: -316.229 Base-Backbone interact. energy: -0.347 local terms energy: -333.755249 where: bonds (distance) C4'-P energy: -66.708 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -71.162 flat angles P-C4'-P energy: -50.632 tors. eta vs tors. theta energy: -90.676 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1060.254404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.254404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.583953 (E_RNA) where: Base-Base interactions energy: -729.888 where: short stacking energy: -343.273 Base-Backbone interact. energy: 0.876 local terms energy: -331.571989 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -66.600 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -102.600 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -992.547870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.547870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.824805 (E_RNA) where: Base-Base interactions energy: -685.698 where: short stacking energy: -310.423 Base-Backbone interact. energy: -0.191 local terms energy: -307.936239 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -91.247 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -990.523994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.523994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.999579 (E_RNA) where: Base-Base interactions energy: -688.196 where: short stacking energy: -321.850 Base-Backbone interact. energy: 0.170 local terms energy: -302.974257 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -70.651 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -97.888 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -919.134168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.134168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.903165 (E_RNA) where: Base-Base interactions energy: -625.857 where: short stacking energy: -282.296 Base-Backbone interact. energy: -0.324 local terms energy: -293.722138 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -68.969 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -79.918 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -812.088547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.088547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.221221 (E_RNA) where: Base-Base interactions energy: -553.701 where: short stacking energy: -238.041 Base-Backbone interact. energy: 0.502 local terms energy: -261.022176 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -843.517089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.517089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.675791 (E_RNA) where: Base-Base interactions energy: -569.131 where: short stacking energy: -243.509 Base-Backbone interact. energy: 0.245 local terms energy: -275.789931 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1150.410316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.410316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.887951 (E_RNA) where: Base-Base interactions energy: -773.293 where: short stacking energy: -379.306 Base-Backbone interact. energy: -0.269 local terms energy: -377.326311 where: bonds (distance) C4'-P energy: -69.211 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -76.534 flat angles P-C4'-P energy: -55.581 tors. eta vs tors. theta energy: -111.747 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1131.745297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.745297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.361594 (E_RNA) where: Base-Base interactions energy: -765.414 where: short stacking energy: -364.512 Base-Backbone interact. energy: 0.282 local terms energy: -367.229318 where: bonds (distance) C4'-P energy: -67.095 bonds (distance) P-C4' energy: -69.994 flat angles C4'-P-C4' energy: -77.416 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -103.827 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1086.833907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.833907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.365580 (E_RNA) where: Base-Base interactions energy: -759.486 where: short stacking energy: -354.948 Base-Backbone interact. energy: -0.544 local terms energy: -327.335395 where: bonds (distance) C4'-P energy: -67.025 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -66.815 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -95.874 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1026.604739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.604739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.800196 (E_RNA) where: Base-Base interactions energy: -738.145 where: short stacking energy: -335.471 Base-Backbone interact. energy: -0.396 local terms energy: -289.259276 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -88.224 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1058.274775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.274775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.656660 (E_RNA) where: Base-Base interactions energy: -727.881 where: short stacking energy: -313.792 Base-Backbone interact. energy: -0.447 local terms energy: -330.328947 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -72.563 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -93.943 Dist. restrs. and SS energy: 0.382 (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: 224 Temperature: 1.150000 Total energy: -998.599565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.599565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.036503 (E_RNA) where: Base-Base interactions energy: -681.588 where: short stacking energy: -317.565 Base-Backbone interact. energy: 1.887 local terms energy: -319.335285 where: bonds (distance) C4'-P energy: -63.015 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -68.112 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -91.143 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1008.450452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.450452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.254343 (E_RNA) where: Base-Base interactions energy: -682.034 where: short stacking energy: -314.627 Base-Backbone interact. energy: -0.134 local terms energy: -327.086718 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -98.469 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -882.879024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.879024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.542387 (E_RNA) where: Base-Base interactions energy: -621.045 where: short stacking energy: -273.052 Base-Backbone interact. energy: 0.506 local terms energy: -263.004087 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -73.707 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -882.187356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.187356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.562511 (E_RNA) where: Base-Base interactions energy: -603.529 where: short stacking energy: -263.989 Base-Backbone interact. energy: -0.168 local terms energy: -279.865759 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -61.002 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -64.231 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -791.037996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.037996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.737972 (E_RNA) where: Base-Base interactions energy: -547.221 where: short stacking energy: -239.841 Base-Backbone interact. energy: -0.514 local terms energy: -249.002938 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 5.700 (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: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1164.708545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.708545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.131309 (E_RNA) where: Base-Base interactions energy: -790.728 where: short stacking energy: -379.831 Base-Backbone interact. energy: -0.048 local terms energy: -374.355850 where: bonds (distance) C4'-P energy: -65.689 bonds (distance) P-C4' energy: -64.023 flat angles C4'-P-C4' energy: -80.077 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -111.494 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1136.037671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.037671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.282728 (E_RNA) where: Base-Base interactions energy: -775.013 where: short stacking energy: -349.559 Base-Backbone interact. energy: 0.520 local terms energy: -361.788837 where: bonds (distance) C4'-P energy: -64.932 bonds (distance) P-C4' energy: -72.940 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -103.470 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1081.416328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.416328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.678903 (E_RNA) where: Base-Base interactions energy: -743.914 where: short stacking energy: -322.490 Base-Backbone interact. energy: 1.897 local terms energy: -339.661623 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -87.186 Dist. restrs. and SS energy: 0.263 (S_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: 225 Temperature: 1.050000 Total energy: -1068.787108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.787108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.978418 (E_RNA) where: Base-Base interactions energy: -744.452 where: short stacking energy: -335.834 Base-Backbone interact. energy: -1.393 local terms energy: -323.133861 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -102.843 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1011.032050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.032050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.396367 (E_RNA) where: Base-Base interactions energy: -688.720 where: short stacking energy: -308.043 Base-Backbone interact. energy: -0.535 local terms energy: -322.141421 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -64.828 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -86.357 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -990.667189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.667189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.259521 (E_RNA) where: Base-Base interactions energy: -689.321 where: short stacking energy: -304.533 Base-Backbone interact. energy: -0.754 local terms energy: -301.183794 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -82.699 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -942.817905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.817905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.731794 (E_RNA) where: Base-Base interactions energy: -648.950 where: short stacking energy: -286.313 Base-Backbone interact. energy: -0.422 local terms energy: -296.359983 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -82.886 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -906.570609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.570609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.975225 (E_RNA) where: Base-Base interactions energy: -633.450 where: short stacking energy: -271.737 Base-Backbone interact. energy: -0.905 local terms energy: -272.620267 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -69.320 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: 0.405 (S_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: 225 Temperature: 1.300000 Total energy: -881.762958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.762958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.135857 (E_RNA) where: Base-Base interactions energy: -616.827 where: short stacking energy: -264.890 Base-Backbone interact. energy: -0.570 local terms energy: -264.738744 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -68.063 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -804.838408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.838408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.419248 (E_RNA) where: Base-Base interactions energy: -566.167 where: short stacking energy: -235.533 Base-Backbone interact. energy: -1.517 local terms energy: -239.735329 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1129.562616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.562616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.048336 (E_RNA) where: Base-Base interactions energy: -773.721 where: short stacking energy: -366.005 Base-Backbone interact. energy: 1.417 local terms energy: -357.744755 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -74.463 flat angles P-C4'-P energy: -54.553 tors. eta vs tors. theta energy: -108.395 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1113.722774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.722774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.091217 (E_RNA) where: Base-Base interactions energy: -763.394 where: short stacking energy: -357.247 Base-Backbone interact. energy: -1.050 local terms energy: -349.647244 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -47.885 tors. eta vs tors. theta energy: -99.092 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1085.648298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.648298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.038224 (E_RNA) where: Base-Base interactions energy: -751.249 where: short stacking energy: -349.108 Base-Backbone interact. energy: -2.197 local terms energy: -332.592257 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -61.811 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -100.181 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1058.170774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.170774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.937934 (E_RNA) where: Base-Base interactions energy: -726.943 where: short stacking energy: -335.113 Base-Backbone interact. energy: 1.072 local terms energy: -333.067356 where: bonds (distance) C4'-P energy: -61.979 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -67.941 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -99.846 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1048.962937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.962937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.456167 (E_RNA) where: Base-Base interactions energy: -723.618 where: short stacking energy: -319.699 Base-Backbone interact. energy: -0.738 local terms energy: -325.100361 where: bonds (distance) C4'-P energy: -66.192 bonds (distance) P-C4' energy: -64.843 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -88.200 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -999.626781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.626781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.158951 (E_RNA) where: Base-Base interactions energy: -681.359 where: short stacking energy: -319.556 Base-Backbone interact. energy: -0.520 local terms energy: -318.280907 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -975.492259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.492259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.324004 (E_RNA) where: Base-Base interactions energy: -676.637 where: short stacking energy: -299.418 Base-Backbone interact. energy: -0.258 local terms energy: -299.429221 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -67.977 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -84.484 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -902.550664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.550664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.053336 (E_RNA) where: Base-Base interactions energy: -620.356 where: short stacking energy: -272.450 Base-Backbone interact. energy: 4.261 local terms energy: -288.957562 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -71.384 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -858.426331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.426331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.996849 (E_RNA) where: Base-Base interactions energy: -600.953 where: short stacking energy: -268.881 Base-Backbone interact. energy: 2.011 local terms energy: -261.054342 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -781.764141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.764141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.048761 (E_RNA) where: Base-Base interactions energy: -544.646 where: short stacking energy: -228.803 Base-Backbone interact. energy: -0.821 local terms energy: -239.582385 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 3.285 (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: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1150.650025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.650025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.777438 (E_RNA) where: Base-Base interactions energy: -781.077 where: short stacking energy: -368.185 Base-Backbone interact. energy: -0.449 local terms energy: -369.251676 where: bonds (distance) C4'-P energy: -66.809 bonds (distance) P-C4' energy: -67.892 flat angles C4'-P-C4' energy: -78.362 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -104.412 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1141.972723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.972723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.415408 (E_RNA) where: Base-Base interactions energy: -782.316 where: short stacking energy: -351.171 Base-Backbone interact. energy: -0.996 local terms energy: -359.103117 where: bonds (distance) C4'-P energy: -66.458 bonds (distance) P-C4' energy: -72.117 flat angles C4'-P-C4' energy: -75.487 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -97.491 Dist. restrs. and SS energy: 0.443 (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: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1077.251751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.251751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.067437 (E_RNA) where: Base-Base interactions energy: -730.588 where: short stacking energy: -331.349 Base-Backbone interact. energy: -0.545 local terms energy: -346.934553 where: bonds (distance) C4'-P energy: -64.143 bonds (distance) P-C4' energy: -61.755 flat angles C4'-P-C4' energy: -68.187 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -101.210 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1072.869269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.869269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.301902 (E_RNA) where: Base-Base interactions energy: -721.748 where: short stacking energy: -344.086 Base-Backbone interact. energy: 0.188 local terms energy: -351.742348 where: bonds (distance) C4'-P energy: -64.317 bonds (distance) P-C4' energy: -66.562 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -48.530 tors. eta vs tors. theta energy: -101.200 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1041.171093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.171093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.375035 (E_RNA) where: Base-Base interactions energy: -726.058 where: short stacking energy: -331.761 Base-Backbone interact. energy: -0.395 local terms energy: -316.921845 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -96.217 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -996.419625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.419625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.995849 (E_RNA) where: Base-Base interactions energy: -676.806 where: short stacking energy: -302.707 Base-Backbone interact. energy: 0.179 local terms energy: -320.368698 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -67.065 flat angles C4'-P-C4' energy: -65.178 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -87.342 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -994.081682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.081682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.509271 (E_RNA) where: Base-Base interactions energy: -693.273 where: short stacking energy: -303.441 Base-Backbone interact. energy: -0.398 local terms energy: -300.838712 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -68.321 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -900.728316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.728316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.564137 (E_RNA) where: Base-Base interactions energy: -617.571 where: short stacking energy: -265.432 Base-Backbone interact. energy: -0.292 local terms energy: -283.701509 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -867.280475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.280475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.083148 (E_RNA) where: Base-Base interactions energy: -597.535 where: short stacking energy: -255.621 Base-Backbone interact. energy: -1.452 local terms energy: -269.095584 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -781.499827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.499827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.685643 (E_RNA) where: Base-Base interactions energy: -540.492 where: short stacking energy: -237.124 Base-Backbone interact. energy: -1.604 local terms energy: -243.589610 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1149.157976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.157976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.726531 (E_RNA) where: Base-Base interactions energy: -791.123 where: short stacking energy: -368.388 Base-Backbone interact. energy: -0.732 local terms energy: -357.872382 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -78.288 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -104.652 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1113.557148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.557148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.045824 (E_RNA) where: Base-Base interactions energy: -762.193 where: short stacking energy: -362.634 Base-Backbone interact. energy: -0.303 local terms energy: -351.549862 where: bonds (distance) C4'-P energy: -66.473 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -75.290 flat angles P-C4'-P energy: -50.166 tors. eta vs tors. theta energy: -103.565 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1103.169378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.169378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.562007 (E_RNA) where: Base-Base interactions energy: -747.450 where: short stacking energy: -354.502 Base-Backbone interact. energy: -0.540 local terms energy: -355.572023 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -69.111 flat angles C4'-P-C4' energy: -75.417 flat angles P-C4'-P energy: -52.355 tors. eta vs tors. theta energy: -103.962 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1058.943069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.943069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.990389 (E_RNA) where: Base-Base interactions energy: -722.282 where: short stacking energy: -346.779 Base-Backbone interact. energy: -0.483 local terms energy: -337.224921 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -73.170 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -101.480 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1045.690488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.690488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.896992 (E_RNA) where: Base-Base interactions energy: -724.831 where: short stacking energy: -340.405 Base-Backbone interact. energy: 0.026 local terms energy: -321.092569 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -48.085 tors. eta vs tors. theta energy: -94.499 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -976.729882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.729882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.181701 (E_RNA) where: Base-Base interactions energy: -690.659 where: short stacking energy: -296.842 Base-Backbone interact. energy: -0.081 local terms energy: -286.441712 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -86.636 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -959.604144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.604144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.846863 (E_RNA) where: Base-Base interactions energy: -649.264 where: short stacking energy: -278.364 Base-Backbone interact. energy: 0.144 local terms energy: -310.726648 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -65.911 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -78.208 Dist. restrs. and SS energy: 0.243 (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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -936.181822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.181822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.152153 (E_RNA) where: Base-Base interactions energy: -651.796 where: short stacking energy: -294.572 Base-Backbone interact. energy: -1.228 local terms energy: -284.127765 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -63.207 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -81.066 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -880.903819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.903819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.703919 (E_RNA) where: Base-Base interactions energy: -605.745 where: short stacking energy: -266.529 Base-Backbone interact. energy: -0.740 local terms energy: -275.218736 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -72.482 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -774.524198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.524198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.491366 (E_RNA) where: Base-Base interactions energy: -530.079 where: short stacking energy: -220.963 Base-Backbone interact. energy: -1.475 local terms energy: -251.937624 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -62.427 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -55.283 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1141.855500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.855500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.465759 (E_RNA) where: Base-Base interactions energy: -791.344 where: short stacking energy: -361.719 Base-Backbone interact. energy: -0.925 local terms energy: -350.196996 where: bonds (distance) C4'-P energy: -61.234 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -77.124 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -101.535 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1117.295439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.295439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.576979 (E_RNA) where: Base-Base interactions energy: -754.912 where: short stacking energy: -343.830 Base-Backbone interact. energy: -0.275 local terms energy: -362.389936 where: bonds (distance) C4'-P energy: -67.324 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -79.285 flat angles P-C4'-P energy: -49.780 tors. eta vs tors. theta energy: -101.412 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1098.829191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.829191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.651249 (E_RNA) where: Base-Base interactions energy: -751.059 where: short stacking energy: -354.095 Base-Backbone interact. energy: -0.082 local terms energy: -348.510496 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -74.825 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -104.492 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1042.053608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.053608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.700769 (E_RNA) where: Base-Base interactions energy: -714.006 where: short stacking energy: -319.855 Base-Backbone interact. energy: 1.706 local terms energy: -330.400869 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -70.163 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -93.895 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1048.713514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.713514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.049243 (E_RNA) where: Base-Base interactions energy: -713.169 where: short stacking energy: -338.537 Base-Backbone interact. energy: -0.717 local terms energy: -335.163015 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -61.792 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -98.187 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1009.646328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.646328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.122833 (E_RNA) where: Base-Base interactions energy: -690.573 where: short stacking energy: -311.247 Base-Backbone interact. energy: -0.291 local terms energy: -319.259437 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -66.526 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -96.023 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -936.145601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.145601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.844034 (E_RNA) where: Base-Base interactions energy: -630.290 where: short stacking energy: -272.826 Base-Backbone interact. energy: 1.200 local terms energy: -309.754070 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -69.437 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -74.899 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -900.525551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.525551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.775231 (E_RNA) where: Base-Base interactions energy: -629.032 where: short stacking energy: -266.259 Base-Backbone interact. energy: 3.061 local terms energy: -274.803829 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -899.546333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.546333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.026789 (E_RNA) where: Base-Base interactions energy: -648.547 where: short stacking energy: -283.048 Base-Backbone interact. energy: 0.735 local terms energy: -252.215259 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -82.485 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -735.335062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.335062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.011663 (E_RNA) where: Base-Base interactions energy: -523.774 where: short stacking energy: -211.161 Base-Backbone interact. energy: -0.498 local terms energy: -217.738859 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -45.223 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: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1154.514433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.514433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.574722 (E_RNA) where: Base-Base interactions energy: -791.518 where: short stacking energy: -356.959 Base-Backbone interact. energy: -0.824 local terms energy: -362.232818 where: bonds (distance) C4'-P energy: -62.392 bonds (distance) P-C4' energy: -64.736 flat angles C4'-P-C4' energy: -78.511 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -103.730 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1092.520200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.520200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.981590 (E_RNA) where: Base-Base interactions energy: -740.697 where: short stacking energy: -345.184 Base-Backbone interact. energy: 0.668 local terms energy: -352.952186 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -72.555 flat angles P-C4'-P energy: -48.253 tors. eta vs tors. theta energy: -103.879 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1071.168272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.168272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.539819 (E_RNA) where: Base-Base interactions energy: -741.689 where: short stacking energy: -345.813 Base-Backbone interact. energy: -0.683 local terms energy: -329.167297 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -64.848 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -103.159 Dist. restrs. and SS energy: 0.372 (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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1035.112410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.112410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.644814 (E_RNA) where: Base-Base interactions energy: -717.229 where: short stacking energy: -320.788 Base-Backbone interact. energy: -0.844 local terms energy: -317.572428 where: bonds (distance) C4'-P energy: -59.941 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -69.184 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -90.284 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1024.476296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.476296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.232273 (E_RNA) where: Base-Base interactions energy: -714.091 where: short stacking energy: -309.073 Base-Backbone interact. energy: -0.731 local terms energy: -310.410752 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -88.721 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -984.077421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.077421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.739925 (E_RNA) where: Base-Base interactions energy: -684.687 where: short stacking energy: -322.032 Base-Backbone interact. energy: 2.389 local terms energy: -302.441800 where: bonds (distance) C4'-P energy: -60.743 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -95.942 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -969.758900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.758900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.173237 (E_RNA) where: Base-Base interactions energy: -663.589 where: short stacking energy: -303.666 Base-Backbone interact. energy: -0.588 local terms energy: -305.996062 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -65.128 flat angles P-C4'-P energy: -45.821 tors. eta vs tors. theta energy: -85.146 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -922.226351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.226351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.971702 (E_RNA) where: Base-Base interactions energy: -631.525 where: short stacking energy: -298.724 Base-Backbone interact. energy: -0.402 local terms energy: -291.045240 where: bonds (distance) C4'-P energy: -61.674 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -77.536 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -870.904470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.904470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.588101 (E_RNA) where: Base-Base interactions energy: -597.769 where: short stacking energy: -240.391 Base-Backbone interact. energy: 0.101 local terms energy: -273.919582 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -69.870 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -760.984197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.984197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.530289 (E_RNA) where: Base-Base interactions energy: -522.279 where: short stacking energy: -218.783 Base-Backbone interact. energy: 0.035 local terms energy: -245.285911 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 6.546 (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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1158.029989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.029989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.416635 (E_RNA) where: Base-Base interactions energy: -792.656 where: short stacking energy: -365.858 Base-Backbone interact. energy: -0.123 local terms energy: -365.637663 where: bonds (distance) C4'-P energy: -65.696 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -74.624 flat angles P-C4'-P energy: -54.922 tors. eta vs tors. theta energy: -103.047 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1108.227687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.227687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.999470 (E_RNA) where: Base-Base interactions energy: -741.989 where: short stacking energy: -334.861 Base-Backbone interact. energy: -0.188 local terms energy: -366.822626 where: bonds (distance) C4'-P energy: -64.310 bonds (distance) P-C4' energy: -72.590 flat angles C4'-P-C4' energy: -75.287 flat angles P-C4'-P energy: -54.602 tors. eta vs tors. theta energy: -100.033 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1076.679723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.679723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.983365 (E_RNA) where: Base-Base interactions energy: -744.862 where: short stacking energy: -352.899 Base-Backbone interact. energy: 0.338 local terms energy: -332.459892 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -97.629 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1059.045505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.045505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.278518 (E_RNA) where: Base-Base interactions energy: -729.240 where: short stacking energy: -322.603 Base-Backbone interact. energy: -0.463 local terms energy: -329.575118 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -69.049 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -96.502 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1021.670170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.670170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.468178 (E_RNA) where: Base-Base interactions energy: -709.140 where: short stacking energy: -324.277 Base-Backbone interact. energy: -0.193 local terms energy: -313.135723 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -71.461 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -88.131 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -990.269090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.269090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.281940 (E_RNA) where: Base-Base interactions energy: -670.465 where: short stacking energy: -320.434 Base-Backbone interact. energy: 0.032 local terms energy: -320.848730 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -55.436 tors. eta vs tors. theta energy: -96.833 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -986.382983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.382983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.913480 (E_RNA) where: Base-Base interactions energy: -684.444 where: short stacking energy: -295.643 Base-Backbone interact. energy: -0.324 local terms energy: -303.145805 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -65.164 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -88.100 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -932.061352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.061352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.650996 (E_RNA) where: Base-Base interactions energy: -643.032 where: short stacking energy: -283.538 Base-Backbone interact. energy: -0.563 local terms energy: -289.056390 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -907.261667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.261667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.620199 (E_RNA) where: Base-Base interactions energy: -626.101 where: short stacking energy: -274.981 Base-Backbone interact. energy: 0.831 local terms energy: -282.349558 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -84.488 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -833.851163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.851163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.390260 (E_RNA) where: Base-Base interactions energy: -568.500 where: short stacking energy: -237.269 Base-Backbone interact. energy: -1.125 local terms energy: -266.765236 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1148.898395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.898395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.413368 (E_RNA) where: Base-Base interactions energy: -781.689 where: short stacking energy: -350.118 Base-Backbone interact. energy: -0.717 local terms energy: -367.007744 where: bonds (distance) C4'-P energy: -71.998 bonds (distance) P-C4' energy: -64.361 flat angles C4'-P-C4' energy: -77.918 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -100.368 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1118.558293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.558293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.947184 (E_RNA) where: Base-Base interactions energy: -764.739 where: short stacking energy: -362.993 Base-Backbone interact. energy: 1.159 local terms energy: -355.366729 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -65.551 flat angles C4'-P-C4' energy: -74.979 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -107.192 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1049.786740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.786740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.169162 (E_RNA) where: Base-Base interactions energy: -731.878 where: short stacking energy: -332.333 Base-Backbone interact. energy: -1.043 local terms energy: -317.248399 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -93.278 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1051.411226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.411226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.047780 (E_RNA) where: Base-Base interactions energy: -729.444 where: short stacking energy: -330.950 Base-Backbone interact. energy: -0.042 local terms energy: -322.562158 where: bonds (distance) C4'-P energy: -62.730 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -68.084 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -92.479 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1017.106236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.106236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.816013 (E_RNA) where: Base-Base interactions energy: -701.814 where: short stacking energy: -313.387 Base-Backbone interact. energy: -0.641 local terms energy: -315.361286 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -71.317 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -94.119 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1010.692763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.692763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.208984 (E_RNA) where: Base-Base interactions energy: -689.972 where: short stacking energy: -309.415 Base-Backbone interact. energy: -0.167 local terms energy: -321.070267 where: bonds (distance) C4'-P energy: -61.734 bonds (distance) P-C4' energy: -63.920 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -95.346 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -989.120186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.120186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.674526 (E_RNA) where: Base-Base interactions energy: -689.237 where: short stacking energy: -308.346 Base-Backbone interact. energy: -0.186 local terms energy: -300.250751 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -90.362 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -935.616344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.616344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.169146 (E_RNA) where: Base-Base interactions energy: -641.325 where: short stacking energy: -285.527 Base-Backbone interact. energy: -0.914 local terms energy: -293.930222 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -60.545 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -907.595902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.595902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.174712 (E_RNA) where: Base-Base interactions energy: -617.181 where: short stacking energy: -255.377 Base-Backbone interact. energy: 0.208 local terms energy: -291.201666 where: bonds (distance) C4'-P energy: -61.841 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -75.067 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -796.953781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.953781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.591907 (E_RNA) where: Base-Base interactions energy: -550.170 where: short stacking energy: -226.967 Base-Backbone interact. energy: 0.005 local terms energy: -257.426967 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 10.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1159.964085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.964085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.291320 (E_RNA) where: Base-Base interactions energy: -804.857 where: short stacking energy: -377.206 Base-Backbone interact. energy: -0.995 local terms energy: -354.439564 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -76.656 flat angles P-C4'-P energy: -56.215 tors. eta vs tors. theta energy: -101.428 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1107.790703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.790703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.985152 (E_RNA) where: Base-Base interactions energy: -747.744 where: short stacking energy: -357.161 Base-Backbone interact. energy: 0.189 local terms energy: -360.430426 where: bonds (distance) C4'-P energy: -60.572 bonds (distance) P-C4' energy: -70.596 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -50.455 tors. eta vs tors. theta energy: -102.424 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1083.268684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.268684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.638066 (E_RNA) where: Base-Base interactions energy: -745.897 where: short stacking energy: -328.953 Base-Backbone interact. energy: 0.752 local terms energy: -338.492949 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -63.046 flat angles C4'-P-C4' energy: -74.200 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -90.866 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1054.193508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.193508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.646077 (E_RNA) where: Base-Base interactions energy: -719.163 where: short stacking energy: -325.337 Base-Backbone interact. energy: 3.273 local terms energy: -338.756394 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -66.709 flat angles C4'-P-C4' energy: -67.395 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -97.362 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1004.925524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.925524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.918503 (E_RNA) where: Base-Base interactions energy: -693.285 where: short stacking energy: -313.721 Base-Backbone interact. energy: -0.185 local terms energy: -312.449006 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -71.263 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -85.391 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: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -979.647752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.647752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.403431 (E_RNA) where: Base-Base interactions energy: -671.451 where: short stacking energy: -300.136 Base-Backbone interact. energy: 0.623 local terms energy: -309.574747 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -65.463 flat angles C4'-P-C4' energy: -71.578 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -80.553 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -969.526261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.526261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.322499 (E_RNA) where: Base-Base interactions energy: -661.065 where: short stacking energy: -282.242 Base-Backbone interact. energy: -1.012 local terms energy: -308.245288 where: bonds (distance) C4'-P energy: -59.806 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -82.141 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -911.959977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.959977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.303514 (E_RNA) where: Base-Base interactions energy: -630.837 where: short stacking energy: -279.786 Base-Backbone interact. energy: 0.613 local terms energy: -282.079998 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -76.239 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -911.857247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.857247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.438100 (E_RNA) where: Base-Base interactions energy: -618.570 where: short stacking energy: -277.902 Base-Backbone interact. energy: 2.633 local terms energy: -296.500513 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -84.030 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -785.856431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.856431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.265307 (E_RNA) where: Base-Base interactions energy: -533.011 where: short stacking energy: -218.749 Base-Backbone interact. energy: 0.442 local terms energy: -264.696862 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1163.428103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.428103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.509336 (E_RNA) where: Base-Base interactions energy: -809.532 where: short stacking energy: -366.224 Base-Backbone interact. energy: -1.113 local terms energy: -353.864631 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -77.934 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -109.175 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: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1111.239335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.239335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.478940 (E_RNA) where: Base-Base interactions energy: -750.756 where: short stacking energy: -347.447 Base-Backbone interact. energy: -2.633 local terms energy: -358.089755 where: bonds (distance) C4'-P energy: -66.304 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -67.703 flat angles P-C4'-P energy: -54.409 tors. eta vs tors. theta energy: -110.394 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1102.696242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.696242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.330106 (E_RNA) where: Base-Base interactions energy: -750.844 where: short stacking energy: -361.556 Base-Backbone interact. energy: -0.237 local terms energy: -352.249484 where: bonds (distance) C4'-P energy: -61.338 bonds (distance) P-C4' energy: -62.654 flat angles C4'-P-C4' energy: -72.738 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -107.566 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1051.122188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.122188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.476025 (E_RNA) where: Base-Base interactions energy: -724.208 where: short stacking energy: -337.763 Base-Backbone interact. energy: -1.037 local terms energy: -326.231526 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -70.891 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -99.841 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1037.457235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.457235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.148919 (E_RNA) where: Base-Base interactions energy: -718.177 where: short stacking energy: -327.716 Base-Backbone interact. energy: 0.214 local terms energy: -320.186060 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -74.483 flat angles P-C4'-P energy: -52.848 tors. eta vs tors. theta energy: -97.865 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: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1006.486536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.486536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.989513 (E_RNA) where: Base-Base interactions energy: -704.708 where: short stacking energy: -326.673 Base-Backbone interact. energy: -0.815 local terms energy: -301.466800 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -87.132 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -960.173656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.173656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.289661 (E_RNA) where: Base-Base interactions energy: -657.014 where: short stacking energy: -312.173 Base-Backbone interact. energy: -0.420 local terms energy: -303.855571 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -91.662 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -907.376922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.376922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.957502 (E_RNA) where: Base-Base interactions energy: -616.795 where: short stacking energy: -276.612 Base-Backbone interact. energy: 1.624 local terms energy: -292.786680 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -885.835697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.835697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.564556 (E_RNA) where: Base-Base interactions energy: -619.027 where: short stacking energy: -261.243 Base-Backbone interact. energy: -0.380 local terms energy: -267.157392 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -65.143 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -775.731114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.731114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.304885 (E_RNA) where: Base-Base interactions energy: -538.703 where: short stacking energy: -232.778 Base-Backbone interact. energy: 1.163 local terms energy: -244.764908 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1132.802136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.802136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.697007 (E_RNA) where: Base-Base interactions energy: -760.928 where: short stacking energy: -341.377 Base-Backbone interact. energy: -0.309 local terms energy: -372.460053 where: bonds (distance) C4'-P energy: -69.000 bonds (distance) P-C4' energy: -73.477 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -58.151 tors. eta vs tors. theta energy: -96.822 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1110.004660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.004660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.653389 (E_RNA) where: Base-Base interactions energy: -768.326 where: short stacking energy: -372.329 Base-Backbone interact. energy: -2.411 local terms energy: -339.916166 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -75.350 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -109.850 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1099.306480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.306480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.181829 (E_RNA) where: Base-Base interactions energy: -760.020 where: short stacking energy: -371.060 Base-Backbone interact. energy: 0.267 local terms energy: -340.428888 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -74.425 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -108.852 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1072.034816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.034816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.334021 (E_RNA) where: Base-Base interactions energy: -733.387 where: short stacking energy: -336.641 Base-Backbone interact. energy: -0.442 local terms energy: -338.505125 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -73.874 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -97.904 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1046.801121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.801121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.521796 (E_RNA) where: Base-Base interactions energy: -713.688 where: short stacking energy: -322.072 Base-Backbone interact. energy: -0.617 local terms energy: -333.216922 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -71.929 flat angles P-C4'-P energy: -55.231 tors. eta vs tors. theta energy: -94.555 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1027.161095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.161095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.584700 (E_RNA) where: Base-Base interactions energy: -698.946 where: short stacking energy: -311.585 Base-Backbone interact. energy: -0.722 local terms energy: -327.916453 where: bonds (distance) C4'-P energy: -65.150 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -63.242 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -95.322 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -968.305918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.305918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.854904 (E_RNA) where: Base-Base interactions energy: -673.055 where: short stacking energy: -293.332 Base-Backbone interact. energy: -0.667 local terms energy: -295.133624 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -82.075 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -921.630097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.630097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.136955 (E_RNA) where: Base-Base interactions energy: -634.309 where: short stacking energy: -289.539 Base-Backbone interact. energy: -1.029 local terms energy: -286.798984 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -70.426 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -84.858 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -885.397683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.397683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.345993 (E_RNA) where: Base-Base interactions energy: -612.726 where: short stacking energy: -268.795 Base-Backbone interact. energy: 2.336 local terms energy: -275.955791 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -75.468 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -768.344959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.344959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.228143 (E_RNA) where: Base-Base interactions energy: -526.249 where: short stacking energy: -232.427 Base-Backbone interact. energy: 1.820 local terms energy: -249.799256 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -61.513 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1144.186257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.186257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.995810 (E_RNA) where: Base-Base interactions energy: -777.327 where: short stacking energy: -361.973 Base-Backbone interact. energy: -0.332 local terms energy: -367.337245 where: bonds (distance) C4'-P energy: -70.043 bonds (distance) P-C4' energy: -66.562 flat angles C4'-P-C4' energy: -73.659 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -110.125 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1137.260778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.260778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.829234 (E_RNA) where: Base-Base interactions energy: -793.955 where: short stacking energy: -365.896 Base-Backbone interact. energy: -0.309 local terms energy: -343.565071 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -64.275 flat angles C4'-P-C4' energy: -70.742 flat angles P-C4'-P energy: -49.729 tors. eta vs tors. theta energy: -105.148 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1087.762625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.762625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.015507 (E_RNA) where: Base-Base interactions energy: -728.823 where: short stacking energy: -339.338 Base-Backbone interact. energy: -0.730 local terms energy: -358.461828 where: bonds (distance) C4'-P energy: -73.574 bonds (distance) P-C4' energy: -66.304 flat angles C4'-P-C4' energy: -73.298 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -99.651 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1073.261129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.261129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.518280 (E_RNA) where: Base-Base interactions energy: -728.259 where: short stacking energy: -338.215 Base-Backbone interact. energy: -0.164 local terms energy: -345.095158 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -69.970 flat angles C4'-P-C4' energy: -74.075 flat angles P-C4'-P energy: -46.044 tors. eta vs tors. theta energy: -100.541 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1046.471712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.471712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.947356 (E_RNA) where: Base-Base interactions energy: -701.376 where: short stacking energy: -318.646 Base-Backbone interact. energy: -0.853 local terms energy: -344.718307 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -67.917 flat angles C4'-P-C4' energy: -67.729 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -98.874 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1018.638164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.638164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.859069 (E_RNA) where: Base-Base interactions energy: -684.280 where: short stacking energy: -319.705 Base-Backbone interact. energy: -0.455 local terms energy: -335.124269 where: bonds (distance) C4'-P energy: -64.578 bonds (distance) P-C4' energy: -68.242 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -104.671 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -947.427883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.427883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.982550 (E_RNA) where: Base-Base interactions energy: -654.335 where: short stacking energy: -295.269 Base-Backbone interact. energy: 3.287 local terms energy: -297.934911 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -65.286 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -85.514 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -910.487087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.487087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.895338 (E_RNA) where: Base-Base interactions energy: -638.364 where: short stacking energy: -277.961 Base-Backbone interact. energy: 0.654 local terms energy: -274.185312 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -897.303349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.303349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.485036 (E_RNA) where: Base-Base interactions energy: -629.688 where: short stacking energy: -277.715 Base-Backbone interact. energy: -1.179 local terms energy: -268.617239 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -74.048 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -768.717989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.717989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.713221 (E_RNA) where: Base-Base interactions energy: -530.933 where: short stacking energy: -226.668 Base-Backbone interact. energy: -1.318 local terms energy: -240.461961 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -58.926 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: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1144.178469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.178469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.569659 (E_RNA) where: Base-Base interactions energy: -792.952 where: short stacking energy: -380.555 Base-Backbone interact. energy: -0.207 local terms energy: -351.410540 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -53.339 tors. eta vs tors. theta energy: -109.482 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1110.550858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.550858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.296916 (E_RNA) where: Base-Base interactions energy: -769.105 where: short stacking energy: -356.475 Base-Backbone interact. energy: -0.361 local terms energy: -341.831224 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -63.712 flat angles C4'-P-C4' energy: -70.032 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -106.319 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1080.043834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.043834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.673556 (E_RNA) where: Base-Base interactions energy: -741.927 where: short stacking energy: -352.793 Base-Backbone interact. energy: -2.544 local terms energy: -336.202691 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -65.068 flat angles C4'-P-C4' energy: -71.119 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -102.468 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1064.709974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.709974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.095331 (E_RNA) where: Base-Base interactions energy: -720.716 where: short stacking energy: -330.208 Base-Backbone interact. energy: -0.268 local terms energy: -344.110819 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -62.381 flat angles C4'-P-C4' energy: -71.754 flat angles P-C4'-P energy: -53.793 tors. eta vs tors. theta energy: -95.248 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1023.575149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.575149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.078258 (E_RNA) where: Base-Base interactions energy: -708.265 where: short stacking energy: -333.579 Base-Backbone interact. energy: 1.288 local terms energy: -317.101988 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -88.244 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1032.137476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.137476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.338766 (E_RNA) where: Base-Base interactions energy: -701.130 where: short stacking energy: -332.723 Base-Backbone interact. energy: -1.356 local terms energy: -329.852562 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -69.478 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -102.613 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -970.437019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.437019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.121772 (E_RNA) where: Base-Base interactions energy: -672.761 where: short stacking energy: -293.121 Base-Backbone interact. energy: -1.122 local terms energy: -297.238610 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -80.309 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -889.236554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.236554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.866817 (E_RNA) where: Base-Base interactions energy: -609.942 where: short stacking energy: -276.961 Base-Backbone interact. energy: -0.554 local terms energy: -280.370594 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -78.993 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -863.092285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.092285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.668490 (E_RNA) where: Base-Base interactions energy: -618.284 where: short stacking energy: -262.502 Base-Backbone interact. energy: -0.659 local terms energy: -244.724980 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -803.530244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.530244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.430237 (E_RNA) where: Base-Base interactions energy: -536.869 where: short stacking energy: -231.303 Base-Backbone interact. energy: -0.392 local terms energy: -271.169075 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -62.270 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: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1163.294875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.294875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.436105 (E_RNA) where: Base-Base interactions energy: -788.139 where: short stacking energy: -385.236 Base-Backbone interact. energy: 0.423 local terms energy: -375.720266 where: bonds (distance) C4'-P energy: -67.328 bonds (distance) P-C4' energy: -64.249 flat angles C4'-P-C4' energy: -73.588 flat angles P-C4'-P energy: -53.854 tors. eta vs tors. theta energy: -116.700 Dist. restrs. and SS energy: 0.141 (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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1105.694921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.694921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.837328 (E_RNA) where: Base-Base interactions energy: -778.919 where: short stacking energy: -349.945 Base-Backbone interact. energy: -1.675 local terms energy: -325.243495 where: bonds (distance) C4'-P energy: -58.835 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -70.086 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -95.191 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1099.402433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.402433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.588650 (E_RNA) where: Base-Base interactions energy: -745.796 where: short stacking energy: -349.191 Base-Backbone interact. energy: -1.215 local terms energy: -352.576902 where: bonds (distance) C4'-P energy: -61.566 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -77.152 flat angles P-C4'-P energy: -47.224 tors. eta vs tors. theta energy: -100.839 Dist. restrs. and SS energy: 0.186 (S_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: -1051.357487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.357487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.887359 (E_RNA) where: Base-Base interactions energy: -714.530 where: short stacking energy: -323.114 Base-Backbone interact. energy: -0.498 local terms energy: -336.859309 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -73.210 flat angles P-C4'-P energy: -53.017 tors. eta vs tors. theta energy: -95.743 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1050.215119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.215119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.736727 (E_RNA) where: Base-Base interactions energy: -716.385 where: short stacking energy: -318.723 Base-Backbone interact. energy: -0.337 local terms energy: -334.015434 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -65.118 flat angles C4'-P-C4' energy: -69.434 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -93.691 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1007.703475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.703475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.258208 (E_RNA) where: Base-Base interactions energy: -703.798 where: short stacking energy: -307.021 Base-Backbone interact. energy: -0.297 local terms energy: -304.163206 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -72.058 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -88.759 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -985.307601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.307601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.565885 (E_RNA) where: Base-Base interactions energy: -675.118 where: short stacking energy: -303.449 Base-Backbone interact. energy: -1.187 local terms energy: -310.260791 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -65.844 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -86.314 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -904.980605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.980605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.185861 (E_RNA) where: Base-Base interactions energy: -618.367 where: short stacking energy: -280.041 Base-Backbone interact. energy: 4.045 local terms energy: -291.864608 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -74.220 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -868.011872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.011872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.170978 (E_RNA) where: Base-Base interactions energy: -579.522 where: short stacking energy: -255.686 Base-Backbone interact. energy: -1.461 local terms energy: -291.188640 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -59.600 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -74.142 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -855.163661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.163661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.153601 (E_RNA) where: Base-Base interactions energy: -581.781 where: short stacking energy: -258.411 Base-Backbone interact. energy: 0.320 local terms energy: -274.692648 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -74.119 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1138.616568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.616568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.447882 (E_RNA) where: Base-Base interactions energy: -774.641 where: short stacking energy: -379.205 Base-Backbone interact. energy: -0.306 local terms energy: -364.501451 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -65.975 flat angles C4'-P-C4' energy: -79.532 flat angles P-C4'-P energy: -56.429 tors. eta vs tors. theta energy: -110.780 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1114.539786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.539786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.105097 (E_RNA) where: Base-Base interactions energy: -755.952 where: short stacking energy: -365.038 Base-Backbone interact. energy: -0.715 local terms energy: -358.438418 where: bonds (distance) C4'-P energy: -60.324 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -78.181 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -104.189 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1094.021464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.021464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.519930 (E_RNA) where: Base-Base interactions energy: -742.090 where: short stacking energy: -328.440 Base-Backbone interact. energy: -0.234 local terms energy: -352.196835 where: bonds (distance) C4'-P energy: -69.467 bonds (distance) P-C4' energy: -68.297 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -49.555 tors. eta vs tors. theta energy: -95.142 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1068.727433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.727433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.436522 (E_RNA) where: Base-Base interactions energy: -734.340 where: short stacking energy: -351.503 Base-Backbone interact. energy: -0.129 local terms energy: -334.967123 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -72.895 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -104.034 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1042.397487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.397487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.940501 (E_RNA) where: Base-Base interactions energy: -726.722 where: short stacking energy: -319.223 Base-Backbone interact. energy: -1.170 local terms energy: -315.048746 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -67.638 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -89.267 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1005.255359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.255359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.122591 (E_RNA) where: Base-Base interactions energy: -675.864 where: short stacking energy: -312.630 Base-Backbone interact. energy: -0.124 local terms energy: -332.133777 where: bonds (distance) C4'-P energy: -64.476 bonds (distance) P-C4' energy: -67.752 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -89.231 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -975.830515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.830515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.307875 (E_RNA) where: Base-Base interactions energy: -695.798 where: short stacking energy: -317.883 Base-Backbone interact. energy: -1.027 local terms energy: -279.482850 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -87.962 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -888.757156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.757156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.114601 (E_RNA) where: Base-Base interactions energy: -615.770 where: short stacking energy: -278.467 Base-Backbone interact. energy: -0.398 local terms energy: -272.946911 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -74.867 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -849.024677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.024677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.798227 (E_RNA) where: Base-Base interactions energy: -604.841 where: short stacking energy: -273.279 Base-Backbone interact. energy: -0.451 local terms energy: -250.506487 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -78.093 Dist. restrs. and SS energy: 6.774 (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: 239 Temperature: 1.350000 Total energy: -868.668665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.668665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.619898 (E_RNA) where: Base-Base interactions energy: -601.143 where: short stacking energy: -262.669 Base-Backbone interact. energy: -1.452 local terms energy: -268.024825 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -66.292 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1144.471347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.471347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.050994 (E_RNA) where: Base-Base interactions energy: -776.166 where: short stacking energy: -375.346 Base-Backbone interact. energy: -0.387 local terms energy: -368.497516 where: bonds (distance) C4'-P energy: -72.539 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -75.261 flat angles P-C4'-P energy: -56.967 tors. eta vs tors. theta energy: -106.632 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1113.056604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.056604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.392608 (E_RNA) where: Base-Base interactions energy: -745.209 where: short stacking energy: -349.498 Base-Backbone interact. energy: 0.443 local terms energy: -368.626087 where: bonds (distance) C4'-P energy: -66.987 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -77.190 flat angles P-C4'-P energy: -56.640 tors. eta vs tors. theta energy: -104.532 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1101.801056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.801056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.396557 (E_RNA) where: Base-Base interactions energy: -752.041 where: short stacking energy: -342.413 Base-Backbone interact. energy: 0.328 local terms energy: -350.683224 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -73.970 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -105.516 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1063.935565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.935565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.179509 (E_RNA) where: Base-Base interactions energy: -719.128 where: short stacking energy: -332.012 Base-Backbone interact. energy: -0.126 local terms energy: -344.926093 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -67.528 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -96.460 Dist. restrs. and SS energy: 0.244 (S_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: 240 Temperature: 1.100000 Total energy: -1023.589595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.589595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.333851 (E_RNA) where: Base-Base interactions energy: -700.707 where: short stacking energy: -330.816 Base-Backbone interact. energy: -0.032 local terms energy: -325.594733 where: bonds (distance) C4'-P energy: -65.905 bonds (distance) P-C4' energy: -62.605 flat angles C4'-P-C4' energy: -69.800 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -91.332 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1008.414413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.414413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.688752 (E_RNA) where: Base-Base interactions energy: -686.564 where: short stacking energy: -311.679 Base-Backbone interact. energy: -1.474 local terms energy: -320.650874 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -47.750 tors. eta vs tors. theta energy: -91.946 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. 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: -967.779922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.779922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.901986 (E_RNA) where: Base-Base interactions energy: -664.419 where: short stacking energy: -297.058 Base-Backbone interact. energy: -0.997 local terms energy: -303.486183 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -65.942 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -90.078 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -891.584232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.584232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.813763 (E_RNA) where: Base-Base interactions energy: -608.546 where: short stacking energy: -264.883 Base-Backbone interact. energy: 2.277 local terms energy: -286.544627 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -901.297385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.297385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.994129 (E_RNA) where: Base-Base interactions energy: -633.788 where: short stacking energy: -280.048 Base-Backbone interact. energy: -1.490 local terms energy: -266.716218 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -74.422 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -796.978525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.978525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.998891 (E_RNA) where: Base-Base interactions energy: -556.051 where: short stacking energy: -225.141 Base-Backbone interact. energy: -0.460 local terms energy: -249.487772 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1136.147290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.147290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.278251 (E_RNA) where: Base-Base interactions energy: -772.518 where: short stacking energy: -381.110 Base-Backbone interact. energy: 0.571 local terms energy: -364.331019 where: bonds (distance) C4'-P energy: -66.430 bonds (distance) P-C4' energy: -69.686 flat angles C4'-P-C4' energy: -67.282 flat angles P-C4'-P energy: -48.706 tors. eta vs tors. theta energy: -112.228 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1126.657716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.657716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.082194 (E_RNA) where: Base-Base interactions energy: -763.711 where: short stacking energy: -363.000 Base-Backbone interact. energy: -1.211 local terms energy: -362.159947 where: bonds (distance) C4'-P energy: -72.064 bonds (distance) P-C4' energy: -65.782 flat angles C4'-P-C4' energy: -72.049 flat angles P-C4'-P energy: -50.479 tors. eta vs tors. theta energy: -101.787 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1089.501009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.501009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.822491 (E_RNA) where: Base-Base interactions energy: -771.691 where: short stacking energy: -339.384 Base-Backbone interact. energy: -0.422 local terms energy: -318.709580 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -73.157 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -98.425 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1059.916212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.916212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.318344 (E_RNA) where: Base-Base interactions energy: -732.709 where: short stacking energy: -340.894 Base-Backbone interact. energy: -0.293 local terms energy: -327.316035 where: bonds (distance) C4'-P energy: -62.776 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -97.592 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1023.566475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.566475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.408397 (E_RNA) where: Base-Base interactions energy: -699.715 where: short stacking energy: -313.850 Base-Backbone interact. energy: -0.354 local terms energy: -324.339784 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -94.787 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -989.845431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.845431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.137432 (E_RNA) where: Base-Base interactions energy: -692.250 where: short stacking energy: -296.926 Base-Backbone interact. energy: -1.457 local terms energy: -296.429650 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -61.861 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -45.288 tors. eta vs tors. theta energy: -75.273 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -981.431025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.431025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.092353 (E_RNA) where: Base-Base interactions energy: -684.792 where: short stacking energy: -314.603 Base-Backbone interact. energy: -0.262 local terms energy: -297.038579 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -89.444 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -921.445295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.445295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.386948 (E_RNA) where: Base-Base interactions energy: -636.824 where: short stacking energy: -282.671 Base-Backbone interact. energy: 0.587 local terms energy: -286.149564 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -73.988 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -868.676543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.676543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.264084 (E_RNA) where: Base-Base interactions energy: -603.077 where: short stacking energy: -264.678 Base-Backbone interact. energy: 1.441 local terms energy: -267.627460 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -60.083 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -868.806217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.806217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.846604 (E_RNA) where: Base-Base interactions energy: -600.223 where: short stacking energy: -263.596 Base-Backbone interact. energy: -0.074 local terms energy: -270.549815 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -77.773 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1163.044691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.044691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.623511 (E_RNA) where: Base-Base interactions energy: -783.709 where: short stacking energy: -377.284 Base-Backbone interact. energy: 0.017 local terms energy: -379.931767 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -80.151 flat angles P-C4'-P energy: -49.598 tors. eta vs tors. theta energy: -112.775 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1133.087346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.087346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.493197 (E_RNA) where: Base-Base interactions energy: -756.113 where: short stacking energy: -366.361 Base-Backbone interact. energy: -0.973 local terms energy: -376.406849 where: bonds (distance) C4'-P energy: -68.001 bonds (distance) P-C4' energy: -63.461 flat angles C4'-P-C4' energy: -78.779 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -108.632 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1084.677655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.677655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.981675 (E_RNA) where: Base-Base interactions energy: -744.148 where: short stacking energy: -350.205 Base-Backbone interact. energy: 1.516 local terms energy: -343.349171 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -69.973 flat angles C4'-P-C4' energy: -69.358 flat angles P-C4'-P energy: -51.212 tors. eta vs tors. theta energy: -97.257 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1065.081075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.081075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.433016 (E_RNA) where: Base-Base interactions energy: -738.519 where: short stacking energy: -350.775 Base-Backbone interact. energy: -0.902 local terms energy: -326.012110 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -63.911 flat angles C4'-P-C4' energy: -73.131 flat angles P-C4'-P energy: -44.941 tors. eta vs tors. theta energy: -99.933 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1019.556073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.556073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.531932 (E_RNA) where: Base-Base interactions energy: -703.790 where: short stacking energy: -318.552 Base-Backbone interact. energy: -0.515 local terms energy: -316.226915 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -95.354 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -998.314618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.314618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.593061 (E_RNA) where: Base-Base interactions energy: -691.147 where: short stacking energy: -320.303 Base-Backbone interact. energy: 2.059 local terms energy: -309.504833 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -46.234 tors. eta vs tors. theta energy: -87.765 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -986.291828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.291828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.838944 (E_RNA) where: Base-Base interactions energy: -670.324 where: short stacking energy: -306.618 Base-Backbone interact. energy: -1.052 local terms energy: -315.463221 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -69.185 flat angles P-C4'-P energy: -49.146 tors. eta vs tors. theta energy: -88.277 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -915.952518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.952518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.243723 (E_RNA) where: Base-Base interactions energy: -648.472 where: short stacking energy: -283.011 Base-Backbone interact. energy: 2.694 local terms energy: -270.466155 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -77.294 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -898.238256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.238256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.004431 (E_RNA) where: Base-Base interactions energy: -618.272 where: short stacking energy: -272.036 Base-Backbone interact. energy: 0.272 local terms energy: -281.004355 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -842.990462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.990462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.566104 (E_RNA) where: Base-Base interactions energy: -580.417 where: short stacking energy: -261.629 Base-Backbone interact. energy: -0.450 local terms energy: -265.698461 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -69.061 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: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1142.445949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.445949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.049651 (E_RNA) where: Base-Base interactions energy: -784.524 where: short stacking energy: -368.841 Base-Backbone interact. energy: -0.319 local terms energy: -358.206916 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -57.541 tors. eta vs tors. theta energy: -110.673 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1097.803410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.803410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.953035 (E_RNA) where: Base-Base interactions energy: -760.281 where: short stacking energy: -358.051 Base-Backbone interact. energy: -0.161 local terms energy: -337.510816 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -51.376 tors. eta vs tors. theta energy: -103.431 Dist. restrs. and SS energy: 0.150 (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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1079.070384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.070384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.640052 (E_RNA) where: Base-Base interactions energy: -725.481 where: short stacking energy: -339.028 Base-Backbone interact. energy: -2.161 local terms energy: -351.998028 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -72.116 flat angles C4'-P-C4' energy: -70.901 flat angles P-C4'-P energy: -56.126 tors. eta vs tors. theta energy: -108.113 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1091.708448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.708448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.646732 (E_RNA) where: Base-Base interactions energy: -736.407 where: short stacking energy: -354.747 Base-Backbone interact. energy: -0.427 local terms energy: -355.813149 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -66.314 flat angles P-C4'-P energy: -58.155 tors. eta vs tors. theta energy: -102.960 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1027.105860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.105860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.768114 (E_RNA) where: Base-Base interactions energy: -709.585 where: short stacking energy: -326.463 Base-Backbone interact. energy: 1.299 local terms energy: -319.482038 where: bonds (distance) C4'-P energy: -63.011 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -68.179 flat angles P-C4'-P energy: -41.913 tors. eta vs tors. theta energy: -88.691 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1002.871476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.871476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.126801 (E_RNA) where: Base-Base interactions energy: -683.308 where: short stacking energy: -307.451 Base-Backbone interact. energy: -0.420 local terms energy: -319.398184 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -75.941 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -102.631 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -983.370977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.370977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.146441 (E_RNA) where: Base-Base interactions energy: -673.265 where: short stacking energy: -304.335 Base-Backbone interact. energy: -2.075 local terms energy: -308.806728 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -50.378 tors. eta vs tors. theta energy: -88.593 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -929.931122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.931122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.478123 (E_RNA) where: Base-Base interactions energy: -645.649 where: short stacking energy: -290.867 Base-Backbone interact. energy: -1.362 local terms energy: -283.467392 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -46.344 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -886.263723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.263723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.668125 (E_RNA) where: Base-Base interactions energy: -619.060 where: short stacking energy: -262.852 Base-Backbone interact. energy: -0.675 local terms energy: -267.932292 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -800.630670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.630670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.555860 (E_RNA) where: Base-Base interactions energy: -551.427 where: short stacking energy: -233.538 Base-Backbone interact. energy: 1.009 local terms energy: -255.138376 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: 4.925 (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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1144.726416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.726416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.947568 (E_RNA) where: Base-Base interactions energy: -780.363 where: short stacking energy: -366.087 Base-Backbone interact. energy: -0.384 local terms energy: -364.199988 where: bonds (distance) C4'-P energy: -62.995 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -79.091 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -106.432 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1119.860720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.860720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.341156 (E_RNA) where: Base-Base interactions energy: -768.458 where: short stacking energy: -366.503 Base-Backbone interact. energy: -0.940 local terms energy: -350.943105 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -67.795 flat angles C4'-P-C4' energy: -70.536 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -103.422 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1087.632838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.632838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.190296 (E_RNA) where: Base-Base interactions energy: -746.494 where: short stacking energy: -348.485 Base-Backbone interact. energy: -0.738 local terms energy: -340.958560 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -61.392 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -101.055 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1063.765663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.765663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.026814 (E_RNA) where: Base-Base interactions energy: -717.995 where: short stacking energy: -323.391 Base-Backbone interact. energy: -0.031 local terms energy: -346.001719 where: bonds (distance) C4'-P energy: -61.425 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -78.580 flat angles P-C4'-P energy: -52.801 tors. eta vs tors. theta energy: -90.228 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1008.581350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.581350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.863172 (E_RNA) where: Base-Base interactions energy: -712.679 where: short stacking energy: -318.824 Base-Backbone interact. energy: 1.284 local terms energy: -297.468059 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -93.071 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1002.218969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.218969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.481715 (E_RNA) where: Base-Base interactions energy: -692.779 where: short stacking energy: -304.739 Base-Backbone interact. energy: 0.625 local terms energy: -310.327600 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -94.428 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -957.002353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.002353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.663162 (E_RNA) where: Base-Base interactions energy: -660.521 where: short stacking energy: -287.224 Base-Backbone interact. energy: 2.058 local terms energy: -299.200782 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -76.065 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -938.794654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.794654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.292950 (E_RNA) where: Base-Base interactions energy: -661.524 where: short stacking energy: -306.207 Base-Backbone interact. energy: -0.372 local terms energy: -277.396518 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -80.717 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -895.347270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.347270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.146627 (E_RNA) where: Base-Base interactions energy: -631.093 where: short stacking energy: -276.677 Base-Backbone interact. energy: -0.706 local terms energy: -264.347864 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -822.933248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.933248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.358389 (E_RNA) where: Base-Base interactions energy: -576.084 where: short stacking energy: -238.549 Base-Backbone interact. energy: -0.891 local terms energy: -249.382804 where: bonds (distance) C4'-P energy: -62.911 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -58.163 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: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1134.231539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.231539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.866355 (E_RNA) where: Base-Base interactions energy: -779.431 where: short stacking energy: -381.203 Base-Backbone interact. energy: 1.064 local terms energy: -356.499622 where: bonds (distance) C4'-P energy: -65.206 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -70.962 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -111.535 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1134.375289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.375289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.985593 (E_RNA) where: Base-Base interactions energy: -764.029 where: short stacking energy: -367.015 Base-Backbone interact. energy: -0.098 local terms energy: -370.858655 where: bonds (distance) C4'-P energy: -69.233 bonds (distance) P-C4' energy: -63.798 flat angles C4'-P-C4' energy: -72.404 flat angles P-C4'-P energy: -58.057 tors. eta vs tors. theta energy: -107.367 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1102.541421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.541421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.708606 (E_RNA) where: Base-Base interactions energy: -763.026 where: short stacking energy: -358.938 Base-Backbone interact. energy: -0.723 local terms energy: -338.960182 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -66.082 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -100.505 Dist. restrs. and SS energy: 0.167 (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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1042.088852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.088852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.341365 (E_RNA) where: Base-Base interactions energy: -713.753 where: short stacking energy: -322.011 Base-Backbone interact. energy: -0.505 local terms energy: -328.083390 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -69.407 flat angles P-C4'-P energy: -54.167 tors. eta vs tors. theta energy: -90.649 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1017.906925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.906925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.480341 (E_RNA) where: Base-Base interactions energy: -687.702 where: short stacking energy: -320.395 Base-Backbone interact. energy: -0.314 local terms energy: -330.464447 where: bonds (distance) C4'-P energy: -67.228 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -69.148 flat angles P-C4'-P energy: -49.905 tors. eta vs tors. theta energy: -91.307 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1001.663391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.663391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.659753 (E_RNA) where: Base-Base interactions energy: -686.581 where: short stacking energy: -312.832 Base-Backbone interact. energy: -0.615 local terms energy: -315.463630 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -70.371 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -82.320 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -982.881347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.881347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.655540 (E_RNA) where: Base-Base interactions energy: -660.530 where: short stacking energy: -301.560 Base-Backbone interact. energy: -0.242 local terms energy: -322.883703 where: bonds (distance) C4'-P energy: -66.656 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -93.389 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -965.470123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.470123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.343723 (E_RNA) where: Base-Base interactions energy: -662.676 where: short stacking energy: -287.657 Base-Backbone interact. energy: 0.742 local terms energy: -304.409079 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -900.920065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.920065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.893332 (E_RNA) where: Base-Base interactions energy: -629.813 where: short stacking energy: -276.334 Base-Backbone interact. energy: -0.701 local terms energy: -271.379234 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -74.207 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -822.044337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.044337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.057093 (E_RNA) where: Base-Base interactions energy: -580.730 where: short stacking energy: -235.689 Base-Backbone interact. energy: -1.213 local terms energy: -243.113873 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -60.535 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1153.144157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.144157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.857489 (E_RNA) where: Base-Base interactions energy: -778.738 where: short stacking energy: -372.658 Base-Backbone interact. energy: -0.686 local terms energy: -374.432851 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -65.686 flat angles C4'-P-C4' energy: -78.820 flat angles P-C4'-P energy: -54.952 tors. eta vs tors. theta energy: -112.138 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1111.210531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.210531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.835454 (E_RNA) where: Base-Base interactions energy: -770.694 where: short stacking energy: -363.293 Base-Backbone interact. energy: 3.226 local terms energy: -344.367535 where: bonds (distance) C4'-P energy: -58.343 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -74.565 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -108.239 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1099.849599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.849599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.297295 (E_RNA) where: Base-Base interactions energy: -747.829 where: short stacking energy: -353.799 Base-Backbone interact. energy: -3.058 local terms energy: -349.410149 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -57.257 tors. eta vs tors. theta energy: -101.979 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1059.215831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.215831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.740557 (E_RNA) where: Base-Base interactions energy: -723.853 where: short stacking energy: -323.508 Base-Backbone interact. energy: -1.090 local terms energy: -334.797911 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -73.207 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -91.950 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1025.107068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.107068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.106936 (E_RNA) where: Base-Base interactions energy: -691.760 where: short stacking energy: -305.893 Base-Backbone interact. energy: 0.231 local terms energy: -334.577821 where: bonds (distance) C4'-P energy: -71.078 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -66.219 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -87.975 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1021.668652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.668652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.234839 (E_RNA) where: Base-Base interactions energy: -697.639 where: short stacking energy: -335.213 Base-Backbone interact. energy: -0.420 local terms energy: -324.175864 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -94.365 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1018.258440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.258440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.851311 (E_RNA) where: Base-Base interactions energy: -704.514 where: short stacking energy: -327.579 Base-Backbone interact. energy: -0.987 local terms energy: -313.350231 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -89.470 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -949.769743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.769743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.773939 (E_RNA) where: Base-Base interactions energy: -654.014 where: short stacking energy: -297.617 Base-Backbone interact. energy: -1.396 local terms energy: -295.364613 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -91.330 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -839.819836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.819836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.920552 (E_RNA) where: Base-Base interactions energy: -593.639 where: short stacking energy: -253.881 Base-Backbone interact. energy: 0.206 local terms energy: -249.488341 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -893.035280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.035280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.251802 (E_RNA) where: Base-Base interactions energy: -643.462 where: short stacking energy: -285.672 Base-Backbone interact. energy: -0.454 local terms energy: -251.335893 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -72.737 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1147.648949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.648949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.747043 (E_RNA) where: Base-Base interactions energy: -787.348 where: short stacking energy: -378.742 Base-Backbone interact. energy: -0.419 local terms energy: -359.979896 where: bonds (distance) C4'-P energy: -65.071 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -73.768 flat angles P-C4'-P energy: -53.152 tors. eta vs tors. theta energy: -107.699 Dist. restrs. and SS energy: 0.098 (S_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: 247 Temperature: 0.950000 Total energy: -1135.615731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.615731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.969178 (E_RNA) where: Base-Base interactions energy: -764.954 where: short stacking energy: -372.108 Base-Backbone interact. energy: 1.444 local terms energy: -372.458600 where: bonds (distance) C4'-P energy: -69.249 bonds (distance) P-C4' energy: -67.313 flat angles C4'-P-C4' energy: -75.958 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -111.668 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1084.693033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.693033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.001648 (E_RNA) where: Base-Base interactions energy: -747.736 where: short stacking energy: -357.250 Base-Backbone interact. energy: -0.260 local terms energy: -337.006064 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -66.070 flat angles C4'-P-C4' energy: -69.838 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -99.084 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1051.857492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.857492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.134152 (E_RNA) where: Base-Base interactions energy: -731.288 where: short stacking energy: -337.451 Base-Backbone interact. energy: 2.781 local terms energy: -323.627940 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -59.490 flat angles C4'-P-C4' energy: -67.734 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -91.442 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1009.709084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.709084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.405669 (E_RNA) where: Base-Base interactions energy: -699.422 where: short stacking energy: -319.632 Base-Backbone interact. energy: 2.067 local terms energy: -313.050805 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -69.381 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -85.780 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1026.762398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.762398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.337393 (E_RNA) where: Base-Base interactions energy: -724.968 where: short stacking energy: -317.210 Base-Backbone interact. energy: -0.137 local terms energy: -302.232329 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -68.552 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -88.761 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -966.554682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.554682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.101746 (E_RNA) where: Base-Base interactions energy: -683.705 where: short stacking energy: -283.346 Base-Backbone interact. energy: 0.119 local terms energy: -283.516434 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -82.281 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -944.643306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.643306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.106917 (E_RNA) where: Base-Base interactions energy: -661.125 where: short stacking energy: -305.949 Base-Backbone interact. energy: -0.174 local terms energy: -284.807615 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -90.366 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -858.505866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.505866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.595132 (E_RNA) where: Base-Base interactions energy: -605.545 where: short stacking energy: -263.665 Base-Backbone interact. energy: -0.045 local terms energy: -255.004678 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -79.982 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -867.368166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.368166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.728285 (E_RNA) where: Base-Base interactions energy: -615.270 where: short stacking energy: -283.580 Base-Backbone interact. energy: -1.223 local terms energy: -253.234516 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1138.960156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.960156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.131173 (E_RNA) where: Base-Base interactions energy: -778.532 where: short stacking energy: -378.037 Base-Backbone interact. energy: -0.115 local terms energy: -360.483428 where: bonds (distance) C4'-P energy: -69.373 bonds (distance) P-C4' energy: -62.906 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -111.788 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1120.597953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.597953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.511921 (E_RNA) where: Base-Base interactions energy: -751.909 where: short stacking energy: -353.048 Base-Backbone interact. energy: -0.872 local terms energy: -368.731190 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -69.647 flat angles C4'-P-C4' energy: -69.732 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -108.824 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1052.953607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.953607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.652509 (E_RNA) where: Base-Base interactions energy: -705.771 where: short stacking energy: -322.571 Base-Backbone interact. energy: -0.912 local terms energy: -346.969475 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -67.667 flat angles C4'-P-C4' energy: -68.822 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1054.573831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.573831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.874449 (E_RNA) where: Base-Base interactions energy: -717.443 where: short stacking energy: -327.925 Base-Backbone interact. energy: -0.087 local terms energy: -337.344516 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -67.518 flat angles P-C4'-P energy: -55.492 tors. eta vs tors. theta energy: -98.986 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1015.455317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.455317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.314355 (E_RNA) where: Base-Base interactions energy: -687.904 where: short stacking energy: -315.758 Base-Backbone interact. energy: -1.403 local terms energy: -327.007111 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -67.302 flat angles P-C4'-P energy: -53.744 tors. eta vs tors. theta energy: -93.196 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1002.654952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.654952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.406442 (E_RNA) where: Base-Base interactions energy: -703.292 where: short stacking energy: -308.358 Base-Backbone interact. energy: -0.026 local terms energy: -300.089044 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -63.902 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -90.085 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -983.693580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.693580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.646913 (E_RNA) where: Base-Base interactions energy: -668.058 where: short stacking energy: -317.903 Base-Backbone interact. energy: 1.214 local terms energy: -317.802434 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -61.655 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -94.213 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -952.109640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.109640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.794342 (E_RNA) where: Base-Base interactions energy: -668.949 where: short stacking energy: -289.631 Base-Backbone interact. energy: 0.535 local terms energy: -284.380016 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -62.924 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -83.171 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: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -897.437032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.437032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.106300 (E_RNA) where: Base-Base interactions energy: -618.859 where: short stacking energy: -269.260 Base-Backbone interact. energy: -1.285 local terms energy: -277.962298 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -87.101 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -802.172678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.172678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.552431 (E_RNA) where: Base-Base interactions energy: -548.587 where: short stacking energy: -223.275 Base-Backbone interact. energy: -0.468 local terms energy: -258.497663 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -60.819 Dist. restrs. and SS energy: 5.380 (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: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1165.598726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.598726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.856189 (E_RNA) where: Base-Base interactions energy: -798.553 where: short stacking energy: -387.930 Base-Backbone interact. energy: 0.208 local terms energy: -367.511714 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -72.121 flat angles P-C4'-P energy: -57.579 tors. eta vs tors. theta energy: -114.420 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1100.350122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.350122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.597899 (E_RNA) where: Base-Base interactions energy: -770.081 where: short stacking energy: -364.199 Base-Backbone interact. energy: 0.253 local terms energy: -330.770504 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -66.099 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -96.819 Dist. restrs. and SS energy: 0.248 (S_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: 249 Temperature: 1.000000 Total energy: -1078.455944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.455944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.923571 (E_RNA) where: Base-Base interactions energy: -727.963 where: short stacking energy: -334.064 Base-Backbone interact. energy: -0.122 local terms energy: -350.838783 where: bonds (distance) C4'-P energy: -65.349 bonds (distance) P-C4' energy: -65.506 flat angles C4'-P-C4' energy: -66.697 flat angles P-C4'-P energy: -51.107 tors. eta vs tors. theta energy: -102.181 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1055.559010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.559010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.888579 (E_RNA) where: Base-Base interactions energy: -707.316 where: short stacking energy: -334.646 Base-Backbone interact. energy: -0.330 local terms energy: -348.242037 where: bonds (distance) C4'-P energy: -60.797 bonds (distance) P-C4' energy: -64.465 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -101.620 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1001.977561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.977561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.216018 (E_RNA) where: Base-Base interactions energy: -693.115 where: short stacking energy: -309.981 Base-Backbone interact. energy: -0.682 local terms energy: -308.418537 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -49.004 tors. eta vs tors. theta energy: -83.011 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -993.232212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.232212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.609569 (E_RNA) where: Base-Base interactions energy: -680.562 where: short stacking energy: -289.623 Base-Backbone interact. energy: 2.552 local terms energy: -315.598871 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -68.687 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -93.692 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -997.695498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.695498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.265755 (E_RNA) where: Base-Base interactions energy: -696.288 where: short stacking energy: -294.094 Base-Backbone interact. energy: 0.146 local terms energy: -302.123455 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -69.524 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -82.970 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -983.860154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.860154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.376330 (E_RNA) where: Base-Base interactions energy: -672.505 where: short stacking energy: -298.780 Base-Backbone interact. energy: -0.805 local terms energy: -311.066034 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -69.134 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -86.935 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -927.208271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.208271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.550934 (E_RNA) where: Base-Base interactions energy: -655.577 where: short stacking energy: -277.442 Base-Backbone interact. energy: 0.576 local terms energy: -273.549872 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -78.130 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -807.825074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.825074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.829073 (E_RNA) where: Base-Base interactions energy: -549.064 where: short stacking energy: -226.726 Base-Backbone interact. energy: -0.928 local terms energy: -259.836894 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -67.961 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -66.047 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: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1164.182295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.182295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.413465 (E_RNA) where: Base-Base interactions energy: -799.522 where: short stacking energy: -382.635 Base-Backbone interact. energy: -0.049 local terms energy: -364.842620 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -82.598 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -112.357 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1132.433584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.433584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.614545 (E_RNA) where: Base-Base interactions energy: -775.714 where: short stacking energy: -370.799 Base-Backbone interact. energy: -1.630 local terms energy: -355.271017 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -70.681 flat angles C4'-P-C4' energy: -71.602 flat angles P-C4'-P energy: -49.571 tors. eta vs tors. theta energy: -105.233 Dist. restrs. and SS energy: 0.181 (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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1091.634411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.634411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.481660 (E_RNA) where: Base-Base interactions energy: -746.763 where: short stacking energy: -336.956 Base-Backbone interact. energy: -1.307 local terms energy: -344.412146 where: bonds (distance) C4'-P energy: -60.622 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -73.558 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -96.367 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1048.178108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.178108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.915769 (E_RNA) where: Base-Base interactions energy: -716.063 where: short stacking energy: -316.824 Base-Backbone interact. energy: 0.887 local terms energy: -333.739963 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -65.230 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -96.347 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1023.371593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.371593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.027379 (E_RNA) where: Base-Base interactions energy: -708.124 where: short stacking energy: -313.428 Base-Backbone interact. energy: -1.570 local terms energy: -314.334240 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -69.483 flat angles P-C4'-P energy: -47.747 tors. eta vs tors. theta energy: -86.239 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -988.168480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.168480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.417818 (E_RNA) where: Base-Base interactions energy: -696.421 where: short stacking energy: -295.586 Base-Backbone interact. energy: 0.595 local terms energy: -293.591835 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -62.805 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -959.848788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.848788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.239509 (E_RNA) where: Base-Base interactions energy: -672.866 where: short stacking energy: -284.386 Base-Backbone interact. energy: -0.995 local terms energy: -286.378073 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -92.449 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -948.892476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.892476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.233563 (E_RNA) where: Base-Base interactions energy: -652.589 where: short stacking energy: -286.629 Base-Backbone interact. energy: -0.912 local terms energy: -295.732754 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -84.697 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -937.229246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.229246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.719639 (E_RNA) where: Base-Base interactions energy: -648.014 where: short stacking energy: -289.715 Base-Backbone interact. energy: -0.072 local terms energy: -289.634088 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -68.972 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -82.747 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -773.693127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.693127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.775443 (E_RNA) where: Base-Base interactions energy: -559.026 where: short stacking energy: -239.234 Base-Backbone interact. energy: 0.240 local terms energy: -216.988790 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -62.089 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: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1141.851918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.851918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.215189 (E_RNA) where: Base-Base interactions energy: -767.634 where: short stacking energy: -385.026 Base-Backbone interact. energy: -0.654 local terms energy: -373.926360 where: bonds (distance) C4'-P energy: -63.344 bonds (distance) P-C4' energy: -67.376 flat angles C4'-P-C4' energy: -72.727 flat angles P-C4'-P energy: -56.503 tors. eta vs tors. theta energy: -113.976 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1130.445579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.445579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.992308 (E_RNA) where: Base-Base interactions energy: -769.459 where: short stacking energy: -378.590 Base-Backbone interact. energy: -1.227 local terms energy: -360.306453 where: bonds (distance) C4'-P energy: -66.898 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -75.173 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -112.538 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1095.271572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.271572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.706445 (E_RNA) where: Base-Base interactions energy: -745.801 where: short stacking energy: -348.491 Base-Backbone interact. energy: -1.108 local terms energy: -348.797648 where: bonds (distance) C4'-P energy: -69.408 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -76.519 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -102.835 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1048.356654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.356654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.739094 (E_RNA) where: Base-Base interactions energy: -726.196 where: short stacking energy: -326.752 Base-Backbone interact. energy: -0.508 local terms energy: -322.035053 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -69.376 flat angles C4'-P-C4' energy: -65.026 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -95.951 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1044.142478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.142478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.180673 (E_RNA) where: Base-Base interactions energy: -708.470 where: short stacking energy: -343.124 Base-Backbone interact. energy: -0.749 local terms energy: -335.961781 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -47.378 tors. eta vs tors. theta energy: -104.002 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -975.637733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.637733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.461466 (E_RNA) where: Base-Base interactions energy: -675.005 where: short stacking energy: -317.421 Base-Backbone interact. energy: 0.913 local terms energy: -302.369910 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -85.634 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: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -986.345767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.345767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.679472 (E_RNA) where: Base-Base interactions energy: -672.078 where: short stacking energy: -311.411 Base-Backbone interact. energy: 2.825 local terms energy: -317.426142 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -70.891 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -92.017 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -931.749403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.749403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.096356 (E_RNA) where: Base-Base interactions energy: -637.943 where: short stacking energy: -291.938 Base-Backbone interact. energy: -0.209 local terms energy: -295.943703 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -90.317 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: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -924.374399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.374399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.971488 (E_RNA) where: Base-Base interactions energy: -627.262 where: short stacking energy: -273.471 Base-Backbone interact. energy: -0.769 local terms energy: -296.940136 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -67.986 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -77.246 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -797.193484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.193484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.816607 (E_RNA) where: Base-Base interactions energy: -544.203 where: short stacking energy: -245.746 Base-Backbone interact. energy: -1.774 local terms energy: -253.839860 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -61.716 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: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1142.906136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.906136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.305381 (E_RNA) where: Base-Base interactions energy: -780.490 where: short stacking energy: -371.224 Base-Backbone interact. energy: -1.771 local terms energy: -361.044432 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -66.290 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -113.343 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1108.460726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.460726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.817099 (E_RNA) where: Base-Base interactions energy: -750.813 where: short stacking energy: -373.264 Base-Backbone interact. energy: 3.209 local terms energy: -361.213104 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -74.200 flat angles P-C4'-P energy: -57.268 tors. eta vs tors. theta energy: -107.281 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1095.770846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.770846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.227914 (E_RNA) where: Base-Base interactions energy: -744.110 where: short stacking energy: -354.210 Base-Backbone interact. energy: -0.367 local terms energy: -351.751088 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -77.053 flat angles P-C4'-P energy: -54.562 tors. eta vs tors. theta energy: -103.201 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1070.219733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.219733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.863087 (E_RNA) where: Base-Base interactions energy: -734.554 where: short stacking energy: -350.672 Base-Backbone interact. energy: 0.757 local terms energy: -337.065866 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -55.772 flat angles C4'-P-C4' energy: -72.141 flat angles P-C4'-P energy: -53.153 tors. eta vs tors. theta energy: -103.887 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1055.803975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.803975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.345906 (E_RNA) where: Base-Base interactions energy: -728.942 where: short stacking energy: -331.687 Base-Backbone interact. energy: -0.062 local terms energy: -327.341113 where: bonds (distance) C4'-P energy: -61.103 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -52.549 tors. eta vs tors. theta energy: -94.680 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -962.724678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.724678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.866931 (E_RNA) where: Base-Base interactions energy: -677.200 where: short stacking energy: -300.876 Base-Backbone interact. energy: -2.184 local terms energy: -284.482160 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -72.916 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -956.814755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.814755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.334627 (E_RNA) where: Base-Base interactions energy: -648.386 where: short stacking energy: -276.282 Base-Backbone interact. energy: -1.087 local terms energy: -308.861564 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -83.222 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -942.970337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.970337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.595262 (E_RNA) where: Base-Base interactions energy: -653.498 where: short stacking energy: -300.807 Base-Backbone interact. energy: -0.215 local terms energy: -289.882313 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -87.656 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -903.828047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.828047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.441558 (E_RNA) where: Base-Base interactions energy: -610.652 where: short stacking energy: -273.988 Base-Backbone interact. energy: -0.926 local terms energy: -292.863986 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -71.624 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -807.206257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.206257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.841952 (E_RNA) where: Base-Base interactions energy: -556.834 where: short stacking energy: -224.953 Base-Backbone interact. energy: -1.172 local terms energy: -252.835764 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -69.983 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: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1150.271392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.271392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.756410 (E_RNA) where: Base-Base interactions energy: -787.031 where: short stacking energy: -362.944 Base-Backbone interact. energy: -1.780 local terms energy: -361.946141 where: bonds (distance) C4'-P energy: -69.330 bonds (distance) P-C4' energy: -65.500 flat angles C4'-P-C4' energy: -73.790 flat angles P-C4'-P energy: -49.850 tors. eta vs tors. theta energy: -103.476 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1101.297777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.297777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.632994 (E_RNA) where: Base-Base interactions energy: -765.830 where: short stacking energy: -353.976 Base-Backbone interact. energy: 0.629 local terms energy: -336.432601 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -62.866 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -47.333 tors. eta vs tors. theta energy: -94.088 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1109.921268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.921268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.853075 (E_RNA) where: Base-Base interactions energy: -761.708 where: short stacking energy: -358.631 Base-Backbone interact. energy: -0.996 local terms energy: -348.149428 where: bonds (distance) C4'-P energy: -58.844 bonds (distance) P-C4' energy: -67.556 flat angles C4'-P-C4' energy: -65.152 flat angles P-C4'-P energy: -52.061 tors. eta vs tors. theta energy: -104.537 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1049.188746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.188746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.195656 (E_RNA) where: Base-Base interactions energy: -722.938 where: short stacking energy: -335.578 Base-Backbone interact. energy: -0.661 local terms energy: -326.596632 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -59.938 flat angles C4'-P-C4' energy: -70.854 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -93.454 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1049.699558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.699558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.940477 (E_RNA) where: Base-Base interactions energy: -717.165 where: short stacking energy: -323.204 Base-Backbone interact. energy: -1.770 local terms energy: -331.005089 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -64.300 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -95.810 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1000.099702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.099702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.614827 (E_RNA) where: Base-Base interactions energy: -682.647 where: short stacking energy: -315.223 Base-Backbone interact. energy: -0.678 local terms energy: -317.290301 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -85.730 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -963.243158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.243158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.662578 (E_RNA) where: Base-Base interactions energy: -663.869 where: short stacking energy: -299.987 Base-Backbone interact. energy: -0.214 local terms energy: -301.579742 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -85.708 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -968.026983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.026983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.856851 (E_RNA) where: Base-Base interactions energy: -658.942 where: short stacking energy: -294.182 Base-Backbone interact. energy: -0.754 local terms energy: -309.161004 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -70.392 flat angles P-C4'-P energy: -45.772 tors. eta vs tors. theta energy: -84.479 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -830.937909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.937909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.286300 (E_RNA) where: Base-Base interactions energy: -580.846 where: short stacking energy: -245.947 Base-Backbone interact. energy: 0.127 local terms energy: -258.566664 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -57.998 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -817.643749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.643749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.858259 (E_RNA) where: Base-Base interactions energy: -558.368 where: short stacking energy: -234.087 Base-Backbone interact. energy: -0.406 local terms energy: -260.084274 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -66.031 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1138.366646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.366646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.786071 (E_RNA) where: Base-Base interactions energy: -766.904 where: short stacking energy: -338.730 Base-Backbone interact. energy: -1.154 local terms energy: -370.728197 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -78.014 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -107.945 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1097.734175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.734175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.809715 (E_RNA) where: Base-Base interactions energy: -752.306 where: short stacking energy: -375.208 Base-Backbone interact. energy: -0.380 local terms energy: -346.123568 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -68.140 flat angles P-C4'-P energy: -52.291 tors. eta vs tors. theta energy: -100.026 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1106.238493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.238493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.732604 (E_RNA) where: Base-Base interactions energy: -758.282 where: short stacking energy: -355.422 Base-Backbone interact. energy: -0.628 local terms energy: -347.822871 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -105.701 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1050.170013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.170013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.464013 (E_RNA) where: Base-Base interactions energy: -718.497 where: short stacking energy: -325.053 Base-Backbone interact. energy: 2.933 local terms energy: -334.900406 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -65.110 flat angles C4'-P-C4' energy: -77.129 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -93.482 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1033.138946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.138946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.709121 (E_RNA) where: Base-Base interactions energy: -705.642 where: short stacking energy: -309.956 Base-Backbone interact. energy: 0.890 local terms energy: -329.957185 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -89.928 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: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1006.789747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.789747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.343603 (E_RNA) where: Base-Base interactions energy: -682.243 where: short stacking energy: -296.976 Base-Backbone interact. energy: -0.506 local terms energy: -324.594346 where: bonds (distance) C4'-P energy: -60.552 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -50.694 tors. eta vs tors. theta energy: -89.337 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -945.976206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.976206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.711667 (E_RNA) where: Base-Base interactions energy: -642.800 where: short stacking energy: -294.093 Base-Backbone interact. energy: -1.044 local terms energy: -304.867289 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -80.892 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -956.454681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.454681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.696328 (E_RNA) where: Base-Base interactions energy: -651.082 where: short stacking energy: -292.099 Base-Backbone interact. energy: -1.288 local terms energy: -305.327015 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -71.335 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -84.889 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -877.612208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.612208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.400397 (E_RNA) where: Base-Base interactions energy: -610.540 where: short stacking energy: -266.286 Base-Backbone interact. energy: -0.472 local terms energy: -268.388851 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -851.743757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.743757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.323893 (E_RNA) where: Base-Base interactions energy: -591.421 where: short stacking energy: -255.050 Base-Backbone interact. energy: -1.110 local terms energy: -259.793507 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1144.731235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.731235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.242445 (E_RNA) where: Base-Base interactions energy: -786.200 where: short stacking energy: -354.543 Base-Backbone interact. energy: -0.790 local terms energy: -358.252528 where: bonds (distance) C4'-P energy: -64.111 bonds (distance) P-C4' energy: -72.382 flat angles C4'-P-C4' energy: -69.533 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -100.873 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1152.413706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.413706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.650649 (E_RNA) where: Base-Base interactions energy: -779.236 where: short stacking energy: -363.680 Base-Backbone interact. energy: -1.106 local terms energy: -372.308830 where: bonds (distance) C4'-P energy: -71.377 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -76.608 flat angles P-C4'-P energy: -50.802 tors. eta vs tors. theta energy: -107.633 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1073.328679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.328679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.465695 (E_RNA) where: Base-Base interactions energy: -738.733 where: short stacking energy: -350.084 Base-Backbone interact. energy: -0.178 local terms energy: -334.554372 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -72.198 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -99.441 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1072.273073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.273073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.767620 (E_RNA) where: Base-Base interactions energy: -736.036 where: short stacking energy: -347.261 Base-Backbone interact. energy: -1.403 local terms energy: -335.328228 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -99.476 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1018.672740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.672740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.260732 (E_RNA) where: Base-Base interactions energy: -693.174 where: short stacking energy: -324.480 Base-Backbone interact. energy: -0.792 local terms energy: -325.295296 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -94.232 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -982.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.948000 (E_RNA) where: Base-Base interactions energy: -676.381 where: short stacking energy: -310.853 Base-Backbone interact. energy: 0.523 local terms energy: -307.089639 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -86.796 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -968.530718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.530718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.460813 (E_RNA) where: Base-Base interactions energy: -677.253 where: short stacking energy: -306.681 Base-Backbone interact. energy: 0.558 local terms energy: -292.766194 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -90.989 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -931.493416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.493416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.485855 (E_RNA) where: Base-Base interactions energy: -644.717 where: short stacking energy: -280.333 Base-Backbone interact. energy: -0.276 local terms energy: -287.493194 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -850.391863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.391863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.285668 (E_RNA) where: Base-Base interactions energy: -579.669 where: short stacking energy: -246.215 Base-Backbone interact. energy: -0.543 local terms energy: -271.073615 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -876.002865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.002865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.625112 (E_RNA) where: Base-Base interactions energy: -614.483 where: short stacking energy: -271.459 Base-Backbone interact. energy: 7.208 local terms energy: -270.349806 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -72.001 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1139.337408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.337408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.730534 (E_RNA) where: Base-Base interactions energy: -779.037 where: short stacking energy: -379.048 Base-Backbone interact. energy: -0.243 local terms energy: -360.449878 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -73.734 flat angles P-C4'-P energy: -56.827 tors. eta vs tors. theta energy: -106.503 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1107.283038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.283038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.785403 (E_RNA) where: Base-Base interactions energy: -766.693 where: short stacking energy: -354.281 Base-Backbone interact. energy: -0.259 local terms energy: -340.833601 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -99.821 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1063.594024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.594024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.902991 (E_RNA) where: Base-Base interactions energy: -740.933 where: short stacking energy: -350.659 Base-Backbone interact. energy: -0.782 local terms energy: -322.187669 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -54.534 tors. eta vs tors. theta energy: -93.966 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1062.958495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.958495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.526592 (E_RNA) where: Base-Base interactions energy: -724.275 where: short stacking energy: -336.389 Base-Backbone interact. energy: -0.655 local terms energy: -338.596481 where: bonds (distance) C4'-P energy: -63.785 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -70.544 flat angles P-C4'-P energy: -47.430 tors. eta vs tors. theta energy: -95.657 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1008.539425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.539425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.214450 (E_RNA) where: Base-Base interactions energy: -716.427 where: short stacking energy: -327.996 Base-Backbone interact. energy: 0.029 local terms energy: -292.816394 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -69.846 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -86.129 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1017.540489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.540489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.269922 (E_RNA) where: Base-Base interactions energy: -695.711 where: short stacking energy: -329.541 Base-Backbone interact. energy: -0.998 local terms energy: -321.561082 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -69.383 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -95.125 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -985.233634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.233634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.011500 (E_RNA) where: Base-Base interactions energy: -679.338 where: short stacking energy: -306.260 Base-Backbone interact. energy: 0.364 local terms energy: -307.038015 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -63.793 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -88.524 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -924.017171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.017171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.490979 (E_RNA) where: Base-Base interactions energy: -638.391 where: short stacking energy: -290.747 Base-Backbone interact. energy: -1.693 local terms energy: -286.407542 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -79.747 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: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -890.188804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.188804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.373262 (E_RNA) where: Base-Base interactions energy: -604.425 where: short stacking energy: -262.609 Base-Backbone interact. energy: 0.146 local terms energy: -287.094250 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -64.428 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -72.642 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -827.028269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.028269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.414800 (E_RNA) where: Base-Base interactions energy: -580.915 where: short stacking energy: -261.711 Base-Backbone interact. energy: -0.481 local terms energy: -247.018814 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -62.400 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -69.125 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1134.437652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.437652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.563254 (E_RNA) where: Base-Base interactions energy: -770.764 where: short stacking energy: -373.675 Base-Backbone interact. energy: -0.435 local terms energy: -363.363821 where: bonds (distance) C4'-P energy: -70.603 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -74.108 flat angles P-C4'-P energy: -49.133 tors. eta vs tors. theta energy: -104.622 Dist. restrs. and SS energy: 0.126 (S_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: 257 Temperature: 0.950000 Total energy: -1115.838934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.838934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.274592 (E_RNA) where: Base-Base interactions energy: -765.019 where: short stacking energy: -357.619 Base-Backbone interact. energy: 1.189 local terms energy: -352.444351 where: bonds (distance) C4'-P energy: -65.595 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -104.565 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1075.961945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.961945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.236149 (E_RNA) where: Base-Base interactions energy: -727.129 where: short stacking energy: -334.834 Base-Backbone interact. energy: -1.610 local terms energy: -347.497186 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -50.241 tors. eta vs tors. theta energy: -100.126 Dist. restrs. and SS energy: 0.274 (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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1067.016370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.016370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.315097 (E_RNA) where: Base-Base interactions energy: -716.629 where: short stacking energy: -334.871 Base-Backbone interact. energy: -0.522 local terms energy: -351.164563 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -66.451 flat angles C4'-P-C4' energy: -67.618 flat angles P-C4'-P energy: -55.117 tors. eta vs tors. theta energy: -96.928 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1030.505768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.505768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.787242 (E_RNA) where: Base-Base interactions energy: -707.376 where: short stacking energy: -325.516 Base-Backbone interact. energy: -0.612 local terms energy: -322.799802 where: bonds (distance) C4'-P energy: -60.847 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -87.104 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1037.041080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.041080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.373542 (E_RNA) where: Base-Base interactions energy: -697.353 where: short stacking energy: -325.892 Base-Backbone interact. energy: -0.746 local terms energy: -340.274639 where: bonds (distance) C4'-P energy: -59.161 bonds (distance) P-C4' energy: -62.744 flat angles C4'-P-C4' energy: -69.938 flat angles P-C4'-P energy: -49.691 tors. eta vs tors. theta energy: -98.741 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -951.849758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.849758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.948003 (E_RNA) where: Base-Base interactions energy: -667.697 where: short stacking energy: -300.246 Base-Backbone interact. energy: -0.438 local terms energy: -284.813144 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -83.468 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -934.309274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.309274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.246565 (E_RNA) where: Base-Base interactions energy: -660.958 where: short stacking energy: -284.756 Base-Backbone interact. energy: 0.035 local terms energy: -274.323942 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -913.140528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.140528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.142581 (E_RNA) where: Base-Base interactions energy: -633.737 where: short stacking energy: -293.214 Base-Backbone interact. energy: -0.853 local terms energy: -279.552784 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -56.410 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -82.978 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -825.342699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.342699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.549932 (E_RNA) where: Base-Base interactions energy: -574.353 where: short stacking energy: -244.952 Base-Backbone interact. energy: -1.371 local terms energy: -252.826477 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -69.834 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1143.608722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.608722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.744751 (E_RNA) where: Base-Base interactions energy: -790.847 where: short stacking energy: -376.869 Base-Backbone interact. energy: 1.014 local terms energy: -354.911907 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -73.204 flat angles P-C4'-P energy: -54.868 tors. eta vs tors. theta energy: -107.703 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1121.713111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.713111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.305223 (E_RNA) where: Base-Base interactions energy: -767.125 where: short stacking energy: -364.071 Base-Backbone interact. energy: -0.259 local terms energy: -354.921523 where: bonds (distance) C4'-P energy: -61.816 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -70.937 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -105.171 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1091.897941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.897941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.224611 (E_RNA) where: Base-Base interactions energy: -762.107 where: short stacking energy: -341.283 Base-Backbone interact. energy: -0.481 local terms energy: -329.635862 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -75.774 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -98.713 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1031.826536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.826536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.378896 (E_RNA) where: Base-Base interactions energy: -719.773 where: short stacking energy: -324.528 Base-Backbone interact. energy: 1.811 local terms energy: -314.416107 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -88.550 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1020.198397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.198397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.987334 (E_RNA) where: Base-Base interactions energy: -697.400 where: short stacking energy: -310.261 Base-Backbone interact. energy: -0.438 local terms energy: -323.149960 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -78.100 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -85.113 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1004.124893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.124893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.014784 (E_RNA) where: Base-Base interactions energy: -700.281 where: short stacking energy: -320.099 Base-Backbone interact. energy: 0.313 local terms energy: -305.047265 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -66.702 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -90.787 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -965.798064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.798064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.410525 (E_RNA) where: Base-Base interactions energy: -654.632 where: short stacking energy: -309.037 Base-Backbone interact. energy: -1.354 local terms energy: -311.423701 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -68.396 flat angles P-C4'-P energy: -51.296 tors. eta vs tors. theta energy: -81.827 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: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -969.578893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.578893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.741605 (E_RNA) where: Base-Base interactions energy: -687.949 where: short stacking energy: -310.775 Base-Backbone interact. energy: -0.086 local terms energy: -282.706707 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -86.111 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -830.783995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.783995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.264389 (E_RNA) where: Base-Base interactions energy: -582.443 where: short stacking energy: -240.350 Base-Backbone interact. energy: -0.715 local terms energy: -249.106209 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -60.471 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -66.292 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: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -837.121703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.121703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.629182 (E_RNA) where: Base-Base interactions energy: -587.376 where: short stacking energy: -250.725 Base-Backbone interact. energy: 0.874 local terms energy: -251.126816 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1158.378427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.378427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.971208 (E_RNA) where: Base-Base interactions energy: -797.936 where: short stacking energy: -374.483 Base-Backbone interact. energy: -0.112 local terms energy: -360.923338 where: bonds (distance) C4'-P energy: -64.116 bonds (distance) P-C4' energy: -67.658 flat angles C4'-P-C4' energy: -75.400 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -105.006 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1115.288367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.288367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.949851 (E_RNA) where: Base-Base interactions energy: -770.908 where: short stacking energy: -358.494 Base-Backbone interact. energy: -0.186 local terms energy: -344.855175 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -61.539 flat angles C4'-P-C4' energy: -77.668 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -109.438 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1080.601584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.601584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.770107 (E_RNA) where: Base-Base interactions energy: -762.258 where: short stacking energy: -338.603 Base-Backbone interact. energy: -0.652 local terms energy: -317.860329 where: bonds (distance) C4'-P energy: -65.980 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -67.539 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -90.985 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1028.461597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.461597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.272155 (E_RNA) where: Base-Base interactions energy: -707.163 where: short stacking energy: -317.371 Base-Backbone interact. energy: -0.833 local terms energy: -321.276878 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -58.855 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -44.540 tors. eta vs tors. theta energy: -86.722 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1009.307980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.307980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.916568 (E_RNA) where: Base-Base interactions energy: -702.079 where: short stacking energy: -316.171 Base-Backbone interact. energy: -0.203 local terms energy: -307.635375 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -84.552 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1019.932744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.932744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.811302 (E_RNA) where: Base-Base interactions energy: -696.930 where: short stacking energy: -307.553 Base-Backbone interact. energy: -1.298 local terms energy: -322.583301 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -64.656 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -87.001 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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -989.270602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.270602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.609777 (E_RNA) where: Base-Base interactions energy: -684.798 where: short stacking energy: -309.336 Base-Backbone interact. energy: -1.260 local terms energy: -304.551645 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -61.604 flat angles C4'-P-C4' energy: -63.135 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -85.548 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: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -924.468607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.468607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.432121 (E_RNA) where: Base-Base interactions energy: -633.042 where: short stacking energy: -277.809 Base-Backbone interact. energy: -0.881 local terms energy: -291.509764 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -62.746 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -80.263 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -888.798536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.798536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.804006 (E_RNA) where: Base-Base interactions energy: -626.558 where: short stacking energy: -269.490 Base-Backbone interact. energy: 1.734 local terms energy: -265.979963 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -67.397 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -822.187812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.187812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.041220 (E_RNA) where: Base-Base interactions energy: -571.400 where: short stacking energy: -244.694 Base-Backbone interact. energy: 0.679 local terms energy: -256.319858 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -66.156 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1164.589545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.589545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.768037 (E_RNA) where: Base-Base interactions energy: -796.845 where: short stacking energy: -370.691 Base-Backbone interact. energy: 0.915 local terms energy: -368.837663 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -71.955 flat angles C4'-P-C4' energy: -77.016 flat angles P-C4'-P energy: -54.475 tors. eta vs tors. theta energy: -104.353 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1109.816026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.816026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.634879 (E_RNA) where: Base-Base interactions energy: -757.616 where: short stacking energy: -344.591 Base-Backbone interact. energy: -0.789 local terms energy: -352.229828 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -64.769 flat angles C4'-P-C4' energy: -77.495 flat angles P-C4'-P energy: -52.315 tors. eta vs tors. theta energy: -101.319 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1086.220746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.220746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.732059 (E_RNA) where: Base-Base interactions energy: -742.343 where: short stacking energy: -363.145 Base-Backbone interact. energy: 1.333 local terms energy: -345.721859 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -74.708 flat angles P-C4'-P energy: -49.967 tors. eta vs tors. theta energy: -104.470 Dist. restrs. and SS energy: 0.511 (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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1050.918014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.918014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.673002 (E_RNA) where: Base-Base interactions energy: -730.728 where: short stacking energy: -322.883 Base-Backbone interact. energy: -0.574 local terms energy: -320.370809 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -58.754 flat angles C4'-P-C4' energy: -72.600 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -89.116 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1002.601054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.601054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.930877 (E_RNA) where: Base-Base interactions energy: -680.035 where: short stacking energy: -307.114 Base-Backbone interact. energy: 0.362 local terms energy: -324.257531 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -70.987 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -83.957 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1031.428481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.428481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.151071 (E_RNA) where: Base-Base interactions energy: -719.672 where: short stacking energy: -340.495 Base-Backbone interact. energy: -0.007 local terms energy: -312.471277 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -70.948 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -99.901 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: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -952.753690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.753690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.395418 (E_RNA) where: Base-Base interactions energy: -646.968 where: short stacking energy: -277.931 Base-Backbone interact. energy: -0.220 local terms energy: -306.207145 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -78.442 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -930.876673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.876673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.471875 (E_RNA) where: Base-Base interactions energy: -642.894 where: short stacking energy: -272.499 Base-Backbone interact. energy: 0.772 local terms energy: -289.349247 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -835.480032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.480032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.383627 (E_RNA) where: Base-Base interactions energy: -585.223 where: short stacking energy: -263.571 Base-Backbone interact. energy: -0.681 local terms energy: -250.479947 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -66.195 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: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -819.785726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.785726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.236783 (E_RNA) where: Base-Base interactions energy: -563.785 where: short stacking energy: -233.412 Base-Backbone interact. energy: -1.369 local terms energy: -256.082593 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -66.806 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1148.107911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.107911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.234288 (E_RNA) where: Base-Base interactions energy: -783.625 where: short stacking energy: -356.802 Base-Backbone interact. energy: -0.764 local terms energy: -363.845877 where: bonds (distance) C4'-P energy: -64.992 bonds (distance) P-C4' energy: -68.297 flat angles C4'-P-C4' energy: -72.552 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -106.607 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1119.706521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.706521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.281744 (E_RNA) where: Base-Base interactions energy: -770.498 where: short stacking energy: -350.172 Base-Backbone interact. energy: -0.543 local terms energy: -349.240761 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -75.172 flat angles C4'-P-C4' energy: -72.132 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -102.395 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1068.882156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.882156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.347434 (E_RNA) where: Base-Base interactions energy: -733.080 where: short stacking energy: -326.068 Base-Backbone interact. energy: -0.137 local terms energy: -336.130122 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -67.550 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -95.815 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1056.916925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.916925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.403852 (E_RNA) where: Base-Base interactions energy: -740.954 where: short stacking energy: -343.276 Base-Backbone interact. energy: -1.352 local terms energy: -315.097666 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -99.200 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1039.067241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.067241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.800368 (E_RNA) where: Base-Base interactions energy: -709.364 where: short stacking energy: -322.073 Base-Backbone interact. energy: -1.129 local terms energy: -329.307754 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -75.540 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1008.997947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.997947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.709420 (E_RNA) where: Base-Base interactions energy: -702.445 where: short stacking energy: -308.866 Base-Backbone interact. energy: 0.880 local terms energy: -308.145013 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -73.139 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -956.284473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.284473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.865754 (E_RNA) where: Base-Base interactions energy: -655.164 where: short stacking energy: -289.058 Base-Backbone interact. energy: -0.429 local terms energy: -301.273370 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -74.738 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -914.873496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.873496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.862182 (E_RNA) where: Base-Base interactions energy: -628.528 where: short stacking energy: -269.281 Base-Backbone interact. energy: -0.356 local terms energy: -286.978004 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -75.569 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -810.150213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.150213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.881234 (E_RNA) where: Base-Base interactions energy: -554.731 where: short stacking energy: -226.077 Base-Backbone interact. energy: -0.432 local terms energy: -256.717994 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -818.820845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.820845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.851843 (E_RNA) where: Base-Base interactions energy: -552.604 where: short stacking energy: -232.459 Base-Backbone interact. energy: -0.697 local terms energy: -266.551012 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -61.983 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1130.467670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.467670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.639646 (E_RNA) where: Base-Base interactions energy: -775.465 where: short stacking energy: -356.075 Base-Backbone interact. energy: 0.405 local terms energy: -355.579483 where: bonds (distance) C4'-P energy: -60.949 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -72.584 flat angles P-C4'-P energy: -52.961 tors. eta vs tors. theta energy: -103.470 Dist. restrs. and SS energy: 0.172 (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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1138.786673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.786673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.202448 (E_RNA) where: Base-Base interactions energy: -780.712 where: short stacking energy: -359.213 Base-Backbone interact. energy: -0.822 local terms energy: -357.667570 where: bonds (distance) C4'-P energy: -63.721 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -109.622 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1070.190040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.190040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.084899 (E_RNA) where: Base-Base interactions energy: -736.446 where: short stacking energy: -330.234 Base-Backbone interact. energy: 2.931 local terms energy: -337.569223 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -69.287 flat angles C4'-P-C4' energy: -65.749 flat angles P-C4'-P energy: -54.341 tors. eta vs tors. theta energy: -92.090 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1067.710433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.710433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.070452 (E_RNA) where: Base-Base interactions energy: -729.835 where: short stacking energy: -326.381 Base-Backbone interact. energy: -0.218 local terms energy: -338.016757 where: bonds (distance) C4'-P energy: -67.413 bonds (distance) P-C4' energy: -62.457 flat angles C4'-P-C4' energy: -66.076 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -94.991 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1027.133713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.133713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.578968 (E_RNA) where: Base-Base interactions energy: -713.942 where: short stacking energy: -337.762 Base-Backbone interact. energy: -0.848 local terms energy: -312.789431 where: bonds (distance) C4'-P energy: -60.620 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -69.662 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -96.405 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -988.140174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.140174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.654632 (E_RNA) where: Base-Base interactions energy: -687.988 where: short stacking energy: -313.506 Base-Backbone interact. energy: 2.222 local terms energy: -303.888509 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -71.226 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -82.729 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -959.745809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.745809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.614186 (E_RNA) where: Base-Base interactions energy: -665.993 where: short stacking energy: -301.045 Base-Backbone interact. energy: 1.331 local terms energy: -295.951516 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -909.623360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.623360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.403227 (E_RNA) where: Base-Base interactions energy: -626.428 where: short stacking energy: -283.509 Base-Backbone interact. energy: -0.714 local terms energy: -285.261648 where: bonds (distance) C4'-P energy: -61.234 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -80.680 Dist. restrs. and SS energy: 2.780 (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: 262 Temperature: 1.300000 Total energy: -815.365671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.365671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.664205 (E_RNA) where: Base-Base interactions energy: -568.718 where: short stacking energy: -255.750 Base-Backbone interact. energy: 5.424 local terms energy: -254.370864 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -66.358 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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -827.469671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.469671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.568908 (E_RNA) where: Base-Base interactions energy: -590.482 where: short stacking energy: -247.060 Base-Backbone interact. energy: -0.460 local terms energy: -237.626696 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1130.115715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.115715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.669494 (E_RNA) where: Base-Base interactions energy: -776.786 where: short stacking energy: -362.522 Base-Backbone interact. energy: -0.359 local terms energy: -353.525209 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -68.345 flat angles C4'-P-C4' energy: -81.160 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -100.417 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1143.219933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.219933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.767785 (E_RNA) where: Base-Base interactions energy: -784.419 where: short stacking energy: -371.311 Base-Backbone interact. energy: 0.449 local terms energy: -359.798020 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -52.505 tors. eta vs tors. theta energy: -113.362 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1087.341391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.341391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.942947 (E_RNA) where: Base-Base interactions energy: -737.038 where: short stacking energy: -338.626 Base-Backbone interact. energy: -0.210 local terms energy: -350.694380 where: bonds (distance) C4'-P energy: -65.461 bonds (distance) P-C4' energy: -67.749 flat angles C4'-P-C4' energy: -69.577 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -99.797 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1046.242051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.242051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.025501 (E_RNA) where: Base-Base interactions energy: -711.240 where: short stacking energy: -339.140 Base-Backbone interact. energy: 0.867 local terms energy: -336.651964 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -58.379 flat angles C4'-P-C4' energy: -70.156 flat angles P-C4'-P energy: -52.062 tors. eta vs tors. theta energy: -94.109 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1042.531422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.531422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.806392 (E_RNA) where: Base-Base interactions energy: -720.012 where: short stacking energy: -329.699 Base-Backbone interact. energy: -0.018 local terms energy: -322.776485 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -72.708 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -98.843 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -980.850078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.850078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.127639 (E_RNA) where: Base-Base interactions energy: -683.584 where: short stacking energy: -319.569 Base-Backbone interact. energy: 0.527 local terms energy: -298.070406 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -91.251 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -927.520890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.520890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.118238 (E_RNA) where: Base-Base interactions energy: -645.106 where: short stacking energy: -269.113 Base-Backbone interact. energy: -0.784 local terms energy: -282.227674 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -79.932 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -942.167397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.167397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.509083 (E_RNA) where: Base-Base interactions energy: -656.433 where: short stacking energy: -297.242 Base-Backbone interact. energy: 1.613 local terms energy: -287.689414 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -64.230 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -80.479 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -854.583977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.583977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.830850 (E_RNA) where: Base-Base interactions energy: -582.672 where: short stacking energy: -248.592 Base-Backbone interact. energy: -1.252 local terms energy: -271.906375 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -62.069 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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -850.154245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.154245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.443986 (E_RNA) where: Base-Base interactions energy: -586.661 where: short stacking energy: -240.912 Base-Backbone interact. energy: -0.448 local terms energy: -264.334616 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -77.256 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1123.530850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.530850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.964983 (E_RNA) where: Base-Base interactions energy: -776.553 where: short stacking energy: -362.330 Base-Backbone interact. energy: -0.240 local terms energy: -347.171327 where: bonds (distance) C4'-P energy: -62.648 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -75.909 flat angles P-C4'-P energy: -52.913 tors. eta vs tors. theta energy: -98.994 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1128.712498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.712498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.192808 (E_RNA) where: Base-Base interactions energy: -775.887 where: short stacking energy: -362.844 Base-Backbone interact. energy: -0.135 local terms energy: -353.171415 where: bonds (distance) C4'-P energy: -62.655 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -73.493 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -108.477 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1074.138598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.138598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.344560 (E_RNA) where: Base-Base interactions energy: -728.757 where: short stacking energy: -342.194 Base-Backbone interact. energy: 0.634 local terms energy: -346.221446 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -73.158 flat angles C4'-P-C4' energy: -76.569 flat angles P-C4'-P energy: -51.869 tors. eta vs tors. theta energy: -88.603 Dist. restrs. and SS energy: 0.206 (S_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: 264 Temperature: 1.050000 Total energy: -1063.902333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.902333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.402038 (E_RNA) where: Base-Base interactions energy: -725.803 where: short stacking energy: -337.281 Base-Backbone interact. energy: -0.356 local terms energy: -338.243019 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -72.814 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -94.393 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1036.476430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.476430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.998355 (E_RNA) where: Base-Base interactions energy: -694.869 where: short stacking energy: -304.071 Base-Backbone interact. energy: -0.535 local terms energy: -341.594204 where: bonds (distance) C4'-P energy: -59.489 bonds (distance) P-C4' energy: -61.891 flat angles C4'-P-C4' energy: -72.111 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -100.462 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -977.349691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.349691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.368556 (E_RNA) where: Base-Base interactions energy: -669.233 where: short stacking energy: -299.135 Base-Backbone interact. energy: 0.035 local terms energy: -309.170638 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -54.080 tors. eta vs tors. theta energy: -85.389 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -925.454542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.454542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.187686 (E_RNA) where: Base-Base interactions energy: -629.288 where: short stacking energy: -282.040 Base-Backbone interact. energy: -0.489 local terms energy: -296.410769 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -75.965 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -939.823938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.823938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.494025 (E_RNA) where: Base-Base interactions energy: -655.412 where: short stacking energy: -282.347 Base-Backbone interact. energy: 4.791 local terms energy: -289.872623 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -80.603 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -882.748286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.748286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.588508 (E_RNA) where: Base-Base interactions energy: -597.176 where: short stacking energy: -263.074 Base-Backbone interact. energy: -1.056 local terms energy: -285.356693 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -77.554 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -822.489844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.489844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.313404 (E_RNA) where: Base-Base interactions energy: -543.216 where: short stacking energy: -229.442 Base-Backbone interact. energy: -1.767 local terms energy: -280.330893 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -67.466 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -66.000 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: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1135.465979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.465979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.671600 (E_RNA) where: Base-Base interactions energy: -780.278 where: short stacking energy: -359.778 Base-Backbone interact. energy: -0.954 local terms energy: -354.439618 where: bonds (distance) C4'-P energy: -57.722 bonds (distance) P-C4' energy: -63.201 flat angles C4'-P-C4' energy: -77.188 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -109.769 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1134.079306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.079306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.359125 (E_RNA) where: Base-Base interactions energy: -778.703 where: short stacking energy: -365.497 Base-Backbone interact. energy: -0.865 local terms energy: -354.790393 where: bonds (distance) C4'-P energy: -59.178 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -72.437 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -109.297 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1079.271589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.271589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.584492 (E_RNA) where: Base-Base interactions energy: -744.778 where: short stacking energy: -336.303 Base-Backbone interact. energy: -0.609 local terms energy: -334.197366 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -64.873 flat angles C4'-P-C4' energy: -72.842 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -96.310 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1065.155599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.155599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.060499 (E_RNA) where: Base-Base interactions energy: -714.575 where: short stacking energy: -346.626 Base-Backbone interact. energy: -0.492 local terms energy: -350.994008 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -78.700 flat angles P-C4'-P energy: -53.634 tors. eta vs tors. theta energy: -102.556 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1024.782784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.782784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.008948 (E_RNA) where: Base-Base interactions energy: -704.723 where: short stacking energy: -314.960 Base-Backbone interact. energy: -1.078 local terms energy: -320.207593 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -67.198 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -90.174 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -998.831534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.831534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.398141 (E_RNA) where: Base-Base interactions energy: -679.835 where: short stacking energy: -294.955 Base-Backbone interact. energy: -1.480 local terms energy: -318.083403 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -68.876 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -90.607 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -976.009527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.009527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.745333 (E_RNA) where: Base-Base interactions energy: -681.627 where: short stacking energy: -295.255 Base-Backbone interact. energy: -0.549 local terms energy: -294.568823 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -65.503 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -81.462 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -897.804044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.804044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.612795 (E_RNA) where: Base-Base interactions energy: -621.819 where: short stacking energy: -287.979 Base-Backbone interact. energy: 0.882 local terms energy: -277.675888 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -79.751 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -894.583507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.583507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.479794 (E_RNA) where: Base-Base interactions energy: -620.152 where: short stacking energy: -273.410 Base-Backbone interact. energy: 0.037 local terms energy: -275.364985 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -73.998 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -890.476449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.476449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.875610 (E_RNA) where: Base-Base interactions energy: -622.328 where: short stacking energy: -281.327 Base-Backbone interact. energy: 2.489 local terms energy: -271.037336 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -74.457 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1150.831142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.831142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.159470 (E_RNA) where: Base-Base interactions energy: -788.681 where: short stacking energy: -356.610 Base-Backbone interact. energy: -0.114 local terms energy: -362.364444 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -55.657 tors. eta vs tors. theta energy: -107.792 Dist. restrs. and SS energy: 0.328 (S_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: 266 Temperature: 0.950000 Total energy: -1121.659025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.659025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.968741 (E_RNA) where: Base-Base interactions energy: -773.155 where: short stacking energy: -349.810 Base-Backbone interact. energy: -0.472 local terms energy: -348.342700 where: bonds (distance) C4'-P energy: -66.276 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -77.732 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -96.176 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1086.885431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.885431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.129062 (E_RNA) where: Base-Base interactions energy: -732.570 where: short stacking energy: -343.539 Base-Backbone interact. energy: -0.225 local terms energy: -354.334265 where: bonds (distance) C4'-P energy: -69.876 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -74.752 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -102.877 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1059.652814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.652814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.182652 (E_RNA) where: Base-Base interactions energy: -725.208 where: short stacking energy: -336.612 Base-Backbone interact. energy: -0.003 local terms energy: -334.972218 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -64.124 flat angles C4'-P-C4' energy: -74.186 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -100.595 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1038.655356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.655356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.086839 (E_RNA) where: Base-Base interactions energy: -706.230 where: short stacking energy: -332.067 Base-Backbone interact. energy: -0.804 local terms energy: -332.052910 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -97.780 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1001.236437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.236437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.413090 (E_RNA) where: Base-Base interactions energy: -680.465 where: short stacking energy: -308.233 Base-Backbone interact. energy: -0.582 local terms energy: -320.366244 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -91.499 Dist. restrs. and SS energy: 0.177 (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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -958.999001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.999001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.505675 (E_RNA) where: Base-Base interactions energy: -656.979 where: short stacking energy: -290.197 Base-Backbone interact. energy: 0.557 local terms energy: -303.084224 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -64.029 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -87.206 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -940.734578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.734578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.473808 (E_RNA) where: Base-Base interactions energy: -642.876 where: short stacking energy: -282.145 Base-Backbone interact. energy: -1.155 local terms energy: -297.442560 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -81.252 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -910.886630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.886630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.474902 (E_RNA) where: Base-Base interactions energy: -636.571 where: short stacking energy: -290.866 Base-Backbone interact. energy: -0.419 local terms energy: -274.485121 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -78.234 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -866.326220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.326220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.038514 (E_RNA) where: Base-Base interactions energy: -570.135 where: short stacking energy: -245.344 Base-Backbone interact. energy: -1.172 local terms energy: -297.731452 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -72.847 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1175.324432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.324432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.616524 (E_RNA) where: Base-Base interactions energy: -808.900 where: short stacking energy: -374.821 Base-Backbone interact. energy: -0.696 local terms energy: -366.020474 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -69.137 flat angles C4'-P-C4' energy: -76.465 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -113.339 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1119.573829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.573829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.698080 (E_RNA) where: Base-Base interactions energy: -759.872 where: short stacking energy: -357.940 Base-Backbone interact. energy: -0.778 local terms energy: -359.047979 where: bonds (distance) C4'-P energy: -64.944 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -76.872 flat angles P-C4'-P energy: -51.458 tors. eta vs tors. theta energy: -100.477 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1085.970499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.970499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.261741 (E_RNA) where: Base-Base interactions energy: -737.473 where: short stacking energy: -338.226 Base-Backbone interact. energy: -0.356 local terms energy: -348.433448 where: bonds (distance) C4'-P energy: -61.366 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -73.724 flat angles P-C4'-P energy: -49.311 tors. eta vs tors. theta energy: -101.045 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1079.559823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.559823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.029003 (E_RNA) where: Base-Base interactions energy: -723.509 where: short stacking energy: -351.754 Base-Backbone interact. energy: 1.305 local terms energy: -357.824185 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -66.643 flat angles C4'-P-C4' energy: -77.271 flat angles P-C4'-P energy: -53.395 tors. eta vs tors. theta energy: -103.803 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1009.728072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.728072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.970285 (E_RNA) where: Base-Base interactions energy: -698.026 where: short stacking energy: -307.743 Base-Backbone interact. energy: -1.175 local terms energy: -310.768559 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -69.814 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: 0.242 (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: 267 Temperature: 1.150000 Total energy: -1010.136292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.136292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.755697 (E_RNA) where: Base-Base interactions energy: -697.133 where: short stacking energy: -313.270 Base-Backbone interact. energy: -0.589 local terms energy: -313.034098 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -66.628 flat angles C4'-P-C4' energy: -64.834 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -87.095 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -937.841759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.841759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.959000 (E_RNA) where: Base-Base interactions energy: -649.067 where: short stacking energy: -295.041 Base-Backbone interact. energy: -0.559 local terms energy: -291.332494 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -82.679 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: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -925.495322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.495322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.959451 (E_RNA) where: Base-Base interactions energy: -637.876 where: short stacking energy: -286.565 Base-Backbone interact. energy: 2.059 local terms energy: -293.143107 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -60.392 flat angles C4'-P-C4' energy: -65.814 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -87.028 Dist. restrs. and SS energy: 3.464 (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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -919.909302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.909302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.325241 (E_RNA) where: Base-Base interactions energy: -623.798 where: short stacking energy: -289.418 Base-Backbone interact. energy: -0.689 local terms energy: -295.838243 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -86.262 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -843.202035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.202035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.185786 (E_RNA) where: Base-Base interactions energy: -586.604 where: short stacking energy: -244.506 Base-Backbone interact. energy: -0.177 local terms energy: -259.404982 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -65.133 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1149.206433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.206433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.917761 (E_RNA) where: Base-Base interactions energy: -784.660 where: short stacking energy: -370.814 Base-Backbone interact. energy: -0.024 local terms energy: -365.234274 where: bonds (distance) C4'-P energy: -68.995 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -78.198 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -110.291 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1105.680661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.680661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.079776 (E_RNA) where: Base-Base interactions energy: -754.634 where: short stacking energy: -341.825 Base-Backbone interact. energy: 0.862 local terms energy: -352.308384 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -53.191 tors. eta vs tors. theta energy: -101.394 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1092.619772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.619772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.250012 (E_RNA) where: Base-Base interactions energy: -753.468 where: short stacking energy: -352.284 Base-Backbone interact. energy: -0.626 local terms energy: -339.156030 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -74.564 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -103.345 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1048.125208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.125208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.495154 (E_RNA) where: Base-Base interactions energy: -718.062 where: short stacking energy: -338.063 Base-Backbone interact. energy: 0.541 local terms energy: -330.974110 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -47.062 tors. eta vs tors. theta energy: -98.575 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1031.960674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.960674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.256928 (E_RNA) where: Base-Base interactions energy: -717.534 where: short stacking energy: -332.642 Base-Backbone interact. energy: -0.449 local terms energy: -314.274040 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -68.892 flat angles P-C4'-P energy: -43.831 tors. eta vs tors. theta energy: -96.168 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1018.989034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.989034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.594981 (E_RNA) where: Base-Base interactions energy: -691.749 where: short stacking energy: -322.824 Base-Backbone interact. energy: 0.014 local terms energy: -327.860540 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -69.005 flat angles P-C4'-P energy: -54.988 tors. eta vs tors. theta energy: -93.583 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -969.733582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.733582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.590696 (E_RNA) where: Base-Base interactions energy: -663.431 where: short stacking energy: -305.087 Base-Backbone interact. energy: -0.532 local terms energy: -306.628499 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -84.202 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -919.036958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.036958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.000627 (E_RNA) where: Base-Base interactions energy: -627.026 where: short stacking energy: -266.257 Base-Backbone interact. energy: -1.126 local terms energy: -291.848823 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -64.400 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -879.049916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.049916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.652880 (E_RNA) where: Base-Base interactions energy: -602.463 where: short stacking energy: -254.458 Base-Backbone interact. energy: 0.098 local terms energy: -277.288292 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -72.743 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -865.569671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.569671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.073542 (E_RNA) where: Base-Base interactions energy: -582.509 where: short stacking energy: -252.351 Base-Backbone interact. energy: -1.005 local terms energy: -283.559965 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -67.772 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -68.299 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1158.558904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.558904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.805035 (E_RNA) where: Base-Base interactions energy: -782.652 where: short stacking energy: -360.016 Base-Backbone interact. energy: -1.005 local terms energy: -375.148647 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -75.852 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -107.084 Dist. restrs. and SS energy: 0.246 (S_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: 269 Temperature: 0.950000 Total energy: -1103.173606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.173606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.682046 (E_RNA) where: Base-Base interactions energy: -753.430 where: short stacking energy: -346.082 Base-Backbone interact. energy: -0.942 local terms energy: -349.310475 where: bonds (distance) C4'-P energy: -63.865 bonds (distance) P-C4' energy: -67.403 flat angles C4'-P-C4' energy: -72.708 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -98.026 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1084.662877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.662877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.126063 (E_RNA) where: Base-Base interactions energy: -749.499 where: short stacking energy: -341.519 Base-Backbone interact. energy: 0.998 local terms energy: -336.625905 where: bonds (distance) C4'-P energy: -57.542 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -104.482 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1040.260667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.260667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.941013 (E_RNA) where: Base-Base interactions energy: -730.170 where: short stacking energy: -327.208 Base-Backbone interact. energy: -0.648 local terms energy: -310.122902 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -94.046 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1042.920045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.920045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.181142 (E_RNA) where: Base-Base interactions energy: -722.525 where: short stacking energy: -323.276 Base-Backbone interact. energy: 1.665 local terms energy: -322.321101 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -70.163 flat angles P-C4'-P energy: -50.839 tors. eta vs tors. theta energy: -95.777 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1043.850754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.850754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.249810 (E_RNA) where: Base-Base interactions energy: -726.004 where: short stacking energy: -328.562 Base-Backbone interact. energy: -0.999 local terms energy: -317.246855 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -61.604 flat angles C4'-P-C4' energy: -69.780 flat angles P-C4'-P energy: -51.188 tors. eta vs tors. theta energy: -89.554 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -956.600103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.600103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.886885 (E_RNA) where: Base-Base interactions energy: -650.211 where: short stacking energy: -293.772 Base-Backbone interact. energy: -1.559 local terms energy: -305.117158 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -59.736 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -87.297 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -896.809905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.809905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.944055 (E_RNA) where: Base-Base interactions energy: -614.511 where: short stacking energy: -258.160 Base-Backbone interact. energy: 0.849 local terms energy: -284.281847 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -44.170 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -873.121041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.121041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.551660 (E_RNA) where: Base-Base interactions energy: -605.355 where: short stacking energy: -246.759 Base-Backbone interact. energy: -1.321 local terms energy: -268.875732 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -61.843 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -73.369 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: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -901.128365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.128365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.396197 (E_RNA) where: Base-Base interactions energy: -604.158 where: short stacking energy: -279.521 Base-Backbone interact. energy: -0.480 local terms energy: -297.758559 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -63.326 flat angles C4'-P-C4' energy: -67.152 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1156.549019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.549019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.880979 (E_RNA) where: Base-Base interactions energy: -798.544 where: short stacking energy: -354.760 Base-Backbone interact. energy: 0.220 local terms energy: -358.557386 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -70.123 flat angles C4'-P-C4' energy: -71.108 flat angles P-C4'-P energy: -47.872 tors. eta vs tors. theta energy: -99.922 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1086.263736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.263736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.805205 (E_RNA) where: Base-Base interactions energy: -742.198 where: short stacking energy: -353.805 Base-Backbone interact. energy: -0.567 local terms energy: -344.040264 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -72.296 flat angles P-C4'-P energy: -51.298 tors. eta vs tors. theta energy: -97.124 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1100.663851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.663851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.173395 (E_RNA) where: Base-Base interactions energy: -750.294 where: short stacking energy: -356.412 Base-Backbone interact. energy: 3.289 local terms energy: -354.168228 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -78.604 flat angles P-C4'-P energy: -55.696 tors. eta vs tors. theta energy: -100.961 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1074.772805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.772805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.256170 (E_RNA) where: Base-Base interactions energy: -734.903 where: short stacking energy: -337.307 Base-Backbone interact. energy: -1.221 local terms energy: -339.131847 where: bonds (distance) C4'-P energy: -60.136 bonds (distance) P-C4' energy: -68.022 flat angles C4'-P-C4' energy: -68.036 flat angles P-C4'-P energy: -48.079 tors. eta vs tors. theta energy: -94.858 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1041.489826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.489826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.922972 (E_RNA) where: Base-Base interactions energy: -729.268 where: short stacking energy: -337.082 Base-Backbone interact. energy: -0.544 local terms energy: -312.110591 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -63.785 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -94.642 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1017.665530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.665530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.175295 (E_RNA) where: Base-Base interactions energy: -692.445 where: short stacking energy: -321.199 Base-Backbone interact. energy: 0.180 local terms energy: -325.910574 where: bonds (distance) C4'-P energy: -61.146 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -70.472 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -97.747 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1010.641784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.641784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.562720 (E_RNA) where: Base-Base interactions energy: -675.929 where: short stacking energy: -319.043 Base-Backbone interact. energy: -0.456 local terms energy: -335.177689 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -68.005 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -96.550 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -899.055317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.055317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.718131 (E_RNA) where: Base-Base interactions energy: -629.923 where: short stacking energy: -265.153 Base-Backbone interact. energy: 0.996 local terms energy: -270.791318 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -77.286 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -927.329115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.329115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.259472 (E_RNA) where: Base-Base interactions energy: -636.859 where: short stacking energy: -287.417 Base-Backbone interact. energy: -1.296 local terms energy: -290.104409 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -87.119 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -875.351838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.351838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.983886 (E_RNA) where: Base-Base interactions energy: -605.406 where: short stacking energy: -242.551 Base-Backbone interact. energy: 2.616 local terms energy: -273.193902 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -57.294 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1137.264957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.264957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.824086 (E_RNA) where: Base-Base interactions energy: -771.250 where: short stacking energy: -352.907 Base-Backbone interact. energy: -1.217 local terms energy: -365.356812 where: bonds (distance) C4'-P energy: -63.214 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -79.779 flat angles P-C4'-P energy: -54.690 tors. eta vs tors. theta energy: -101.983 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1119.857239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.857239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.375136 (E_RNA) where: Base-Base interactions energy: -768.443 where: short stacking energy: -360.648 Base-Backbone interact. energy: -0.141 local terms energy: -351.790643 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -72.852 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -105.426 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1105.361607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.361607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.533704 (E_RNA) where: Base-Base interactions energy: -765.025 where: short stacking energy: -345.795 Base-Backbone interact. energy: -1.871 local terms energy: -338.638143 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -67.697 flat angles C4'-P-C4' energy: -65.421 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -101.732 Dist. restrs. and SS energy: 0.172 (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: 271 Temperature: 1.050000 Total energy: -1056.497609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.497609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.106051 (E_RNA) where: Base-Base interactions energy: -711.138 where: short stacking energy: -341.553 Base-Backbone interact. energy: -0.178 local terms energy: -345.789973 where: bonds (distance) C4'-P energy: -62.406 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -74.156 flat angles P-C4'-P energy: -49.351 tors. eta vs tors. theta energy: -94.623 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1036.534123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.534123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.014585 (E_RNA) where: Base-Base interactions energy: -725.511 where: short stacking energy: -341.337 Base-Backbone interact. energy: -1.586 local terms energy: -309.918103 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -72.114 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -93.135 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1025.879567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.879567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.195834 (E_RNA) where: Base-Base interactions energy: -696.693 where: short stacking energy: -320.078 Base-Backbone interact. energy: -0.275 local terms energy: -329.227920 where: bonds (distance) C4'-P energy: -65.529 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -67.620 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -99.273 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -986.632631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.632631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.005569 (E_RNA) where: Base-Base interactions energy: -668.313 where: short stacking energy: -304.939 Base-Backbone interact. energy: -0.912 local terms energy: -317.781058 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -69.057 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -88.900 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -950.953285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.953285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.455469 (E_RNA) where: Base-Base interactions energy: -663.215 where: short stacking energy: -289.169 Base-Backbone interact. energy: -0.637 local terms energy: -287.604096 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -86.478 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -897.914613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.914613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.234842 (E_RNA) where: Base-Base interactions energy: -640.262 where: short stacking energy: -283.901 Base-Backbone interact. energy: -0.599 local terms energy: -257.374263 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -68.811 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -817.633918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.633918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.479821 (E_RNA) where: Base-Base interactions energy: -581.656 where: short stacking energy: -233.493 Base-Backbone interact. energy: -0.956 local terms energy: -236.867925 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -52.851 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: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1146.841024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.841024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.167085 (E_RNA) where: Base-Base interactions energy: -789.730 where: short stacking energy: -369.279 Base-Backbone interact. energy: -0.955 local terms energy: -356.482417 where: bonds (distance) C4'-P energy: -70.814 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -79.691 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -102.596 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1102.264629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.264629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.498357 (E_RNA) where: Base-Base interactions energy: -745.604 where: short stacking energy: -343.390 Base-Backbone interact. energy: -1.596 local terms energy: -355.298962 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -72.983 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -54.985 tors. eta vs tors. theta energy: -92.831 Dist. restrs. and SS energy: 0.234 (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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1112.960441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.960441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.235524 (E_RNA) where: Base-Base interactions energy: -757.798 where: short stacking energy: -358.899 Base-Backbone interact. energy: -0.370 local terms energy: -356.067616 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -66.022 flat angles C4'-P-C4' energy: -68.794 flat angles P-C4'-P energy: -57.242 tors. eta vs tors. theta energy: -107.334 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1055.349453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.349453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.749663 (E_RNA) where: Base-Base interactions energy: -718.109 where: short stacking energy: -327.292 Base-Backbone interact. energy: -0.166 local terms energy: -337.474693 where: bonds (distance) C4'-P energy: -65.110 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -75.591 flat angles P-C4'-P energy: -48.512 tors. eta vs tors. theta energy: -97.259 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1037.247474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.247474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.547908 (E_RNA) where: Base-Base interactions energy: -706.472 where: short stacking energy: -328.291 Base-Backbone interact. energy: 0.246 local terms energy: -331.321059 where: bonds (distance) C4'-P energy: -65.878 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -55.454 tors. eta vs tors. theta energy: -92.004 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1013.764395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.764395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.123116 (E_RNA) where: Base-Base interactions energy: -721.368 where: short stacking energy: -328.848 Base-Backbone interact. energy: -0.319 local terms energy: -292.435410 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -43.788 tors. eta vs tors. theta energy: -85.665 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -948.565467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.565467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.081832 (E_RNA) where: Base-Base interactions energy: -661.754 where: short stacking energy: -285.006 Base-Backbone interact. energy: -0.686 local terms energy: -290.641992 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -44.353 tors. eta vs tors. theta energy: -80.978 Dist. restrs. and SS energy: 4.516 (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: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -958.893604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.893604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.592969 (E_RNA) where: Base-Base interactions energy: -648.429 where: short stacking energy: -291.991 Base-Backbone interact. energy: -0.562 local terms energy: -310.601328 where: bonds (distance) C4'-P energy: -61.378 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -89.009 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -879.142087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.142087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.839335 (E_RNA) where: Base-Base interactions energy: -631.875 where: short stacking energy: -272.585 Base-Backbone interact. energy: -0.446 local terms energy: -247.518780 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -63.876 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -803.091898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.091898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.970885 (E_RNA) where: Base-Base interactions energy: -552.830 where: short stacking energy: -233.469 Base-Backbone interact. energy: -0.262 local terms energy: -253.878412 where: bonds (distance) C4'-P energy: -65.858 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -67.587 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: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1119.337465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.337465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.844009 (E_RNA) where: Base-Base interactions energy: -766.368 where: short stacking energy: -340.494 Base-Backbone interact. energy: -1.498 local terms energy: -351.977759 where: bonds (distance) C4'-P energy: -62.751 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -74.319 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -102.593 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1138.211468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.211468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.786396 (E_RNA) where: Base-Base interactions energy: -785.169 where: short stacking energy: -356.371 Base-Backbone interact. energy: -0.548 local terms energy: -353.068631 where: bonds (distance) C4'-P energy: -61.839 bonds (distance) P-C4' energy: -62.168 flat angles C4'-P-C4' energy: -74.858 flat angles P-C4'-P energy: -55.469 tors. eta vs tors. theta energy: -98.734 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1094.598933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.598933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.742282 (E_RNA) where: Base-Base interactions energy: -752.889 where: short stacking energy: -350.467 Base-Backbone interact. energy: 0.860 local terms energy: -342.712845 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -52.327 tors. eta vs tors. theta energy: -101.733 Dist. restrs. and SS energy: 0.143 (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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1044.883389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.883389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.026920 (E_RNA) where: Base-Base interactions energy: -720.972 where: short stacking energy: -325.809 Base-Backbone interact. energy: -1.118 local terms energy: -322.937548 where: bonds (distance) C4'-P energy: -63.305 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -70.053 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -97.295 Dist. restrs. and SS energy: 0.144 (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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1027.146046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.146046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.581611 (E_RNA) where: Base-Base interactions energy: -702.882 where: short stacking energy: -324.810 Base-Backbone interact. energy: -1.734 local terms energy: -322.965600 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -65.955 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -50.326 tors. eta vs tors. theta energy: -88.731 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1018.410331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.410331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.648134 (E_RNA) where: Base-Base interactions energy: -702.888 where: short stacking energy: -330.191 Base-Backbone interact. energy: -0.570 local terms energy: -315.189703 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -68.861 flat angles P-C4'-P energy: -46.081 tors. eta vs tors. theta energy: -97.349 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -952.613178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.613178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.605335 (E_RNA) where: Base-Base interactions energy: -651.670 where: short stacking energy: -273.543 Base-Backbone interact. energy: -0.534 local terms energy: -301.401294 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -80.270 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -961.770845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.770845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.065470 (E_RNA) where: Base-Base interactions energy: -661.473 where: short stacking energy: -285.007 Base-Backbone interact. energy: 1.861 local terms energy: -302.453545 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -81.195 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -888.545778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.545778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.544348 (E_RNA) where: Base-Base interactions energy: -623.325 where: short stacking energy: -264.302 Base-Backbone interact. energy: -0.952 local terms energy: -265.267540 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -846.398080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.398080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.908040 (E_RNA) where: Base-Base interactions energy: -587.962 where: short stacking energy: -254.464 Base-Backbone interact. energy: -1.123 local terms energy: -257.822864 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -62.522 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1143.320113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.320113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.759661 (E_RNA) where: Base-Base interactions energy: -783.790 where: short stacking energy: -355.771 Base-Backbone interact. energy: -0.067 local terms energy: -359.903501 where: bonds (distance) C4'-P energy: -61.327 bonds (distance) P-C4' energy: -66.360 flat angles C4'-P-C4' energy: -71.616 flat angles P-C4'-P energy: -59.055 tors. eta vs tors. theta energy: -101.545 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1141.016189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.016189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.688545 (E_RNA) where: Base-Base interactions energy: -779.777 where: short stacking energy: -355.499 Base-Backbone interact. energy: 1.762 local terms energy: -363.673658 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -67.505 flat angles C4'-P-C4' energy: -79.555 flat angles P-C4'-P energy: -48.196 tors. eta vs tors. theta energy: -104.270 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1078.252411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.252411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.439766 (E_RNA) where: Base-Base interactions energy: -721.218 where: short stacking energy: -329.631 Base-Backbone interact. energy: 0.540 local terms energy: -357.761380 where: bonds (distance) C4'-P energy: -68.031 bonds (distance) P-C4' energy: -69.508 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -51.733 tors. eta vs tors. theta energy: -104.109 Dist. restrs. and SS energy: 0.187 (S_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: 274 Temperature: 1.050000 Total energy: -1032.604383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.604383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.974408 (E_RNA) where: Base-Base interactions energy: -720.944 where: short stacking energy: -322.076 Base-Backbone interact. energy: -0.925 local terms energy: -311.104653 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -68.523 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -93.060 Dist. restrs. and SS energy: 0.370 (S_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: 274 Temperature: 1.100000 Total energy: -1031.959312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.959312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.910025 (E_RNA) where: Base-Base interactions energy: -718.783 where: short stacking energy: -323.129 Base-Backbone interact. energy: -0.752 local terms energy: -313.374984 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -74.589 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -94.723 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -992.005317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.005317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.425640 (E_RNA) where: Base-Base interactions energy: -666.395 where: short stacking energy: -312.287 Base-Backbone interact. energy: -0.128 local terms energy: -325.903068 where: bonds (distance) C4'-P energy: -66.795 bonds (distance) P-C4' energy: -61.799 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -45.102 tors. eta vs tors. theta energy: -93.410 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -991.137023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.137023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.674776 (E_RNA) where: Base-Base interactions energy: -687.813 where: short stacking energy: -302.891 Base-Backbone interact. energy: -0.327 local terms energy: -303.535027 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -63.323 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -89.873 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -918.479467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.479467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.836304 (E_RNA) where: Base-Base interactions energy: -637.804 where: short stacking energy: -302.645 Base-Backbone interact. energy: 0.564 local terms energy: -282.596581 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -83.439 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -915.329049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.329049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.233219 (E_RNA) where: Base-Base interactions energy: -624.879 where: short stacking energy: -273.693 Base-Backbone interact. energy: 0.044 local terms energy: -291.397578 where: bonds (distance) C4'-P energy: -65.020 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -80.698 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -854.942730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.942730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.835584 (E_RNA) where: Base-Base interactions energy: -597.462 where: short stacking energy: -269.822 Base-Backbone interact. energy: 0.452 local terms energy: -259.825850 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -66.872 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1135.554141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.554141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.789519 (E_RNA) where: Base-Base interactions energy: -776.541 where: short stacking energy: -346.065 Base-Backbone interact. energy: -1.767 local terms energy: -357.481114 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -67.788 flat angles C4'-P-C4' energy: -76.227 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -99.700 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1133.842631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.842631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.845420 (E_RNA) where: Base-Base interactions energy: -778.554 where: short stacking energy: -367.661 Base-Backbone interact. energy: -0.074 local terms energy: -356.216864 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -75.293 flat angles P-C4'-P energy: -52.665 tors. eta vs tors. theta energy: -107.271 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1077.453840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.453840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.194967 (E_RNA) where: Base-Base interactions energy: -740.180 where: short stacking energy: -346.414 Base-Backbone interact. energy: -0.860 local terms energy: -337.155131 where: bonds (distance) C4'-P energy: -61.351 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -66.739 flat angles P-C4'-P energy: -51.492 tors. eta vs tors. theta energy: -98.973 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1071.931156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.931156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.204274 (E_RNA) where: Base-Base interactions energy: -736.578 where: short stacking energy: -348.861 Base-Backbone interact. energy: -0.178 local terms energy: -335.448304 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -69.877 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -103.448 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1067.401962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.401962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.292928 (E_RNA) where: Base-Base interactions energy: -748.875 where: short stacking energy: -352.817 Base-Backbone interact. energy: 0.489 local terms energy: -319.907369 where: bonds (distance) C4'-P energy: -67.936 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -96.232 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: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -973.898130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.898130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.563179 (E_RNA) where: Base-Base interactions energy: -670.234 where: short stacking energy: -289.820 Base-Backbone interact. energy: -1.046 local terms energy: -303.284098 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -62.972 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -79.178 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -965.782552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.782552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.927468 (E_RNA) where: Base-Base interactions energy: -667.350 where: short stacking energy: -297.199 Base-Backbone interact. energy: 0.133 local terms energy: -298.710876 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -80.960 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -929.665477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.665477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.463517 (E_RNA) where: Base-Base interactions energy: -647.012 where: short stacking energy: -281.478 Base-Backbone interact. energy: -1.632 local terms energy: -281.820277 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -66.925 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -79.455 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -900.032371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.032371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.587391 (E_RNA) where: Base-Base interactions energy: -629.043 where: short stacking energy: -267.988 Base-Backbone interact. energy: -0.834 local terms energy: -270.710896 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -68.514 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -801.202179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.202179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.233735 (E_RNA) where: Base-Base interactions energy: -544.573 where: short stacking energy: -226.157 Base-Backbone interact. energy: -0.381 local terms energy: -259.279252 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -62.027 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1142.953691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.953691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.115421 (E_RNA) where: Base-Base interactions energy: -780.484 where: short stacking energy: -356.105 Base-Backbone interact. energy: 1.003 local terms energy: -363.634833 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -63.580 flat angles C4'-P-C4' energy: -76.122 flat angles P-C4'-P energy: -55.879 tors. eta vs tors. theta energy: -102.851 Dist. restrs. and SS energy: 0.162 (S_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: 276 Temperature: 0.950000 Total energy: -1134.780203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.780203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.326544 (E_RNA) where: Base-Base interactions energy: -773.833 where: short stacking energy: -379.672 Base-Backbone interact. energy: -0.783 local terms energy: -360.710043 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -69.550 flat angles C4'-P-C4' energy: -72.932 flat angles P-C4'-P energy: -52.801 tors. eta vs tors. theta energy: -103.496 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1091.799893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.799893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.236085 (E_RNA) where: Base-Base interactions energy: -732.370 where: short stacking energy: -338.810 Base-Backbone interact. energy: -0.267 local terms energy: -359.599031 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -67.124 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -56.140 tors. eta vs tors. theta energy: -101.850 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1084.358100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.358100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.947983 (E_RNA) where: Base-Base interactions energy: -737.897 where: short stacking energy: -346.257 Base-Backbone interact. energy: -0.719 local terms energy: -346.331937 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -75.216 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -103.853 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1040.605993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.605993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.256764 (E_RNA) where: Base-Base interactions energy: -712.988 where: short stacking energy: -331.635 Base-Backbone interact. energy: -0.592 local terms energy: -327.677604 where: bonds (distance) C4'-P energy: -69.289 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -68.239 flat angles P-C4'-P energy: -46.058 tors. eta vs tors. theta energy: -95.458 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -971.065480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.065480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.470424 (E_RNA) where: Base-Base interactions energy: -661.682 where: short stacking energy: -295.010 Base-Backbone interact. energy: -0.313 local terms energy: -310.475463 where: bonds (distance) C4'-P energy: -59.409 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -43.547 tors. eta vs tors. theta energy: -90.991 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -984.437541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.437541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.034720 (E_RNA) where: Base-Base interactions energy: -686.338 where: short stacking energy: -307.283 Base-Backbone interact. energy: -0.498 local terms energy: -298.199104 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -85.978 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -899.935845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.935845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.526895 (E_RNA) where: Base-Base interactions energy: -605.777 where: short stacking energy: -275.162 Base-Backbone interact. energy: -0.790 local terms energy: -293.959741 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -75.057 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -875.772674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.772674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.099339 (E_RNA) where: Base-Base interactions energy: -601.747 where: short stacking energy: -272.387 Base-Backbone interact. energy: -0.966 local terms energy: -274.386160 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -73.810 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -777.944895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.944895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.445431 (E_RNA) where: Base-Base interactions energy: -521.767 where: short stacking energy: -211.002 Base-Backbone interact. energy: 1.411 local terms energy: -266.089384 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -66.173 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -55.098 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1156.049256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.049256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.659160 (E_RNA) where: Base-Base interactions energy: -786.287 where: short stacking energy: -349.575 Base-Backbone interact. energy: -0.606 local terms energy: -369.765706 where: bonds (distance) C4'-P energy: -71.668 bonds (distance) P-C4' energy: -74.441 flat angles C4'-P-C4' energy: -75.121 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -99.799 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1136.836919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.836919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.010407 (E_RNA) where: Base-Base interactions energy: -775.444 where: short stacking energy: -362.898 Base-Backbone interact. energy: -0.845 local terms energy: -360.721286 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -77.310 flat angles P-C4'-P energy: -50.884 tors. eta vs tors. theta energy: -111.549 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1079.730158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.730158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.154154 (E_RNA) where: Base-Base interactions energy: -725.191 where: short stacking energy: -336.999 Base-Backbone interact. energy: -0.536 local terms energy: -354.427183 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -73.035 flat angles C4'-P-C4' energy: -78.290 flat angles P-C4'-P energy: -52.194 tors. eta vs tors. theta energy: -99.820 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1074.345749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.345749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.270762 (E_RNA) where: Base-Base interactions energy: -726.121 where: short stacking energy: -340.906 Base-Backbone interact. energy: -0.415 local terms energy: -348.735109 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -68.070 flat angles C4'-P-C4' energy: -75.359 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -103.561 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1038.103416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.103416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.686060 (E_RNA) where: Base-Base interactions energy: -723.300 where: short stacking energy: -343.147 Base-Backbone interact. energy: -0.458 local terms energy: -314.928160 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -49.712 tors. eta vs tors. theta energy: -100.316 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -995.452689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.452689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.200469 (E_RNA) where: Base-Base interactions energy: -677.162 where: short stacking energy: -300.268 Base-Backbone interact. energy: -0.120 local terms energy: -318.917739 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -90.267 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -968.984476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.984476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.459775 (E_RNA) where: Base-Base interactions energy: -668.685 where: short stacking energy: -288.465 Base-Backbone interact. energy: 5.128 local terms energy: -305.902780 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -72.846 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -903.387395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.387395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.356890 (E_RNA) where: Base-Base interactions energy: -622.383 where: short stacking energy: -275.850 Base-Backbone interact. energy: -0.154 local terms energy: -281.820283 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -898.040448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.040448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.919154 (E_RNA) where: Base-Base interactions energy: -616.484 where: short stacking energy: -263.092 Base-Backbone interact. energy: -0.558 local terms energy: -281.877600 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -71.704 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -75.050 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: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -806.172767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.172767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.899110 (E_RNA) where: Base-Base interactions energy: -554.062 where: short stacking energy: -236.512 Base-Backbone interact. energy: 0.440 local terms energy: -257.276690 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1147.341998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.341998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.595616 (E_RNA) where: Base-Base interactions energy: -785.966 where: short stacking energy: -367.535 Base-Backbone interact. energy: -0.838 local terms energy: -360.791250 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -102.837 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1144.187735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.187735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.499821 (E_RNA) where: Base-Base interactions energy: -777.560 where: short stacking energy: -362.199 Base-Backbone interact. energy: -0.354 local terms energy: -366.585870 where: bonds (distance) C4'-P energy: -70.735 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -76.314 flat angles P-C4'-P energy: -47.039 tors. eta vs tors. theta energy: -104.333 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1090.325003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.325003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.682183 (E_RNA) where: Base-Base interactions energy: -729.987 where: short stacking energy: -344.849 Base-Backbone interact. energy: -0.406 local terms energy: -360.289371 where: bonds (distance) C4'-P energy: -56.878 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -71.584 flat angles P-C4'-P energy: -57.813 tors. eta vs tors. theta energy: -106.661 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1048.766307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.766307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.227407 (E_RNA) where: Base-Base interactions energy: -728.861 where: short stacking energy: -343.990 Base-Backbone interact. energy: -0.975 local terms energy: -319.391301 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -97.434 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1026.023203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.023203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.537038 (E_RNA) where: Base-Base interactions energy: -699.741 where: short stacking energy: -317.740 Base-Backbone interact. energy: -0.606 local terms energy: -326.189620 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -68.395 flat angles P-C4'-P energy: -49.244 tors. eta vs tors. theta energy: -88.899 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1015.365259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.365259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.022824 (E_RNA) where: Base-Base interactions energy: -703.739 where: short stacking energy: -335.169 Base-Backbone interact. energy: -0.295 local terms energy: -311.988803 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -71.428 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -105.559 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -960.828651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.828651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.967252 (E_RNA) where: Base-Base interactions energy: -657.018 where: short stacking energy: -281.709 Base-Backbone interact. energy: 0.655 local terms energy: -305.604942 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -74.332 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -82.159 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -960.713608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.713608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.379716 (E_RNA) where: Base-Base interactions energy: -672.168 where: short stacking energy: -295.012 Base-Backbone interact. energy: -0.558 local terms energy: -288.653578 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -88.151 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -868.851772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.851772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.244545 (E_RNA) where: Base-Base interactions energy: -604.700 where: short stacking energy: -259.748 Base-Backbone interact. energy: -1.263 local terms energy: -263.281100 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -806.561133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.561133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.414865 (E_RNA) where: Base-Base interactions energy: -549.393 where: short stacking energy: -231.552 Base-Backbone interact. energy: -0.232 local terms energy: -258.790462 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -60.807 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1134.639583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.639583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.134363 (E_RNA) where: Base-Base interactions energy: -783.758 where: short stacking energy: -360.249 Base-Backbone interact. energy: 1.098 local terms energy: -352.474542 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -65.267 flat angles C4'-P-C4' energy: -77.102 flat angles P-C4'-P energy: -46.064 tors. eta vs tors. theta energy: -104.182 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1104.311623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.311623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.602518 (E_RNA) where: Base-Base interactions energy: -751.351 where: short stacking energy: -345.204 Base-Backbone interact. energy: 0.465 local terms energy: -353.716829 where: bonds (distance) C4'-P energy: -66.363 bonds (distance) P-C4' energy: -67.279 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -54.766 tors. eta vs tors. theta energy: -100.568 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1129.791099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.791099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.036955 (E_RNA) where: Base-Base interactions energy: -780.835 where: short stacking energy: -366.424 Base-Backbone interact. energy: -0.860 local terms energy: -348.342252 where: bonds (distance) C4'-P energy: -60.205 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -71.588 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -112.138 Dist. restrs. and SS energy: 0.246 (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: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1058.357612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.357612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.626557 (E_RNA) where: Base-Base interactions energy: -732.714 where: short stacking energy: -327.552 Base-Backbone interact. energy: -0.241 local terms energy: -325.671239 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -68.942 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -98.900 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -990.401804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.401804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.963988 (E_RNA) where: Base-Base interactions energy: -682.889 where: short stacking energy: -292.972 Base-Backbone interact. energy: -1.703 local terms energy: -306.372530 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -82.317 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -977.458493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.458493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.277954 (E_RNA) where: Base-Base interactions energy: -662.815 where: short stacking energy: -294.350 Base-Backbone interact. energy: -0.123 local terms energy: -316.340352 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -58.427 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -84.720 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: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -952.865218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.865218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.075198 (E_RNA) where: Base-Base interactions energy: -649.184 where: short stacking energy: -287.989 Base-Backbone interact. energy: 0.806 local terms energy: -305.697976 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -73.468 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -75.412 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -925.599294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.599294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.400760 (E_RNA) where: Base-Base interactions energy: -631.212 where: short stacking energy: -269.762 Base-Backbone interact. energy: -0.813 local terms energy: -294.375814 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -84.390 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -895.778214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.778214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.572578 (E_RNA) where: Base-Base interactions energy: -606.907 where: short stacking energy: -269.328 Base-Backbone interact. energy: 0.227 local terms energy: -289.893020 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -75.273 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -839.435174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.435174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.729782 (E_RNA) where: Base-Base interactions energy: -586.284 where: short stacking energy: -246.680 Base-Backbone interact. energy: -1.171 local terms energy: -252.275004 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1129.461346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.461346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.001863 (E_RNA) where: Base-Base interactions energy: -765.557 where: short stacking energy: -351.505 Base-Backbone interact. energy: -1.141 local terms energy: -363.303945 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -67.741 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -100.484 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1096.676549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.676549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.918359 (E_RNA) where: Base-Base interactions energy: -755.484 where: short stacking energy: -355.891 Base-Backbone interact. energy: -0.138 local terms energy: -341.295843 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -64.972 flat angles C4'-P-C4' energy: -74.051 flat angles P-C4'-P energy: -49.571 tors. eta vs tors. theta energy: -98.007 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1120.850017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.850017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.243722 (E_RNA) where: Base-Base interactions energy: -779.956 where: short stacking energy: -362.621 Base-Backbone interact. energy: -0.632 local terms energy: -340.656346 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -74.410 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -104.914 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1055.031634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.031634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.352417 (E_RNA) where: Base-Base interactions energy: -722.126 where: short stacking energy: -327.106 Base-Backbone interact. energy: -1.597 local terms energy: -331.629410 where: bonds (distance) C4'-P energy: -56.067 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -47.613 tors. eta vs tors. theta energy: -99.268 Dist. restrs. and SS energy: 0.321 (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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -993.340725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.340725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.819970 (E_RNA) where: Base-Base interactions energy: -686.335 where: short stacking energy: -300.222 Base-Backbone interact. energy: -0.076 local terms energy: -307.408506 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -88.439 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -977.317875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.317875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.851758 (E_RNA) where: Base-Base interactions energy: -659.373 where: short stacking energy: -299.518 Base-Backbone interact. energy: -0.488 local terms energy: -317.990918 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -87.955 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -959.235228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.235228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.227369 (E_RNA) where: Base-Base interactions energy: -657.513 where: short stacking energy: -296.394 Base-Backbone interact. energy: -0.161 local terms energy: -302.553858 where: bonds (distance) C4'-P energy: -59.574 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -64.178 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -88.113 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -914.847903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.847903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.103299 (E_RNA) where: Base-Base interactions energy: -629.615 where: short stacking energy: -273.873 Base-Backbone interact. energy: 0.304 local terms energy: -286.792148 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -63.905 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -74.618 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -882.073304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.073304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.579434 (E_RNA) where: Base-Base interactions energy: -628.743 where: short stacking energy: -261.224 Base-Backbone interact. energy: 0.552 local terms energy: -254.388739 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -859.029435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.029435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.206458 (E_RNA) where: Base-Base interactions energy: -579.277 where: short stacking energy: -256.464 Base-Backbone interact. energy: -0.705 local terms energy: -280.225095 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1126.102967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.102967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.674658 (E_RNA) where: Base-Base interactions energy: -770.428 where: short stacking energy: -338.924 Base-Backbone interact. energy: -1.293 local terms energy: -354.953841 where: bonds (distance) C4'-P energy: -73.104 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -75.366 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -98.307 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1126.405742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.405742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.998853 (E_RNA) where: Base-Base interactions energy: -772.537 where: short stacking energy: -358.908 Base-Backbone interact. energy: -0.193 local terms energy: -354.268748 where: bonds (distance) C4'-P energy: -59.316 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -77.502 flat angles P-C4'-P energy: -53.487 tors. eta vs tors. theta energy: -107.641 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1070.471940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.471940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.869245 (E_RNA) where: Base-Base interactions energy: -732.472 where: short stacking energy: -351.914 Base-Backbone interact. energy: -1.149 local terms energy: -337.247683 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -71.433 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -98.072 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1059.249173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.249173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.963790 (E_RNA) where: Base-Base interactions energy: -707.340 where: short stacking energy: -326.188 Base-Backbone interact. energy: 1.826 local terms energy: -354.449454 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -74.053 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -57.744 tors. eta vs tors. theta energy: -99.180 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1025.610992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.610992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.073085 (E_RNA) where: Base-Base interactions energy: -707.521 where: short stacking energy: -334.531 Base-Backbone interact. energy: -0.403 local terms energy: -318.149955 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -93.369 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -980.020248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.020248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.158512 (E_RNA) where: Base-Base interactions energy: -670.222 where: short stacking energy: -298.569 Base-Backbone interact. energy: -0.206 local terms energy: -310.730565 where: bonds (distance) C4'-P energy: -60.443 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -87.966 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -906.666173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.666173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.920351 (E_RNA) where: Base-Base interactions energy: -627.613 where: short stacking energy: -275.833 Base-Backbone interact. energy: 1.949 local terms energy: -282.256805 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -78.464 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: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -891.123839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.123839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.056989 (E_RNA) where: Base-Base interactions energy: -602.828 where: short stacking energy: -260.066 Base-Backbone interact. energy: -1.745 local terms energy: -287.483823 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -63.841 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -76.082 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -904.520011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.520011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.080168 (E_RNA) where: Base-Base interactions energy: -622.098 where: short stacking energy: -283.985 Base-Backbone interact. energy: -0.732 local terms energy: -282.250775 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -70.415 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -78.374 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -853.617377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.617377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.100949 (E_RNA) where: Base-Base interactions energy: -600.071 where: short stacking energy: -263.566 Base-Backbone interact. energy: 0.530 local terms energy: -255.560666 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -63.681 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1142.274413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.274413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.966232 (E_RNA) where: Base-Base interactions energy: -775.923 where: short stacking energy: -360.571 Base-Backbone interact. energy: -0.194 local terms energy: -366.849077 where: bonds (distance) C4'-P energy: -65.110 bonds (distance) P-C4' energy: -68.049 flat angles C4'-P-C4' energy: -75.387 flat angles P-C4'-P energy: -52.662 tors. eta vs tors. theta energy: -105.642 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: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1118.582493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.582493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.802174 (E_RNA) where: Base-Base interactions energy: -772.185 where: short stacking energy: -346.913 Base-Backbone interact. energy: -0.446 local terms energy: -346.171276 where: bonds (distance) C4'-P energy: -69.357 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -70.089 flat angles P-C4'-P energy: -50.062 tors. eta vs tors. theta energy: -97.465 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1074.898422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.898422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.384678 (E_RNA) where: Base-Base interactions energy: -727.101 where: short stacking energy: -345.033 Base-Backbone interact. energy: -0.297 local terms energy: -347.986429 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -65.166 flat angles C4'-P-C4' energy: -72.464 flat angles P-C4'-P energy: -49.835 tors. eta vs tors. theta energy: -95.575 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1038.517921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.517921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.716086 (E_RNA) where: Base-Base interactions energy: -722.101 where: short stacking energy: -337.390 Base-Backbone interact. energy: -1.007 local terms energy: -315.608025 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -97.454 Dist. restrs. and SS energy: 0.198 (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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1013.267209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.267209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.350520 (E_RNA) where: Base-Base interactions energy: -705.362 where: short stacking energy: -318.143 Base-Backbone interact. energy: -0.426 local terms energy: -308.561727 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -87.875 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1029.209708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.209708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.569220 (E_RNA) where: Base-Base interactions energy: -710.365 where: short stacking energy: -327.717 Base-Backbone interact. energy: 1.044 local terms energy: -320.248563 where: bonds (distance) C4'-P energy: -59.373 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -69.515 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -91.271 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -932.980597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.980597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.105873 (E_RNA) where: Base-Base interactions energy: -625.015 where: short stacking energy: -283.086 Base-Backbone interact. energy: 2.193 local terms energy: -311.284039 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -891.203038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.203038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.874095 (E_RNA) where: Base-Base interactions energy: -612.581 where: short stacking energy: -274.257 Base-Backbone interact. energy: 0.502 local terms energy: -279.795662 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -66.437 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -77.228 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -902.106902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.106902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.673424 (E_RNA) where: Base-Base interactions energy: -628.656 where: short stacking energy: -269.796 Base-Backbone interact. energy: 1.345 local terms energy: -275.363062 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -77.929 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -828.428669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.428669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.230699 (E_RNA) where: Base-Base interactions energy: -570.600 where: short stacking energy: -243.120 Base-Backbone interact. energy: -0.245 local terms energy: -258.385722 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1153.204341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.204341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.538601 (E_RNA) where: Base-Base interactions energy: -787.079 where: short stacking energy: -362.717 Base-Backbone interact. energy: -0.332 local terms energy: -366.127473 where: bonds (distance) C4'-P energy: -60.829 bonds (distance) P-C4' energy: -73.833 flat angles C4'-P-C4' energy: -73.617 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -105.403 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. 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: -1106.995245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.995245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.666437 (E_RNA) where: Base-Base interactions energy: -761.008 where: short stacking energy: -343.970 Base-Backbone interact. energy: 0.693 local terms energy: -347.351129 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -73.901 flat angles P-C4'-P energy: -51.648 tors. eta vs tors. theta energy: -101.547 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1080.327451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.327451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.919933 (E_RNA) where: Base-Base interactions energy: -732.710 where: short stacking energy: -338.139 Base-Backbone interact. energy: -0.969 local terms energy: -347.241681 where: bonds (distance) C4'-P energy: -60.979 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -69.993 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -101.498 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1070.696186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.696186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.033211 (E_RNA) where: Base-Base interactions energy: -734.341 where: short stacking energy: -355.042 Base-Backbone interact. energy: -0.038 local terms energy: -336.653714 where: bonds (distance) C4'-P energy: -58.967 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -69.381 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -101.670 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -994.926838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.926838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.873754 (E_RNA) where: Base-Base interactions energy: -685.897 where: short stacking energy: -321.204 Base-Backbone interact. energy: -0.660 local terms energy: -309.316218 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -86.829 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1015.635464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.635464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.754169 (E_RNA) where: Base-Base interactions energy: -704.515 where: short stacking energy: -326.799 Base-Backbone interact. energy: 2.629 local terms energy: -314.867712 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -51.505 tors. eta vs tors. theta energy: -95.408 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: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -939.722330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.722330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.033195 (E_RNA) where: Base-Base interactions energy: -636.313 where: short stacking energy: -278.484 Base-Backbone interact. energy: -2.084 local terms energy: -301.636415 where: bonds (distance) C4'-P energy: -59.444 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -905.603794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.603794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.798612 (E_RNA) where: Base-Base interactions energy: -639.865 where: short stacking energy: -267.858 Base-Backbone interact. energy: 4.240 local terms energy: -270.173549 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -888.830772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.830772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.028584 (E_RNA) where: Base-Base interactions energy: -606.765 where: short stacking energy: -263.907 Base-Backbone interact. energy: 0.526 local terms energy: -284.790098 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -72.536 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: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -867.136303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.136303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.661583 (E_RNA) where: Base-Base interactions energy: -602.886 where: short stacking energy: -274.131 Base-Backbone interact. energy: 2.589 local terms energy: -267.364234 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -68.444 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1136.795087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.795087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.071621 (E_RNA) where: Base-Base interactions energy: -783.361 where: short stacking energy: -346.131 Base-Backbone interact. energy: 0.115 local terms energy: -353.824884 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -75.509 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -101.333 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1119.891423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.891423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.225242 (E_RNA) where: Base-Base interactions energy: -772.290 where: short stacking energy: -349.662 Base-Backbone interact. energy: 1.829 local terms energy: -349.763404 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -75.866 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -97.394 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1071.312892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.312892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.888920 (E_RNA) where: Base-Base interactions energy: -729.353 where: short stacking energy: -338.601 Base-Backbone interact. energy: -0.307 local terms energy: -342.229039 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -73.492 flat angles P-C4'-P energy: -54.487 tors. eta vs tors. theta energy: -94.614 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1069.766300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.766300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.035647 (E_RNA) where: Base-Base interactions energy: -729.089 where: short stacking energy: -322.810 Base-Backbone interact. energy: -0.541 local terms energy: -340.405066 where: bonds (distance) C4'-P energy: -62.932 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -67.640 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -101.837 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1029.967693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.967693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.050034 (E_RNA) where: Base-Base interactions energy: -708.459 where: short stacking energy: -309.950 Base-Backbone interact. energy: -2.502 local terms energy: -319.088408 where: bonds (distance) C4'-P energy: -62.090 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -67.644 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -89.016 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -961.685683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.685683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.494994 (E_RNA) where: Base-Base interactions energy: -651.333 where: short stacking energy: -292.054 Base-Backbone interact. energy: 0.002 local terms energy: -311.164581 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -64.905 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -91.644 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -913.233868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.233868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.032714 (E_RNA) where: Base-Base interactions energy: -631.139 where: short stacking energy: -284.433 Base-Backbone interact. energy: -1.055 local terms energy: -281.838766 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -75.328 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -921.849534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.849534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.032815 (E_RNA) where: Base-Base interactions energy: -621.324 where: short stacking energy: -278.504 Base-Backbone interact. energy: -0.691 local terms energy: -301.017932 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -64.627 flat angles C4'-P-C4' energy: -68.011 flat angles P-C4'-P energy: -46.865 tors. eta vs tors. theta energy: -78.307 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -900.484098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.484098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.926360 (E_RNA) where: Base-Base interactions energy: -618.063 where: short stacking energy: -260.621 Base-Backbone interact. energy: 3.435 local terms energy: -286.298891 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -71.578 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -838.900929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.900929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.052573 (E_RNA) where: Base-Base interactions energy: -577.003 where: short stacking energy: -237.576 Base-Backbone interact. energy: -0.489 local terms energy: -263.559893 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1150.659133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.659133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.936501 (E_RNA) where: Base-Base interactions energy: -791.051 where: short stacking energy: -361.914 Base-Backbone interact. energy: -0.393 local terms energy: -359.492653 where: bonds (distance) C4'-P energy: -65.942 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -76.863 flat angles P-C4'-P energy: -52.733 tors. eta vs tors. theta energy: -103.394 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1117.088903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.088903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.489624 (E_RNA) where: Base-Base interactions energy: -765.659 where: short stacking energy: -350.309 Base-Backbone interact. energy: 0.519 local terms energy: -352.349838 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -65.074 flat angles C4'-P-C4' energy: -72.333 flat angles P-C4'-P energy: -57.040 tors. eta vs tors. theta energy: -98.578 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1083.569485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.569485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.408047 (E_RNA) where: Base-Base interactions energy: -740.555 where: short stacking energy: -322.422 Base-Backbone interact. energy: -0.714 local terms energy: -343.139323 where: bonds (distance) C4'-P energy: -60.095 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -76.672 flat angles P-C4'-P energy: -50.305 tors. eta vs tors. theta energy: -94.465 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1068.453561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.453561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.763544 (E_RNA) where: Base-Base interactions energy: -729.339 where: short stacking energy: -332.854 Base-Backbone interact. energy: -0.514 local terms energy: -338.910013 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -73.065 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -98.555 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1015.324401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.324401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.126116 (E_RNA) where: Base-Base interactions energy: -700.191 where: short stacking energy: -315.855 Base-Backbone interact. energy: -0.615 local terms energy: -315.320552 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -68.131 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -86.992 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -963.393652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.393652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.675767 (E_RNA) where: Base-Base interactions energy: -681.244 where: short stacking energy: -291.129 Base-Backbone interact. energy: 0.018 local terms energy: -282.450457 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -69.454 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -73.638 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -949.415104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.415104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.542143 (E_RNA) where: Base-Base interactions energy: -641.901 where: short stacking energy: -288.724 Base-Backbone interact. energy: -1.147 local terms energy: -307.493826 where: bonds (distance) C4'-P energy: -59.196 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -65.418 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -93.665 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -912.238696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.238696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.318796 (E_RNA) where: Base-Base interactions energy: -630.213 where: short stacking energy: -280.435 Base-Backbone interact. energy: -1.215 local terms energy: -281.889977 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -69.526 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: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -890.689131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.689131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.580151 (E_RNA) where: Base-Base interactions energy: -604.870 where: short stacking energy: -278.245 Base-Backbone interact. energy: 4.626 local terms energy: -293.336134 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -79.316 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -857.056518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.056518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.908434 (E_RNA) where: Base-Base interactions energy: -609.647 where: short stacking energy: -259.007 Base-Backbone interact. energy: 0.323 local terms energy: -248.583697 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -59.737 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1154.925651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.925651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.153469 (E_RNA) where: Base-Base interactions energy: -786.172 where: short stacking energy: -363.493 Base-Backbone interact. energy: -0.267 local terms energy: -368.713680 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -66.899 flat angles C4'-P-C4' energy: -71.566 flat angles P-C4'-P energy: -58.284 tors. eta vs tors. theta energy: -109.816 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1132.579145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.579145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.756611 (E_RNA) where: Base-Base interactions energy: -777.595 where: short stacking energy: -351.529 Base-Backbone interact. energy: -0.199 local terms energy: -354.962454 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -75.516 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -105.529 Dist. restrs. and SS energy: 0.177 (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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1102.191843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.191843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.865557 (E_RNA) where: Base-Base interactions energy: -756.696 where: short stacking energy: -335.798 Base-Backbone interact. energy: 1.189 local terms energy: -347.358099 where: bonds (distance) C4'-P energy: -62.813 bonds (distance) P-C4' energy: -65.756 flat angles C4'-P-C4' energy: -70.707 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -102.501 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1063.050031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.050031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.370622 (E_RNA) where: Base-Base interactions energy: -722.650 where: short stacking energy: -325.648 Base-Backbone interact. energy: -0.226 local terms energy: -340.494686 where: bonds (distance) C4'-P energy: -63.757 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -69.078 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -93.119 Dist. restrs. and SS energy: 0.321 (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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1032.130356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.130356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.631839 (E_RNA) where: Base-Base interactions energy: -697.744 where: short stacking energy: -331.200 Base-Backbone interact. energy: 0.041 local terms energy: -334.928717 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -67.350 flat angles C4'-P-C4' energy: -76.414 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -98.380 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1003.016364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.016364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.825413 (E_RNA) where: Base-Base interactions energy: -691.059 where: short stacking energy: -296.940 Base-Backbone interact. energy: -2.422 local terms energy: -310.344694 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -87.302 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -962.345351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.345351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.595889 (E_RNA) where: Base-Base interactions energy: -652.948 where: short stacking energy: -287.317 Base-Backbone interact. energy: -0.714 local terms energy: -308.933439 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -66.663 flat angles C4'-P-C4' energy: -65.946 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -85.845 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -928.783652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.783652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.198007 (E_RNA) where: Base-Base interactions energy: -628.332 where: short stacking energy: -270.060 Base-Backbone interact. energy: -1.473 local terms energy: -301.393591 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -66.688 flat angles P-C4'-P energy: -49.184 tors. eta vs tors. theta energy: -79.758 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -886.579891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.579891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.926662 (E_RNA) where: Base-Base interactions energy: -616.744 where: short stacking energy: -265.032 Base-Backbone interact. energy: -0.142 local terms energy: -270.040862 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -67.639 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -71.570 Dist. restrs. and SS energy: 0.347 (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: 286 Temperature: 1.350000 Total energy: -852.369499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.369499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.449870 (E_RNA) where: Base-Base interactions energy: -575.052 where: short stacking energy: -260.376 Base-Backbone interact. energy: -0.313 local terms energy: -280.085499 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1156.668259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.668259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.038855 (E_RNA) where: Base-Base interactions energy: -799.590 where: short stacking energy: -359.845 Base-Backbone interact. energy: -1.283 local terms energy: -356.166039 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -79.723 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -97.575 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1100.892076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.892076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.446602 (E_RNA) where: Base-Base interactions energy: -750.923 where: short stacking energy: -350.603 Base-Backbone interact. energy: -0.527 local terms energy: -349.996732 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -72.092 flat angles P-C4'-P energy: -53.730 tors. eta vs tors. theta energy: -102.313 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1100.375788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.375788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.789882 (E_RNA) where: Base-Base interactions energy: -759.906 where: short stacking energy: -341.636 Base-Backbone interact. energy: 0.423 local terms energy: -341.306880 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -63.697 flat angles C4'-P-C4' energy: -68.902 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -99.293 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1076.702909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.702909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.493928 (E_RNA) where: Base-Base interactions energy: -721.140 where: short stacking energy: -330.182 Base-Backbone interact. energy: -0.347 local terms energy: -356.007392 where: bonds (distance) C4'-P energy: -67.672 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -75.598 flat angles P-C4'-P energy: -53.829 tors. eta vs tors. theta energy: -98.889 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1028.401569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.401569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.363553 (E_RNA) where: Base-Base interactions energy: -699.764 where: short stacking energy: -316.667 Base-Backbone interact. energy: -0.445 local terms energy: -329.154379 where: bonds (distance) C4'-P energy: -60.366 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -71.080 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -86.529 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -964.734093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.734093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.272351 (E_RNA) where: Base-Base interactions energy: -681.047 where: short stacking energy: -305.570 Base-Backbone interact. energy: -0.336 local terms energy: -283.890182 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -84.298 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -949.788113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.788113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.496807 (E_RNA) where: Base-Base interactions energy: -655.292 where: short stacking energy: -296.866 Base-Backbone interact. energy: -0.430 local terms energy: -294.774587 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -83.355 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -932.559530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.559530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.184233 (E_RNA) where: Base-Base interactions energy: -643.048 where: short stacking energy: -279.810 Base-Backbone interact. energy: -0.511 local terms energy: -290.625159 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -66.339 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -75.497 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: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -883.819059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.819059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.829058 (E_RNA) where: Base-Base interactions energy: -604.914 where: short stacking energy: -261.079 Base-Backbone interact. energy: -1.197 local terms energy: -278.718340 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -862.539262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.539262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.300511 (E_RNA) where: Base-Base interactions energy: -596.658 where: short stacking energy: -253.751 Base-Backbone interact. energy: -0.213 local terms energy: -266.429933 where: bonds (distance) C4'-P energy: -58.336 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -64.171 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1141.508541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.508541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.736060 (E_RNA) where: Base-Base interactions energy: -792.702 where: short stacking energy: -359.662 Base-Backbone interact. energy: -1.330 local terms energy: -347.704170 where: bonds (distance) C4'-P energy: -67.270 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -67.479 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -103.477 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1126.805321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.805321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.074812 (E_RNA) where: Base-Base interactions energy: -783.300 where: short stacking energy: -359.499 Base-Backbone interact. energy: -0.152 local terms energy: -343.623094 where: bonds (distance) C4'-P energy: -67.306 bonds (distance) P-C4' energy: -59.630 flat angles C4'-P-C4' energy: -68.703 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -104.390 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1088.423093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.423093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.924786 (E_RNA) where: Base-Base interactions energy: -738.494 where: short stacking energy: -331.838 Base-Backbone interact. energy: -0.097 local terms energy: -350.333211 where: bonds (distance) C4'-P energy: -62.233 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -76.132 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -94.625 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1059.590825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.590825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.793885 (E_RNA) where: Base-Base interactions energy: -721.907 where: short stacking energy: -345.833 Base-Backbone interact. energy: -1.183 local terms energy: -336.704048 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -70.793 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -101.176 Dist. restrs. and SS energy: 0.203 (S_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: 288 Temperature: 1.100000 Total energy: -1067.294927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.294927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.810799 (E_RNA) where: Base-Base interactions energy: -735.869 where: short stacking energy: -333.752 Base-Backbone interact. energy: 1.456 local terms energy: -333.398025 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -51.410 tors. eta vs tors. theta energy: -97.563 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -968.135887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.135887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.124669 (E_RNA) where: Base-Base interactions energy: -655.168 where: short stacking energy: -294.826 Base-Backbone interact. energy: -0.483 local terms energy: -313.473071 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -68.616 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -88.125 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -971.879597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.879597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.785060 (E_RNA) where: Base-Base interactions energy: -668.321 where: short stacking energy: -295.133 Base-Backbone interact. energy: 0.226 local terms energy: -304.689975 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -84.406 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -923.151198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.151198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.434914 (E_RNA) where: Base-Base interactions energy: -654.060 where: short stacking energy: -296.404 Base-Backbone interact. energy: -0.079 local terms energy: -270.295747 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -79.752 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -892.284598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.284598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.850423 (E_RNA) where: Base-Base interactions energy: -605.202 where: short stacking energy: -265.637 Base-Backbone interact. energy: -0.345 local terms energy: -287.303483 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -64.937 flat angles C4'-P-C4' energy: -70.076 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -71.251 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -828.303540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.303540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.157456 (E_RNA) where: Base-Base interactions energy: -568.277 where: short stacking energy: -236.340 Base-Backbone interact. energy: -0.827 local terms energy: -262.053457 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -64.458 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -50.525 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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1168.672085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.672085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.074810 (E_RNA) where: Base-Base interactions energy: -806.928 where: short stacking energy: -369.461 Base-Backbone interact. energy: -0.517 local terms energy: -361.630274 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -65.233 flat angles C4'-P-C4' energy: -80.050 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -104.232 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1110.134712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.134712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.810016 (E_RNA) where: Base-Base interactions energy: -776.897 where: short stacking energy: -361.350 Base-Backbone interact. energy: -1.102 local terms energy: -332.811700 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -67.074 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -98.150 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1078.577060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.577060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.225618 (E_RNA) where: Base-Base interactions energy: -737.320 where: short stacking energy: -354.360 Base-Backbone interact. energy: 0.760 local terms energy: -342.665039 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -77.289 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -105.652 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1089.871767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.871767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.111500 (E_RNA) where: Base-Base interactions energy: -737.535 where: short stacking energy: -334.605 Base-Backbone interact. energy: -0.532 local terms energy: -352.044910 where: bonds (distance) C4'-P energy: -64.197 bonds (distance) P-C4' energy: -71.062 flat angles C4'-P-C4' energy: -72.403 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -106.203 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1043.428175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.428175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.085603 (E_RNA) where: Base-Base interactions energy: -712.523 where: short stacking energy: -312.793 Base-Backbone interact. energy: 1.727 local terms energy: -333.289957 where: bonds (distance) C4'-P energy: -71.583 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -69.502 flat angles P-C4'-P energy: -51.865 tors. eta vs tors. theta energy: -88.557 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -997.586400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.586400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.727720 (E_RNA) where: Base-Base interactions energy: -692.198 where: short stacking energy: -312.414 Base-Backbone interact. energy: 0.184 local terms energy: -305.713830 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -66.959 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -91.761 Dist. restrs. and SS energy: 0.141 (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: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -982.744331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.744331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.506742 (E_RNA) where: Base-Base interactions energy: -684.052 where: short stacking energy: -298.176 Base-Backbone interact. energy: 0.439 local terms energy: -299.893973 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -66.836 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -86.963 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -889.391064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.391064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.205271 (E_RNA) where: Base-Base interactions energy: -620.691 where: short stacking energy: -277.227 Base-Backbone interact. energy: 0.492 local terms energy: -270.006277 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -75.092 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -878.855505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.855505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.933453 (E_RNA) where: Base-Base interactions energy: -612.683 where: short stacking energy: -268.552 Base-Backbone interact. energy: 0.192 local terms energy: -267.442160 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -869.470061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.470061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.138609 (E_RNA) where: Base-Base interactions energy: -600.888 where: short stacking energy: -260.598 Base-Backbone interact. energy: -1.246 local terms energy: -268.004305 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -73.049 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1152.398125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.398125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.045997 (E_RNA) where: Base-Base interactions energy: -796.780 where: short stacking energy: -372.474 Base-Backbone interact. energy: -1.084 local terms energy: -355.182212 where: bonds (distance) C4'-P energy: -69.506 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -70.672 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -107.037 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1081.708767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.708767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.232637 (E_RNA) where: Base-Base interactions energy: -734.021 where: short stacking energy: -351.119 Base-Backbone interact. energy: -0.438 local terms energy: -347.773719 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -102.690 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1095.136318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.136318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.989149 (E_RNA) where: Base-Base interactions energy: -737.350 where: short stacking energy: -349.819 Base-Backbone interact. energy: -1.532 local terms energy: -357.106415 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -65.289 flat angles C4'-P-C4' energy: -76.640 flat angles P-C4'-P energy: -55.435 tors. eta vs tors. theta energy: -97.488 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1078.089889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.089889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.243672 (E_RNA) where: Base-Base interactions energy: -739.230 where: short stacking energy: -335.329 Base-Backbone interact. energy: -1.132 local terms energy: -337.881411 where: bonds (distance) C4'-P energy: -64.875 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -99.298 Dist. restrs. and SS energy: 0.154 (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: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1039.534510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.534510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.168070 (E_RNA) where: Base-Base interactions energy: -723.189 where: short stacking energy: -321.592 Base-Backbone interact. energy: -0.884 local terms energy: -316.095145 where: bonds (distance) C4'-P energy: -56.481 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -70.429 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -88.443 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1009.867514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.867514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.220093 (E_RNA) where: Base-Base interactions energy: -711.631 where: short stacking energy: -325.336 Base-Backbone interact. energy: -1.322 local terms energy: -297.266952 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -89.309 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -961.198592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.198592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.589579 (E_RNA) where: Base-Base interactions energy: -648.161 where: short stacking energy: -287.634 Base-Backbone interact. energy: -1.273 local terms energy: -312.154650 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -74.419 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -85.772 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -911.325600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.325600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.069025 (E_RNA) where: Base-Base interactions energy: -611.249 where: short stacking energy: -272.963 Base-Backbone interact. energy: -1.067 local terms energy: -299.752375 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -66.470 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -78.376 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -901.078219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.078219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.682989 (E_RNA) where: Base-Base interactions energy: -608.767 where: short stacking energy: -269.066 Base-Backbone interact. energy: -1.109 local terms energy: -291.807520 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -77.791 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -852.757111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.757111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.890484 (E_RNA) where: Base-Base interactions energy: -582.430 where: short stacking energy: -253.410 Base-Backbone interact. energy: 1.172 local terms energy: -272.632233 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -69.435 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1163.067886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.067886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.996906 (E_RNA) where: Base-Base interactions energy: -794.748 where: short stacking energy: -357.788 Base-Backbone interact. energy: -0.463 local terms energy: -368.785231 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -70.476 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -61.857 tors. eta vs tors. theta energy: -106.588 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1121.282376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.282376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.472921 (E_RNA) where: Base-Base interactions energy: -776.082 where: short stacking energy: -359.959 Base-Backbone interact. energy: -0.336 local terms energy: -345.054321 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -60.250 flat angles C4'-P-C4' energy: -69.120 flat angles P-C4'-P energy: -52.023 tors. eta vs tors. theta energy: -105.942 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1085.140352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.140352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.920132 (E_RNA) where: Base-Base interactions energy: -729.112 where: short stacking energy: -330.280 Base-Backbone interact. energy: -0.418 local terms energy: -356.389961 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -71.522 flat angles C4'-P-C4' energy: -70.311 flat angles P-C4'-P energy: -56.282 tors. eta vs tors. theta energy: -95.367 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1042.273809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.273809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.831146 (E_RNA) where: Base-Base interactions energy: -717.366 where: short stacking energy: -338.049 Base-Backbone interact. energy: -0.592 local terms energy: -324.873401 where: bonds (distance) C4'-P energy: -62.943 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -95.242 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1035.882018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.882018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.639743 (E_RNA) where: Base-Base interactions energy: -713.725 where: short stacking energy: -334.312 Base-Backbone interact. energy: -0.369 local terms energy: -322.544994 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -56.214 tors. eta vs tors. theta energy: -92.997 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -999.805993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.805993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.958830 (E_RNA) where: Base-Base interactions energy: -698.624 where: short stacking energy: -323.963 Base-Backbone interact. energy: -0.666 local terms energy: -301.668606 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -61.150 flat angles C4'-P-C4' energy: -64.390 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -86.916 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -933.519734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.519734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.044935 (E_RNA) where: Base-Base interactions energy: -648.089 where: short stacking energy: -278.020 Base-Backbone interact. energy: 4.395 local terms energy: -290.351196 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -79.328 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -919.935850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.935850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.262521 (E_RNA) where: Base-Base interactions energy: -623.028 where: short stacking energy: -272.678 Base-Backbone interact. energy: 0.130 local terms energy: -297.364164 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -77.064 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -916.271643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.271643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.679062 (E_RNA) where: Base-Base interactions energy: -627.668 where: short stacking energy: -281.019 Base-Backbone interact. energy: -0.588 local terms energy: -289.422758 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -79.240 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -830.337623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.337623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.293494 (E_RNA) where: Base-Base interactions energy: -571.923 where: short stacking energy: -247.185 Base-Backbone interact. energy: 0.367 local terms energy: -259.737004 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1179.442099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.442099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.582871 (E_RNA) where: Base-Base interactions energy: -815.487 where: short stacking energy: -375.366 Base-Backbone interact. energy: -0.799 local terms energy: -363.296930 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -64.692 flat angles C4'-P-C4' energy: -81.992 flat angles P-C4'-P energy: -59.436 tors. eta vs tors. theta energy: -106.780 Dist. restrs. and SS energy: 0.141 (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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1106.529471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.529471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.741532 (E_RNA) where: Base-Base interactions energy: -765.514 where: short stacking energy: -352.525 Base-Backbone interact. energy: -0.367 local terms energy: -340.860433 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -75.552 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -97.599 Dist. restrs. and SS energy: 0.212 (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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1095.055570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.055570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.964705 (E_RNA) where: Base-Base interactions energy: -763.905 where: short stacking energy: -374.670 Base-Backbone interact. energy: -1.017 local terms energy: -331.042872 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -47.048 tors. eta vs tors. theta energy: -110.001 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1043.027571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.027571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.923104 (E_RNA) where: Base-Base interactions energy: -724.368 where: short stacking energy: -332.106 Base-Backbone interact. energy: -1.064 local terms energy: -318.491008 where: bonds (distance) C4'-P energy: -61.500 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -88.958 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1024.810033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.810033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.371647 (E_RNA) where: Base-Base interactions energy: -692.786 where: short stacking energy: -330.671 Base-Backbone interact. energy: -0.759 local terms energy: -331.826943 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -68.951 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -100.360 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1004.056534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.056534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.847400 (E_RNA) where: Base-Base interactions energy: -698.324 where: short stacking energy: -322.823 Base-Backbone interact. energy: -1.151 local terms energy: -307.372298 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -91.788 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: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -918.747775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.747775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.699701 (E_RNA) where: Base-Base interactions energy: -632.164 where: short stacking energy: -284.689 Base-Backbone interact. energy: 0.213 local terms energy: -288.749331 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -79.046 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -961.439269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.439269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.019523 (E_RNA) where: Base-Base interactions energy: -680.370 where: short stacking energy: -321.533 Base-Backbone interact. energy: -0.241 local terms energy: -281.407824 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -85.625 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -877.830313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.830313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.515400 (E_RNA) where: Base-Base interactions energy: -613.219 where: short stacking energy: -272.706 Base-Backbone interact. energy: -0.702 local terms energy: -266.593654 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -838.255789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.255789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.939056 (E_RNA) where: Base-Base interactions energy: -580.828 where: short stacking energy: -246.230 Base-Backbone interact. energy: -1.092 local terms energy: -257.018364 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1167.093593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.093593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.488856 (E_RNA) where: Base-Base interactions energy: -810.525 where: short stacking energy: -382.289 Base-Backbone interact. energy: -0.174 local terms energy: -356.789622 where: bonds (distance) C4'-P energy: -66.881 bonds (distance) P-C4' energy: -63.888 flat angles C4'-P-C4' energy: -72.619 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -107.472 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1111.253317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.253317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.955235 (E_RNA) where: Base-Base interactions energy: -770.037 where: short stacking energy: -365.871 Base-Backbone interact. energy: -1.177 local terms energy: -340.740964 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -74.369 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -104.293 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1089.228145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.228145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.793896 (E_RNA) where: Base-Base interactions energy: -749.560 where: short stacking energy: -349.889 Base-Backbone interact. energy: 0.039 local terms energy: -340.273000 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -77.399 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -95.224 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1049.580146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.580146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.103554 (E_RNA) where: Base-Base interactions energy: -727.944 where: short stacking energy: -335.900 Base-Backbone interact. energy: -0.275 local terms energy: -321.884926 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -94.261 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1030.718907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.718907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.315990 (E_RNA) where: Base-Base interactions energy: -691.646 where: short stacking energy: -315.830 Base-Backbone interact. energy: -0.773 local terms energy: -338.897398 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -69.111 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -99.258 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1038.673206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.673206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.243277 (E_RNA) where: Base-Base interactions energy: -702.035 where: short stacking energy: -318.013 Base-Backbone interact. energy: -0.650 local terms energy: -336.558451 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -61.804 flat angles C4'-P-C4' energy: -70.296 flat angles P-C4'-P energy: -55.647 tors. eta vs tors. theta energy: -97.459 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -931.995885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.995885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.207371 (E_RNA) where: Base-Base interactions energy: -648.650 where: short stacking energy: -286.546 Base-Backbone interact. energy: -0.639 local terms energy: -282.918096 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -80.106 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -943.929194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.929194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.414121 (E_RNA) where: Base-Base interactions energy: -654.655 where: short stacking energy: -289.948 Base-Backbone interact. energy: 0.497 local terms energy: -290.255823 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -70.599 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -85.777 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -891.544515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.544515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.452722 (E_RNA) where: Base-Base interactions energy: -604.867 where: short stacking energy: -258.862 Base-Backbone interact. energy: -0.340 local terms energy: -287.245317 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -71.831 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -857.523822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.523822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.355284 (E_RNA) where: Base-Base interactions energy: -586.530 where: short stacking energy: -254.738 Base-Backbone interact. energy: -0.435 local terms energy: -271.391200 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -73.571 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: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1161.921078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.921078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.359081 (E_RNA) where: Base-Base interactions energy: -799.411 where: short stacking energy: -374.715 Base-Backbone interact. energy: -1.168 local terms energy: -361.779814 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -72.155 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -107.655 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1127.379922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.800386 (E_RNA) where: Base-Base interactions energy: -769.681 where: short stacking energy: -361.979 Base-Backbone interact. energy: 1.290 local terms energy: -359.409732 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -76.045 flat angles P-C4'-P energy: -50.997 tors. eta vs tors. theta energy: -108.485 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1081.692880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.692880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.195150 (E_RNA) where: Base-Base interactions energy: -734.865 where: short stacking energy: -333.684 Base-Backbone interact. energy: -0.883 local terms energy: -346.447281 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -65.567 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -52.202 tors. eta vs tors. theta energy: -90.528 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1049.568143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.568143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.115032 (E_RNA) where: Base-Base interactions energy: -721.790 where: short stacking energy: -346.932 Base-Backbone interact. energy: 0.017 local terms energy: -328.342605 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -50.877 tors. eta vs tors. theta energy: -100.938 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1023.905069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.905069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.445655 (E_RNA) where: Base-Base interactions energy: -703.819 where: short stacking energy: -321.439 Base-Backbone interact. energy: 1.280 local terms energy: -321.906171 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -68.308 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: -96.975 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -985.253517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.253517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.616921 (E_RNA) where: Base-Base interactions energy: -688.499 where: short stacking energy: -316.825 Base-Backbone interact. energy: -0.407 local terms energy: -296.710001 where: bonds (distance) C4'-P energy: -60.909 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -71.367 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -90.968 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -973.346065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.346065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.141533 (E_RNA) where: Base-Base interactions energy: -684.511 where: short stacking energy: -309.467 Base-Backbone interact. energy: -0.989 local terms energy: -289.640934 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -66.737 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -86.161 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -932.428687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.428687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.306137 (E_RNA) where: Base-Base interactions energy: -653.417 where: short stacking energy: -289.464 Base-Backbone interact. energy: -0.381 local terms energy: -279.508292 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -82.352 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -878.076041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.076041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.971079 (E_RNA) where: Base-Base interactions energy: -601.636 where: short stacking energy: -260.550 Base-Backbone interact. energy: 0.292 local terms energy: -277.626988 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -76.527 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -847.729707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.729707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.294830 (E_RNA) where: Base-Base interactions energy: -590.560 where: short stacking energy: -258.081 Base-Backbone interact. energy: 1.979 local terms energy: -260.714177 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1140.370391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.370391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.632162 (E_RNA) where: Base-Base interactions energy: -776.857 where: short stacking energy: -353.587 Base-Backbone interact. energy: -1.107 local terms energy: -362.667812 where: bonds (distance) C4'-P energy: -64.073 bonds (distance) P-C4' energy: -62.270 flat angles C4'-P-C4' energy: -75.678 flat angles P-C4'-P energy: -59.296 tors. eta vs tors. theta energy: -101.351 Dist. restrs. and SS energy: 0.262 (S_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: -1120.342690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.342690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.038480 (E_RNA) where: Base-Base interactions energy: -758.250 where: short stacking energy: -365.699 Base-Backbone interact. energy: -2.747 local terms energy: -360.040847 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -69.776 flat angles P-C4'-P energy: -55.683 tors. eta vs tors. theta energy: -107.242 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1069.973336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.973336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.578408 (E_RNA) where: Base-Base interactions energy: -739.368 where: short stacking energy: -335.363 Base-Backbone interact. energy: -0.635 local terms energy: -330.575059 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -69.343 flat angles P-C4'-P energy: -52.471 tors. eta vs tors. theta energy: -94.589 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1054.089679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.089679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.888718 (E_RNA) where: Base-Base interactions energy: -718.563 where: short stacking energy: -318.568 Base-Backbone interact. energy: -0.610 local terms energy: -335.715069 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -69.498 flat angles C4'-P-C4' energy: -68.127 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -95.008 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1022.931801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.931801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.233219 (E_RNA) where: Base-Base interactions energy: -711.027 where: short stacking energy: -318.766 Base-Backbone interact. energy: 0.529 local terms energy: -312.735192 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -67.710 flat angles P-C4'-P energy: -50.877 tors. eta vs tors. theta energy: -83.913 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -985.786187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.786187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.095719 (E_RNA) where: Base-Base interactions energy: -668.698 where: short stacking energy: -307.596 Base-Backbone interact. energy: -0.054 local terms energy: -317.343609 where: bonds (distance) C4'-P energy: -62.038 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -71.242 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -88.598 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -967.026047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.026047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.556983 (E_RNA) where: Base-Base interactions energy: -685.658 where: short stacking energy: -303.865 Base-Backbone interact. energy: 0.823 local terms energy: -282.722136 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -81.080 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -909.377935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.377935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.812620 (E_RNA) where: Base-Base interactions energy: -622.398 where: short stacking energy: -278.987 Base-Backbone interact. energy: 1.092 local terms energy: -289.506273 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -65.901 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -921.434007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.434007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.182985 (E_RNA) where: Base-Base interactions energy: -642.272 where: short stacking energy: -277.534 Base-Backbone interact. energy: -0.712 local terms energy: -279.199279 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -73.583 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -853.389160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.389160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.851053 (E_RNA) where: Base-Base interactions energy: -574.805 where: short stacking energy: -233.518 Base-Backbone interact. energy: 0.364 local terms energy: -280.409808 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -70.455 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1149.473921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.473921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.847450 (E_RNA) where: Base-Base interactions energy: -777.461 where: short stacking energy: -376.935 Base-Backbone interact. energy: -0.550 local terms energy: -371.836437 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -72.752 flat angles P-C4'-P energy: -62.714 tors. eta vs tors. theta energy: -109.787 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1142.625210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.625210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.974410 (E_RNA) where: Base-Base interactions energy: -784.939 where: short stacking energy: -362.228 Base-Backbone interact. energy: -0.822 local terms energy: -357.212803 where: bonds (distance) C4'-P energy: -66.780 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -51.768 tors. eta vs tors. theta energy: -99.656 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. 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: -1097.677788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.677788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.002301 (E_RNA) where: Base-Base interactions energy: -758.302 where: short stacking energy: -337.191 Base-Backbone interact. energy: -0.966 local terms energy: -338.733990 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -69.334 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -98.276 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1038.063026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.063026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.534894 (E_RNA) where: Base-Base interactions energy: -710.908 where: short stacking energy: -331.670 Base-Backbone interact. energy: 0.151 local terms energy: -327.777279 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -70.405 flat angles P-C4'-P energy: -49.076 tors. eta vs tors. theta energy: -90.482 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1048.717842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.717842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.244565 (E_RNA) where: Base-Base interactions energy: -719.167 where: short stacking energy: -323.811 Base-Backbone interact. energy: -1.248 local terms energy: -328.829726 where: bonds (distance) C4'-P energy: -71.070 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -67.912 flat angles P-C4'-P energy: -49.359 tors. eta vs tors. theta energy: -88.134 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1009.465762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.465762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.955058 (E_RNA) where: Base-Base interactions energy: -698.140 where: short stacking energy: -296.658 Base-Backbone interact. energy: -0.597 local terms energy: -311.218157 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -61.027 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -91.009 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -963.085097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.085097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.082720 (E_RNA) where: Base-Base interactions energy: -658.616 where: short stacking energy: -305.161 Base-Backbone interact. energy: -1.079 local terms energy: -304.387204 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -48.676 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -943.030305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.030305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.547216 (E_RNA) where: Base-Base interactions energy: -664.110 where: short stacking energy: -302.410 Base-Backbone interact. energy: -0.347 local terms energy: -279.090315 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -81.928 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -890.315143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.315143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.189771 (E_RNA) where: Base-Base interactions energy: -612.413 where: short stacking energy: -244.244 Base-Backbone interact. energy: 2.269 local terms energy: -281.046438 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -77.513 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -804.060660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.060660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.022902 (E_RNA) where: Base-Base interactions energy: -550.705 where: short stacking energy: -226.805 Base-Backbone interact. energy: 0.300 local terms energy: -254.617402 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1141.467813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.467813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.104523 (E_RNA) where: Base-Base interactions energy: -783.490 where: short stacking energy: -368.776 Base-Backbone interact. energy: -0.254 local terms energy: -358.360860 where: bonds (distance) C4'-P energy: -67.929 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -69.224 flat angles P-C4'-P energy: -55.991 tors. eta vs tors. theta energy: -108.499 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1124.887195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.887195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.999011 (E_RNA) where: Base-Base interactions energy: -777.589 where: short stacking energy: -362.602 Base-Backbone interact. energy: -2.067 local terms energy: -346.343438 where: bonds (distance) C4'-P energy: -61.547 bonds (distance) P-C4' energy: -65.235 flat angles C4'-P-C4' energy: -71.773 flat angles P-C4'-P energy: -50.400 tors. eta vs tors. theta energy: -97.388 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1090.671824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.671824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.088172 (E_RNA) where: Base-Base interactions energy: -762.512 where: short stacking energy: -352.374 Base-Backbone interact. energy: 0.487 local terms energy: -329.063322 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -64.924 flat angles P-C4'-P energy: -49.716 tors. eta vs tors. theta energy: -101.587 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1044.966533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.966533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.925955 (E_RNA) where: Base-Base interactions energy: -722.553 where: short stacking energy: -338.161 Base-Backbone interact. energy: 0.056 local terms energy: -323.428871 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -70.435 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -96.406 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1046.583890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.583890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.332265 (E_RNA) where: Base-Base interactions energy: -712.291 where: short stacking energy: -326.805 Base-Backbone interact. energy: 2.833 local terms energy: -337.874325 where: bonds (distance) C4'-P energy: -58.889 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -75.210 flat angles P-C4'-P energy: -49.596 tors. eta vs tors. theta energy: -97.152 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -980.455141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.455141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.824707 (E_RNA) where: Base-Base interactions energy: -667.470 where: short stacking energy: -301.929 Base-Backbone interact. energy: -0.278 local terms energy: -313.076032 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -70.552 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -81.998 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -957.693287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.693287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.579365 (E_RNA) where: Base-Base interactions energy: -660.778 where: short stacking energy: -300.450 Base-Backbone interact. energy: 1.749 local terms energy: -299.550866 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -64.119 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -83.028 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -943.046025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.046025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.783559 (E_RNA) where: Base-Base interactions energy: -637.229 where: short stacking energy: -293.682 Base-Backbone interact. energy: -0.004 local terms energy: -307.550429 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -65.725 flat angles C4'-P-C4' energy: -69.874 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -90.623 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: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -913.654033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.654033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.191208 (E_RNA) where: Base-Base interactions energy: -624.038 where: short stacking energy: -271.074 Base-Backbone interact. energy: -2.577 local terms energy: -288.575767 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -63.322 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -827.584960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.584960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.654258 (E_RNA) where: Base-Base interactions energy: -578.768 where: short stacking energy: -254.272 Base-Backbone interact. energy: -0.950 local terms energy: -248.935627 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -68.411 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: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1138.241207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.241207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.647812 (E_RNA) where: Base-Base interactions energy: -777.372 where: short stacking energy: -336.889 Base-Backbone interact. energy: -0.919 local terms energy: -360.356536 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -67.711 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -51.383 tors. eta vs tors. theta energy: -101.322 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1130.466487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.466487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.121636 (E_RNA) where: Base-Base interactions energy: -769.992 where: short stacking energy: -375.206 Base-Backbone interact. energy: -1.096 local terms energy: -360.034041 where: bonds (distance) C4'-P energy: -61.505 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -76.312 flat angles P-C4'-P energy: -54.865 tors. eta vs tors. theta energy: -107.625 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1087.760129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.760129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.306440 (E_RNA) where: Base-Base interactions energy: -761.003 where: short stacking energy: -335.353 Base-Backbone interact. energy: -0.852 local terms energy: -326.451058 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -64.244 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -96.195 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1039.498924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.498924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.249827 (E_RNA) where: Base-Base interactions energy: -707.115 where: short stacking energy: -329.342 Base-Backbone interact. energy: -0.086 local terms energy: -333.048290 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -72.078 flat angles P-C4'-P energy: -48.122 tors. eta vs tors. theta energy: -95.554 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1027.205788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.205788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.973374 (E_RNA) where: Base-Base interactions energy: -718.280 where: short stacking energy: -340.454 Base-Backbone interact. energy: -0.658 local terms energy: -309.035225 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -69.369 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -93.950 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1003.327755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.327755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.094590 (E_RNA) where: Base-Base interactions energy: -686.673 where: short stacking energy: -313.479 Base-Backbone interact. energy: -0.491 local terms energy: -316.930994 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -72.044 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -89.546 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -987.072242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.072242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.840210 (E_RNA) where: Base-Base interactions energy: -668.882 where: short stacking energy: -304.252 Base-Backbone interact. energy: 0.826 local terms energy: -319.784105 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -62.541 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -86.272 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -960.163939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.163939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.715555 (E_RNA) where: Base-Base interactions energy: -665.704 where: short stacking energy: -310.581 Base-Backbone interact. energy: -0.045 local terms energy: -294.966601 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -85.683 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -900.460942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.460942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.379917 (E_RNA) where: Base-Base interactions energy: -612.405 where: short stacking energy: -267.799 Base-Backbone interact. energy: -0.305 local terms energy: -288.670532 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -77.285 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -824.165470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.165470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.561684 (E_RNA) where: Base-Base interactions energy: -566.419 where: short stacking energy: -254.432 Base-Backbone interact. energy: -0.213 local terms energy: -258.930413 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -66.755 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: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1139.440968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.440968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.800880 (E_RNA) where: Base-Base interactions energy: -791.286 where: short stacking energy: -353.597 Base-Backbone interact. energy: -0.796 local terms energy: -347.719483 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -67.629 flat angles C4'-P-C4' energy: -67.410 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -100.251 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1122.517638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.517638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.220735 (E_RNA) where: Base-Base interactions energy: -783.321 where: short stacking energy: -338.170 Base-Backbone interact. energy: -0.562 local terms energy: -339.337989 where: bonds (distance) C4'-P energy: -63.446 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -97.865 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1077.814802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.814802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.730101 (E_RNA) where: Base-Base interactions energy: -734.151 where: short stacking energy: -347.020 Base-Backbone interact. energy: -1.206 local terms energy: -343.373300 where: bonds (distance) C4'-P energy: -57.090 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -75.758 flat angles P-C4'-P energy: -53.987 tors. eta vs tors. theta energy: -102.808 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1062.606022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.606022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.782644 (E_RNA) where: Base-Base interactions energy: -740.857 where: short stacking energy: -318.162 Base-Backbone interact. energy: -0.179 local terms energy: -321.746915 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -89.823 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1024.288230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.288230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.751382 (E_RNA) where: Base-Base interactions energy: -701.527 where: short stacking energy: -325.916 Base-Backbone interact. energy: -0.241 local terms energy: -322.983827 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -65.885 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -104.415 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1015.022160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.022160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.393840 (E_RNA) where: Base-Base interactions energy: -690.860 where: short stacking energy: -316.758 Base-Backbone interact. energy: -0.196 local terms energy: -324.337434 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -71.020 flat angles C4'-P-C4' energy: -67.636 flat angles P-C4'-P energy: -48.917 tors. eta vs tors. theta energy: -89.210 Dist. restrs. and SS energy: 0.372 (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: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -950.616615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.616615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.367211 (E_RNA) where: Base-Base interactions energy: -649.384 where: short stacking energy: -296.795 Base-Backbone interact. energy: 0.080 local terms energy: -303.062744 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -90.946 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -923.154552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.154552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.944003 (E_RNA) where: Base-Base interactions energy: -646.560 where: short stacking energy: -278.297 Base-Backbone interact. energy: -0.320 local terms energy: -277.063717 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -84.226 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -901.339848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.339848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.960948 (E_RNA) where: Base-Base interactions energy: -644.470 where: short stacking energy: -282.500 Base-Backbone interact. energy: -0.502 local terms energy: -256.988930 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -809.721692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.721692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.269694 (E_RNA) where: Base-Base interactions energy: -569.354 where: short stacking energy: -239.123 Base-Backbone interact. energy: 0.794 local terms energy: -242.708991 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -63.627 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1146.918461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.918461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.158085 (E_RNA) where: Base-Base interactions energy: -785.912 where: short stacking energy: -378.514 Base-Backbone interact. energy: -2.135 local terms energy: -359.111847 where: bonds (distance) C4'-P energy: -65.665 bonds (distance) P-C4' energy: -68.356 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -53.239 tors. eta vs tors. theta energy: -102.919 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1114.398546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.398546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.318066 (E_RNA) where: Base-Base interactions energy: -759.051 where: short stacking energy: -315.079 Base-Backbone interact. energy: -1.245 local terms energy: -355.022664 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -72.890 flat angles C4'-P-C4' energy: -74.764 flat angles P-C4'-P energy: -52.978 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1082.150420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.150420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.328079 (E_RNA) where: Base-Base interactions energy: -751.362 where: short stacking energy: -352.511 Base-Backbone interact. energy: -0.309 local terms energy: -330.657884 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -67.265 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -97.883 Dist. restrs. and SS energy: 0.178 (S_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: 300 Temperature: 1.050000 Total energy: -1081.630452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.630452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.900871 (E_RNA) where: Base-Base interactions energy: -736.025 where: short stacking energy: -342.198 Base-Backbone interact. energy: -0.491 local terms energy: -345.384993 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -65.565 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -101.692 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1031.129827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.129827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.552050 (E_RNA) where: Base-Base interactions energy: -714.433 where: short stacking energy: -320.175 Base-Backbone interact. energy: -2.428 local terms energy: -314.690598 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -67.727 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -95.431 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -980.871111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.871111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.812208 (E_RNA) where: Base-Base interactions energy: -676.786 where: short stacking energy: -308.004 Base-Backbone interact. energy: -0.387 local terms energy: -304.639183 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -66.170 flat angles P-C4'-P energy: -44.171 tors. eta vs tors. theta energy: -79.428 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -937.605692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.605692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.754841 (E_RNA) where: Base-Base interactions energy: -639.427 where: short stacking energy: -296.274 Base-Backbone interact. energy: -0.236 local terms energy: -299.091971 where: bonds (distance) C4'-P energy: -60.950 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -85.986 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -925.763054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.763054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.549675 (E_RNA) where: Base-Base interactions energy: -650.126 where: short stacking energy: -285.966 Base-Backbone interact. energy: -0.422 local terms energy: -279.001763 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -85.219 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: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -918.240410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.240410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.985748 (E_RNA) where: Base-Base interactions energy: -644.200 where: short stacking energy: -287.214 Base-Backbone interact. energy: -0.719 local terms energy: -274.066490 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -77.608 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -845.931601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.931601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.397574 (E_RNA) where: Base-Base interactions energy: -602.564 where: short stacking energy: -260.280 Base-Backbone interact. energy: 1.214 local terms energy: -246.047244 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -66.177 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1139.315328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.315328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.887112 (E_RNA) where: Base-Base interactions energy: -764.252 where: short stacking energy: -362.386 Base-Backbone interact. energy: -0.167 local terms energy: -375.468136 where: bonds (distance) C4'-P energy: -72.792 bonds (distance) P-C4' energy: -63.041 flat angles C4'-P-C4' energy: -75.329 flat angles P-C4'-P energy: -60.488 tors. eta vs tors. theta energy: -103.818 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1085.435444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.435444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.660742 (E_RNA) where: Base-Base interactions energy: -745.043 where: short stacking energy: -345.827 Base-Backbone interact. energy: -0.395 local terms energy: -340.223176 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -69.700 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -99.054 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1087.439402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.439402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.906474 (E_RNA) where: Base-Base interactions energy: -754.798 where: short stacking energy: -327.713 Base-Backbone interact. energy: -0.736 local terms energy: -332.372593 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -72.711 flat angles P-C4'-P energy: -52.116 tors. eta vs tors. theta energy: -96.235 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1076.536025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.536025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.072000 (E_RNA) where: Base-Base interactions energy: -747.766 where: short stacking energy: -358.155 Base-Backbone interact. energy: 0.644 local terms energy: -329.950388 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -63.868 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -106.216 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1048.568141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.568141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.291957 (E_RNA) where: Base-Base interactions energy: -724.191 where: short stacking energy: -326.970 Base-Backbone interact. energy: -1.258 local terms energy: -323.842550 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -100.356 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -962.246977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.246977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.154385 (E_RNA) where: Base-Base interactions energy: -646.196 where: short stacking energy: -294.597 Base-Backbone interact. energy: 2.093 local terms energy: -319.051436 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -48.040 tors. eta vs tors. theta energy: -93.321 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -982.981576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.981576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.184383 (E_RNA) where: Base-Base interactions energy: -675.681 where: short stacking energy: -313.332 Base-Backbone interact. energy: 1.472 local terms energy: -309.976279 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -93.746 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -930.508009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.508009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.827591 (E_RNA) where: Base-Base interactions energy: -644.841 where: short stacking energy: -291.216 Base-Backbone interact. energy: -0.459 local terms energy: -286.528125 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -63.044 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -81.953 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: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -913.961236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.961236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.021460 (E_RNA) where: Base-Base interactions energy: -607.587 where: short stacking energy: -262.362 Base-Backbone interact. energy: -0.398 local terms energy: -307.036782 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -78.592 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -846.056030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.056030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.855595 (E_RNA) where: Base-Base interactions energy: -602.015 where: short stacking energy: -262.927 Base-Backbone interact. energy: 0.501 local terms energy: -246.341355 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -68.754 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1124.793983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.793983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.223889 (E_RNA) where: Base-Base interactions energy: -763.057 where: short stacking energy: -345.848 Base-Backbone interact. energy: -2.273 local terms energy: -359.894299 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -76.910 flat angles P-C4'-P energy: -56.339 tors. eta vs tors. theta energy: -96.516 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1125.419876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.419876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.928345 (E_RNA) where: Base-Base interactions energy: -762.978 where: short stacking energy: -365.146 Base-Backbone interact. energy: -1.514 local terms energy: -361.436124 where: bonds (distance) C4'-P energy: -68.498 bonds (distance) P-C4' energy: -63.882 flat angles C4'-P-C4' energy: -77.528 flat angles P-C4'-P energy: -49.574 tors. eta vs tors. theta energy: -101.954 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1086.184101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.184101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.860760 (E_RNA) where: Base-Base interactions energy: -725.494 where: short stacking energy: -332.529 Base-Backbone interact. energy: -1.063 local terms energy: -360.303792 where: bonds (distance) C4'-P energy: -62.726 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -73.253 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -103.770 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1055.261567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.261567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.649339 (E_RNA) where: Base-Base interactions energy: -712.549 where: short stacking energy: -332.395 Base-Backbone interact. energy: -0.133 local terms energy: -342.966428 where: bonds (distance) C4'-P energy: -66.140 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -73.355 flat angles P-C4'-P energy: -52.536 tors. eta vs tors. theta energy: -94.848 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1053.847058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.847058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.343289 (E_RNA) where: Base-Base interactions energy: -730.874 where: short stacking energy: -338.820 Base-Backbone interact. energy: -0.611 local terms energy: -322.857732 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -66.354 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -102.849 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -970.974676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.974676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.776659 (E_RNA) where: Base-Base interactions energy: -676.347 where: short stacking energy: -292.968 Base-Backbone interact. energy: 0.141 local terms energy: -295.571116 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -76.004 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -985.556744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.556744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.337004 (E_RNA) where: Base-Base interactions energy: -699.172 where: short stacking energy: -313.541 Base-Backbone interact. energy: -0.955 local terms energy: -286.209584 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -82.165 Dist. restrs. and SS energy: 0.780 (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: 302 Temperature: 1.250000 Total energy: -977.899287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.899287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.512078 (E_RNA) where: Base-Base interactions energy: -678.270 where: short stacking energy: -307.875 Base-Backbone interact. energy: 0.188 local terms energy: -300.430361 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -70.047 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -86.197 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -912.424201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.424201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.211044 (E_RNA) where: Base-Base interactions energy: -634.815 where: short stacking energy: -284.354 Base-Backbone interact. energy: -0.412 local terms energy: -277.983581 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -68.162 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -76.846 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -867.344964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.344964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.504865 (E_RNA) where: Base-Base interactions energy: -619.214 where: short stacking energy: -270.505 Base-Backbone interact. energy: -0.530 local terms energy: -249.761132 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -72.479 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1117.491577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.491577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.910091 (E_RNA) where: Base-Base interactions energy: -771.626 where: short stacking energy: -338.964 Base-Backbone interact. energy: -1.233 local terms energy: -345.051862 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -70.979 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -93.680 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1111.712964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.712964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.885389 (E_RNA) where: Base-Base interactions energy: -752.003 where: short stacking energy: -355.001 Base-Backbone interact. energy: -0.458 local terms energy: -359.424791 where: bonds (distance) C4'-P energy: -63.754 bonds (distance) P-C4' energy: -64.248 flat angles C4'-P-C4' energy: -75.403 flat angles P-C4'-P energy: -50.599 tors. eta vs tors. theta energy: -105.421 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1061.191603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.191603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.849133 (E_RNA) where: Base-Base interactions energy: -726.767 where: short stacking energy: -322.699 Base-Backbone interact. energy: 0.233 local terms energy: -335.316002 where: bonds (distance) C4'-P energy: -63.875 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -100.544 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1070.600077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.600077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.066180 (E_RNA) where: Base-Base interactions energy: -724.782 where: short stacking energy: -345.270 Base-Backbone interact. energy: -0.794 local terms energy: -345.490935 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -71.890 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -103.246 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1047.395200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.395200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.209548 (E_RNA) where: Base-Base interactions energy: -716.032 where: short stacking energy: -330.551 Base-Backbone interact. energy: -0.139 local terms energy: -332.038791 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -76.973 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -102.066 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1001.126141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.126141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.839600 (E_RNA) where: Base-Base interactions energy: -690.859 where: short stacking energy: -311.579 Base-Backbone interact. energy: -0.375 local terms energy: -310.605534 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -87.694 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -983.208607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.208607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.751543 (E_RNA) where: Base-Base interactions energy: -669.335 where: short stacking energy: -305.751 Base-Backbone interact. energy: -0.304 local terms energy: -314.112624 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -66.211 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -94.929 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -945.159540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.159540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.508854 (E_RNA) where: Base-Base interactions energy: -656.934 where: short stacking energy: -280.956 Base-Backbone interact. energy: -0.920 local terms energy: -287.655135 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -77.559 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -860.149348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.149348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.157444 (E_RNA) where: Base-Base interactions energy: -572.607 where: short stacking energy: -256.566 Base-Backbone interact. energy: 0.156 local terms energy: -288.706720 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -78.363 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -858.801408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.801408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.330145 (E_RNA) where: Base-Base interactions energy: -604.060 where: short stacking energy: -259.131 Base-Backbone interact. energy: -0.676 local terms energy: -254.593872 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1145.392695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.392695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.210367 (E_RNA) where: Base-Base interactions energy: -786.630 where: short stacking energy: -349.132 Base-Backbone interact. energy: -0.967 local terms energy: -358.612691 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -64.628 flat angles C4'-P-C4' energy: -83.820 flat angles P-C4'-P energy: -50.824 tors. eta vs tors. theta energy: -100.466 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1117.551364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.551364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.986664 (E_RNA) where: Base-Base interactions energy: -772.982 where: short stacking energy: -352.086 Base-Backbone interact. energy: -0.149 local terms energy: -344.855961 where: bonds (distance) C4'-P energy: -59.825 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -71.319 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -104.583 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1085.146779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.146779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.405916 (E_RNA) where: Base-Base interactions energy: -736.291 where: short stacking energy: -333.841 Base-Backbone interact. energy: -0.582 local terms energy: -348.533020 where: bonds (distance) C4'-P energy: -65.115 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -56.965 tors. eta vs tors. theta energy: -99.272 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1058.459496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.459496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.050118 (E_RNA) where: Base-Base interactions energy: -735.311 where: short stacking energy: -339.543 Base-Backbone interact. energy: 0.006 local terms energy: -323.745056 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -90.432 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1029.183641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.183641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.780296 (E_RNA) where: Base-Base interactions energy: -703.504 where: short stacking energy: -315.520 Base-Backbone interact. energy: 1.963 local terms energy: -328.239045 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -69.179 flat angles P-C4'-P energy: -57.889 tors. eta vs tors. theta energy: -92.305 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1021.854488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.854488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.268247 (E_RNA) where: Base-Base interactions energy: -712.889 where: short stacking energy: -330.990 Base-Backbone interact. energy: 0.121 local terms energy: -309.500194 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -61.878 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -97.129 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -959.699513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.699513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.677476 (E_RNA) where: Base-Base interactions energy: -665.392 where: short stacking energy: -296.213 Base-Backbone interact. energy: -0.661 local terms energy: -294.624317 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -946.993028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.993028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.718526 (E_RNA) where: Base-Base interactions energy: -646.578 where: short stacking energy: -292.862 Base-Backbone interact. energy: -0.747 local terms energy: -300.394212 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -65.630 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -89.226 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -904.028172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.028172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.950567 (E_RNA) where: Base-Base interactions energy: -642.720 where: short stacking energy: -278.515 Base-Backbone interact. energy: 0.664 local terms energy: -262.894624 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -80.600 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -876.161205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.161205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.092724 (E_RNA) where: Base-Base interactions energy: -585.299 where: short stacking energy: -255.357 Base-Backbone interact. energy: -0.400 local terms energy: -291.393125 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -68.452 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1148.317568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.317568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.482241 (E_RNA) where: Base-Base interactions energy: -793.757 where: short stacking energy: -366.186 Base-Backbone interact. energy: -1.139 local terms energy: -353.585851 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -75.918 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -107.674 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1118.128662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.128662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.462183 (E_RNA) where: Base-Base interactions energy: -759.828 where: short stacking energy: -354.131 Base-Backbone interact. energy: -1.133 local terms energy: -357.501617 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -80.775 flat angles P-C4'-P energy: -53.792 tors. eta vs tors. theta energy: -105.367 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1094.757181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.757181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.146955 (E_RNA) where: Base-Base interactions energy: -745.693 where: short stacking energy: -357.408 Base-Backbone interact. energy: -0.321 local terms energy: -349.132851 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -74.590 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -103.099 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1062.347280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.347280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.071844 (E_RNA) where: Base-Base interactions energy: -713.071 where: short stacking energy: -314.604 Base-Backbone interact. energy: 3.040 local terms energy: -353.040816 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -70.130 flat angles C4'-P-C4' energy: -75.429 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -91.225 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1034.136965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.136965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.528209 (E_RNA) where: Base-Base interactions energy: -703.592 where: short stacking energy: -322.488 Base-Backbone interact. energy: -1.028 local terms energy: -329.908939 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -69.507 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -96.358 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -982.395111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.395111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.101394 (E_RNA) where: Base-Base interactions energy: -669.943 where: short stacking energy: -313.422 Base-Backbone interact. energy: -0.755 local terms energy: -312.403904 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -87.397 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -993.929997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.929997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.764680 (E_RNA) where: Base-Base interactions energy: -675.429 where: short stacking energy: -317.910 Base-Backbone interact. energy: -0.244 local terms energy: -319.091602 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -99.023 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -909.978146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.978146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.455033 (E_RNA) where: Base-Base interactions energy: -632.383 where: short stacking energy: -289.441 Base-Backbone interact. energy: -0.321 local terms energy: -277.751542 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -64.586 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -84.464 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -917.471502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.471502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.256318 (E_RNA) where: Base-Base interactions energy: -629.724 where: short stacking energy: -277.312 Base-Backbone interact. energy: -0.451 local terms energy: -288.081023 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -84.991 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -857.281366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.281366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.040255 (E_RNA) where: Base-Base interactions energy: -575.511 where: short stacking energy: -254.400 Base-Backbone interact. energy: 0.423 local terms energy: -282.952707 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -68.682 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1119.784115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.784115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.276852 (E_RNA) where: Base-Base interactions energy: -758.364 where: short stacking energy: -352.804 Base-Backbone interact. energy: 0.983 local terms energy: -362.895558 where: bonds (distance) C4'-P energy: -64.513 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -75.569 flat angles P-C4'-P energy: -56.154 tors. eta vs tors. theta energy: -103.425 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1125.842849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.842849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.617824 (E_RNA) where: Base-Base interactions energy: -760.870 where: short stacking energy: -354.866 Base-Backbone interact. energy: -1.263 local terms energy: -364.484349 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -74.013 flat angles P-C4'-P energy: -55.970 tors. eta vs tors. theta energy: -108.429 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1089.263663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.263663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.496609 (E_RNA) where: Base-Base interactions energy: -751.197 where: short stacking energy: -337.043 Base-Backbone interact. energy: -1.011 local terms energy: -337.288821 where: bonds (distance) C4'-P energy: -62.805 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -73.611 flat angles P-C4'-P energy: -45.859 tors. eta vs tors. theta energy: -93.150 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1045.905201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.905201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.231533 (E_RNA) where: Base-Base interactions energy: -709.966 where: short stacking energy: -334.416 Base-Backbone interact. energy: -0.283 local terms energy: -335.982495 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -64.215 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -100.820 Dist. restrs. and SS energy: 0.326 (S_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: 306 Temperature: 1.100000 Total energy: -1024.300085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.300085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.263513 (E_RNA) where: Base-Base interactions energy: -701.473 where: short stacking energy: -313.795 Base-Backbone interact. energy: -0.802 local terms energy: -322.988810 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -70.745 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -92.688 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -974.416447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.416447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.108010 (E_RNA) where: Base-Base interactions energy: -665.897 where: short stacking energy: -302.250 Base-Backbone interact. energy: 0.928 local terms energy: -310.138945 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -68.642 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -82.119 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: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -977.289472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.289472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.875323 (E_RNA) where: Base-Base interactions energy: -672.947 where: short stacking energy: -304.823 Base-Backbone interact. energy: -0.411 local terms energy: -304.517853 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -70.670 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -87.717 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -911.983925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.983925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.790509 (E_RNA) where: Base-Base interactions energy: -615.431 where: short stacking energy: -265.983 Base-Backbone interact. energy: -0.430 local terms energy: -296.930196 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -67.896 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -76.390 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -881.551988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.551988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.576607 (E_RNA) where: Base-Base interactions energy: -613.122 where: short stacking energy: -265.463 Base-Backbone interact. energy: 0.158 local terms energy: -269.611920 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -67.670 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -846.313852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.313852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.342142 (E_RNA) where: Base-Base interactions energy: -580.595 where: short stacking energy: -262.780 Base-Backbone interact. energy: -0.376 local terms energy: -266.370990 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -68.117 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: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1122.362283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.362283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.707505 (E_RNA) where: Base-Base interactions energy: -759.312 where: short stacking energy: -352.028 Base-Backbone interact. energy: 1.679 local terms energy: -365.075041 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -74.696 flat angles C4'-P-C4' energy: -75.292 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -105.816 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1111.877084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.877084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.360669 (E_RNA) where: Base-Base interactions energy: -783.994 where: short stacking energy: -356.655 Base-Backbone interact. energy: 0.362 local terms energy: -328.728601 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -100.770 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1098.011332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.011332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.639215 (E_RNA) where: Base-Base interactions energy: -747.342 where: short stacking energy: -355.191 Base-Backbone interact. energy: 0.335 local terms energy: -351.632352 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -65.063 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -104.253 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1048.306195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.306195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.778535 (E_RNA) where: Base-Base interactions energy: -750.252 where: short stacking energy: -330.752 Base-Backbone interact. energy: 1.360 local terms energy: -299.886504 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -88.281 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1020.286686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.286686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.726392 (E_RNA) where: Base-Base interactions energy: -700.532 where: short stacking energy: -308.285 Base-Backbone interact. energy: -2.028 local terms energy: -319.166749 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -63.110 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -89.475 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -945.148589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.148589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.452368 (E_RNA) where: Base-Base interactions energy: -641.696 where: short stacking energy: -289.149 Base-Backbone interact. energy: -0.960 local terms energy: -302.796988 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -71.272 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -986.824832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.824832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.794293 (E_RNA) where: Base-Base interactions energy: -680.752 where: short stacking energy: -306.635 Base-Backbone interact. energy: -1.125 local terms energy: -306.917041 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -90.400 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -915.630663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.630663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.375591 (E_RNA) where: Base-Base interactions energy: -643.751 where: short stacking energy: -273.303 Base-Backbone interact. energy: -0.382 local terms energy: -273.242721 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -80.688 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -923.989270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.989270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.457868 (E_RNA) where: Base-Base interactions energy: -631.034 where: short stacking energy: -286.305 Base-Backbone interact. energy: 0.184 local terms energy: -293.608163 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -85.287 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -835.775735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.775735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.638787 (E_RNA) where: Base-Base interactions energy: -568.862 where: short stacking energy: -233.716 Base-Backbone interact. energy: 2.348 local terms energy: -270.124260 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -62.045 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1141.732760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.732760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.015184 (E_RNA) where: Base-Base interactions energy: -778.828 where: short stacking energy: -363.637 Base-Backbone interact. energy: -0.861 local terms energy: -362.326471 where: bonds (distance) C4'-P energy: -70.646 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -68.769 flat angles P-C4'-P energy: -56.041 tors. eta vs tors. theta energy: -104.232 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1121.781070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.781070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.822667 (E_RNA) where: Base-Base interactions energy: -773.832 where: short stacking energy: -342.223 Base-Backbone interact. energy: 0.292 local terms energy: -348.281936 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -60.975 flat angles C4'-P-C4' energy: -76.271 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -97.575 Dist. restrs. and SS energy: 0.042 (S_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: 308 Temperature: 1.000000 Total energy: -1078.656551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.656551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.166377 (E_RNA) where: Base-Base interactions energy: -724.515 where: short stacking energy: -319.881 Base-Backbone interact. energy: 0.905 local terms energy: -355.556338 where: bonds (distance) C4'-P energy: -62.551 bonds (distance) P-C4' energy: -72.943 flat angles C4'-P-C4' energy: -72.121 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -100.504 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1070.271528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.271528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.697044 (E_RNA) where: Base-Base interactions energy: -738.781 where: short stacking energy: -337.969 Base-Backbone interact. energy: 2.004 local terms energy: -333.920684 where: bonds (distance) C4'-P energy: -64.830 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -51.091 tors. eta vs tors. theta energy: -94.603 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1004.519490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.519490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.856060 (E_RNA) where: Base-Base interactions energy: -672.298 where: short stacking energy: -294.673 Base-Backbone interact. energy: 0.618 local terms energy: -334.176676 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -73.372 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -85.900 Dist. restrs. and SS energy: 1.337 (S_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: 308 Temperature: 1.150000 Total energy: -955.539535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.539535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.027875 (E_RNA) where: Base-Base interactions energy: -651.380 where: short stacking energy: -297.682 Base-Backbone interact. energy: -0.465 local terms energy: -304.182703 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -78.065 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -939.403391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.403391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.161806 (E_RNA) where: Base-Base interactions energy: -637.775 where: short stacking energy: -299.177 Base-Backbone interact. energy: -0.228 local terms energy: -302.158541 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -68.084 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -80.885 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -944.144283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.144283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.992020 (E_RNA) where: Base-Base interactions energy: -662.502 where: short stacking energy: -281.981 Base-Backbone interact. energy: -0.914 local terms energy: -281.576081 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -71.105 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -78.325 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -840.123449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.123449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.432710 (E_RNA) where: Base-Base interactions energy: -578.359 where: short stacking energy: -257.721 Base-Backbone interact. energy: -0.745 local terms energy: -263.329230 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -71.579 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -898.417145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.417145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.002634 (E_RNA) where: Base-Base interactions energy: -609.081 where: short stacking energy: -273.098 Base-Backbone interact. energy: -0.382 local terms energy: -289.539167 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1143.460440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.460440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.773275 (E_RNA) where: Base-Base interactions energy: -772.148 where: short stacking energy: -367.205 Base-Backbone interact. energy: -0.681 local terms energy: -370.944646 where: bonds (distance) C4'-P energy: -69.394 bonds (distance) P-C4' energy: -67.499 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -50.702 tors. eta vs tors. theta energy: -108.459 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1113.037821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.037821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.333992 (E_RNA) where: Base-Base interactions energy: -780.143 where: short stacking energy: -351.100 Base-Backbone interact. energy: 0.214 local terms energy: -333.405176 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -95.936 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1092.601046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.601046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.234840 (E_RNA) where: Base-Base interactions energy: -742.869 where: short stacking energy: -333.235 Base-Backbone interact. energy: 1.281 local terms energy: -351.646344 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -71.000 flat angles C4'-P-C4' energy: -68.791 flat angles P-C4'-P energy: -58.025 tors. eta vs tors. theta energy: -96.760 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1073.538881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.538881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.162165 (E_RNA) where: Base-Base interactions energy: -734.991 where: short stacking energy: -344.061 Base-Backbone interact. energy: -1.062 local terms energy: -338.109348 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -101.011 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1024.079218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.079218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.484356 (E_RNA) where: Base-Base interactions energy: -706.908 where: short stacking energy: -321.161 Base-Backbone interact. energy: -1.206 local terms energy: -319.370955 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -84.756 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -965.712203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.712203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.822601 (E_RNA) where: Base-Base interactions energy: -651.851 where: short stacking energy: -296.872 Base-Backbone interact. energy: -1.046 local terms energy: -313.925313 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -84.661 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -933.901062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.901062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.791221 (E_RNA) where: Base-Base interactions energy: -628.531 where: short stacking energy: -290.723 Base-Backbone interact. energy: -0.944 local terms energy: -305.316613 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -63.012 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -83.517 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -916.714474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.714474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.171688 (E_RNA) where: Base-Base interactions energy: -640.435 where: short stacking energy: -285.890 Base-Backbone interact. energy: -0.494 local terms energy: -276.242220 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -73.945 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -866.334449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.334449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.388651 (E_RNA) where: Base-Base interactions energy: -609.587 where: short stacking energy: -259.765 Base-Backbone interact. energy: -1.312 local terms energy: -258.489875 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -63.973 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -905.818377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.818377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.746681 (E_RNA) where: Base-Base interactions energy: -623.691 where: short stacking energy: -273.938 Base-Backbone interact. energy: 0.956 local terms energy: -284.011749 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -81.062 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1121.796470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.796470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.703691 (E_RNA) where: Base-Base interactions energy: -770.138 where: short stacking energy: -344.739 Base-Backbone interact. energy: -2.352 local terms energy: -350.213529 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -72.807 flat angles C4'-P-C4' energy: -77.220 flat angles P-C4'-P energy: -57.107 tors. eta vs tors. theta energy: -89.508 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1109.692610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.692610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.093408 (E_RNA) where: Base-Base interactions energy: -754.399 where: short stacking energy: -348.835 Base-Backbone interact. energy: 0.631 local terms energy: -356.324776 where: bonds (distance) C4'-P energy: -66.206 bonds (distance) P-C4' energy: -63.847 flat angles C4'-P-C4' energy: -72.834 flat angles P-C4'-P energy: -49.293 tors. eta vs tors. theta energy: -104.145 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1066.825015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.825015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.689658 (E_RNA) where: Base-Base interactions energy: -730.216 where: short stacking energy: -321.843 Base-Backbone interact. energy: -0.573 local terms energy: -336.900539 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -66.424 flat angles C4'-P-C4' energy: -68.481 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -96.627 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1061.087301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.087301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.785405 (E_RNA) where: Base-Base interactions energy: -731.565 where: short stacking energy: -346.070 Base-Backbone interact. energy: -1.227 local terms energy: -328.993418 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -101.225 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1004.252689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.252689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.580966 (E_RNA) where: Base-Base interactions energy: -686.690 where: short stacking energy: -322.414 Base-Backbone interact. energy: 0.658 local terms energy: -318.548762 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -69.606 flat angles P-C4'-P energy: -53.375 tors. eta vs tors. theta energy: -88.925 Dist. restrs. and SS energy: 0.328 (S_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: 310 Temperature: 1.150000 Total energy: -1004.154138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.154138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.383420 (E_RNA) where: Base-Base interactions energy: -688.056 where: short stacking energy: -288.946 Base-Backbone interact. energy: -0.167 local terms energy: -318.159658 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -92.398 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -957.784009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.784009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.408423 (E_RNA) where: Base-Base interactions energy: -646.844 where: short stacking energy: -297.764 Base-Backbone interact. energy: -1.560 local terms energy: -310.003939 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -92.043 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -911.697224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.697224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.661187 (E_RNA) where: Base-Base interactions energy: -628.497 where: short stacking energy: -276.681 Base-Backbone interact. energy: -0.505 local terms energy: -283.660057 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -84.716 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -917.406021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.406021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.965435 (E_RNA) where: Base-Base interactions energy: -634.469 where: short stacking energy: -282.657 Base-Backbone interact. energy: 0.897 local terms energy: -287.393090 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -85.735 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: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -849.530255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.530255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.572829 (E_RNA) where: Base-Base interactions energy: -580.483 where: short stacking energy: -248.524 Base-Backbone interact. energy: -0.643 local terms energy: -269.447048 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -64.796 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -66.507 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1146.798591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.798591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.554691 (E_RNA) where: Base-Base interactions energy: -792.453 where: short stacking energy: -355.701 Base-Backbone interact. energy: -2.159 local terms energy: -352.942630 where: bonds (distance) C4'-P energy: -66.069 bonds (distance) P-C4' energy: -63.289 flat angles C4'-P-C4' energy: -78.018 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -100.059 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1113.222693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.222693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.941406 (E_RNA) where: Base-Base interactions energy: -757.267 where: short stacking energy: -334.765 Base-Backbone interact. energy: -1.288 local terms energy: -355.386199 where: bonds (distance) C4'-P energy: -65.084 bonds (distance) P-C4' energy: -67.171 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -52.466 tors. eta vs tors. theta energy: -99.477 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1090.564994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.564994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.951871 (E_RNA) where: Base-Base interactions energy: -741.060 where: short stacking energy: -345.442 Base-Backbone interact. energy: 0.041 local terms energy: -349.932874 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -70.291 flat angles C4'-P-C4' energy: -73.159 flat angles P-C4'-P energy: -55.515 tors. eta vs tors. theta energy: -96.526 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1047.885657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.885657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.696770 (E_RNA) where: Base-Base interactions energy: -726.928 where: short stacking energy: -332.096 Base-Backbone interact. energy: -2.544 local terms energy: -319.224464 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -102.579 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -981.774739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.774739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.344237 (E_RNA) where: Base-Base interactions energy: -676.950 where: short stacking energy: -315.816 Base-Backbone interact. energy: 0.462 local terms energy: -305.855959 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -71.479 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -81.777 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -991.878593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.878593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.400414 (E_RNA) where: Base-Base interactions energy: -683.922 where: short stacking energy: -293.854 Base-Backbone interact. energy: 0.110 local terms energy: -309.588126 where: bonds (distance) C4'-P energy: -62.174 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -44.122 tors. eta vs tors. theta energy: -78.632 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: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -980.659154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.659154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.401512 (E_RNA) where: Base-Base interactions energy: -678.962 where: short stacking energy: -310.785 Base-Backbone interact. energy: 2.298 local terms energy: -304.737466 where: bonds (distance) C4'-P energy: -62.574 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -84.421 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -904.106334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.106334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.641928 (E_RNA) where: Base-Base interactions energy: -629.047 where: short stacking energy: -273.875 Base-Backbone interact. energy: 1.334 local terms energy: -276.928244 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -77.552 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -877.972942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.972942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.826219 (E_RNA) where: Base-Base interactions energy: -617.224 where: short stacking energy: -265.908 Base-Backbone interact. energy: -0.736 local terms energy: -260.865952 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -78.364 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -831.872306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.872306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.024081 (E_RNA) where: Base-Base interactions energy: -576.466 where: short stacking energy: -239.430 Base-Backbone interact. energy: -0.585 local terms energy: -260.972688 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -60.420 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -75.032 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1150.606524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.606524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.201426 (E_RNA) where: Base-Base interactions energy: -798.259 where: short stacking energy: -345.143 Base-Backbone interact. energy: -0.988 local terms energy: -351.954633 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -69.462 flat angles P-C4'-P energy: -48.985 tors. eta vs tors. theta energy: -100.171 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1110.131880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.131880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.470569 (E_RNA) where: Base-Base interactions energy: -769.105 where: short stacking energy: -351.167 Base-Backbone interact. energy: 0.803 local terms energy: -342.168495 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -61.476 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -55.118 tors. eta vs tors. theta energy: -100.364 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1087.787391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.787391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.577861 (E_RNA) where: Base-Base interactions energy: -726.207 where: short stacking energy: -340.279 Base-Backbone interact. energy: -0.265 local terms energy: -362.105544 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -69.226 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -109.791 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1049.438574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.438574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.217109 (E_RNA) where: Base-Base interactions energy: -734.407 where: short stacking energy: -322.408 Base-Backbone interact. energy: -0.677 local terms energy: -315.133487 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -63.010 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -87.201 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1024.157682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.157682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.645793 (E_RNA) where: Base-Base interactions energy: -725.722 where: short stacking energy: -321.070 Base-Backbone interact. energy: -1.573 local terms energy: -301.351404 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -71.506 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -79.802 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -966.220960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.220960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.054591 (E_RNA) where: Base-Base interactions energy: -657.142 where: short stacking energy: -284.358 Base-Backbone interact. energy: -0.619 local terms energy: -309.293232 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -67.370 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -88.032 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -912.977135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.977135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.616740 (E_RNA) where: Base-Base interactions energy: -632.506 where: short stacking energy: -277.651 Base-Backbone interact. energy: -0.545 local terms energy: -280.566021 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -69.231 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -940.303875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.303875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.816791 (E_RNA) where: Base-Base interactions energy: -669.615 where: short stacking energy: -288.390 Base-Backbone interact. energy: -0.346 local terms energy: -270.856529 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -74.614 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. 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: -860.738083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.738083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.934496 (E_RNA) where: Base-Base interactions energy: -593.281 where: short stacking energy: -256.502 Base-Backbone interact. energy: -1.582 local terms energy: -267.071695 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -850.479255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.479255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.683106 (E_RNA) where: Base-Base interactions energy: -578.401 where: short stacking energy: -247.871 Base-Backbone interact. energy: -0.684 local terms energy: -274.598605 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -74.457 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1154.570566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.570566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.805273 (E_RNA) where: Base-Base interactions energy: -806.670 where: short stacking energy: -364.611 Base-Backbone interact. energy: 2.160 local terms energy: -350.295551 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -75.001 flat angles P-C4'-P energy: -52.646 tors. eta vs tors. theta energy: -96.654 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1104.380695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.380695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.761801 (E_RNA) where: Base-Base interactions energy: -764.540 where: short stacking energy: -350.014 Base-Backbone interact. energy: -2.414 local terms energy: -338.807425 where: bonds (distance) C4'-P energy: -57.016 bonds (distance) P-C4' energy: -67.355 flat angles C4'-P-C4' energy: -68.261 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -101.014 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1088.601617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.601617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.736839 (E_RNA) where: Base-Base interactions energy: -735.216 where: short stacking energy: -339.684 Base-Backbone interact. energy: -0.855 local terms energy: -352.666159 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -67.061 flat angles C4'-P-C4' energy: -79.497 flat angles P-C4'-P energy: -50.557 tors. eta vs tors. theta energy: -96.078 Dist. restrs. and SS energy: 0.135 (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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1065.197014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.197014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.664033 (E_RNA) where: Base-Base interactions energy: -733.364 where: short stacking energy: -334.513 Base-Backbone interact. energy: -1.745 local terms energy: -332.555171 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -64.583 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -94.940 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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1021.263557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.263557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.739334 (E_RNA) where: Base-Base interactions energy: -680.861 where: short stacking energy: -306.483 Base-Backbone interact. energy: 1.242 local terms energy: -342.120397 where: bonds (distance) C4'-P energy: -64.694 bonds (distance) P-C4' energy: -65.086 flat angles C4'-P-C4' energy: -65.937 flat angles P-C4'-P energy: -54.291 tors. eta vs tors. theta energy: -92.112 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -975.675831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.675831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.744535 (E_RNA) where: Base-Base interactions energy: -671.256 where: short stacking energy: -306.430 Base-Backbone interact. energy: 0.354 local terms energy: -305.842018 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -50.398 tors. eta vs tors. theta energy: -82.882 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: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -995.057157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.057157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.568749 (E_RNA) where: Base-Base interactions energy: -693.688 where: short stacking energy: -319.527 Base-Backbone interact. energy: -0.681 local terms energy: -301.200205 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -64.839 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -89.480 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -931.466359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.466359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.084782 (E_RNA) where: Base-Base interactions energy: -636.688 where: short stacking energy: -279.986 Base-Backbone interact. energy: 2.484 local terms energy: -297.880209 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -81.385 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -889.174295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.174295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.259234 (E_RNA) where: Base-Base interactions energy: -600.328 where: short stacking energy: -257.760 Base-Backbone interact. energy: 0.751 local terms energy: -290.681988 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -85.285 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -865.935598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.935598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.750473 (E_RNA) where: Base-Base interactions energy: -604.399 where: short stacking energy: -249.535 Base-Backbone interact. energy: 0.471 local terms energy: -262.822588 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -70.392 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1135.241832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.241832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.039507 (E_RNA) where: Base-Base interactions energy: -783.601 where: short stacking energy: -359.079 Base-Backbone interact. energy: -0.502 local terms energy: -351.936915 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -78.010 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -96.628 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1115.804345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.804345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.353124 (E_RNA) where: Base-Base interactions energy: -771.473 where: short stacking energy: -343.265 Base-Backbone interact. energy: -0.555 local terms energy: -344.325757 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -61.906 flat angles C4'-P-C4' energy: -73.939 flat angles P-C4'-P energy: -52.206 tors. eta vs tors. theta energy: -98.138 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1093.198343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.198343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.507933 (E_RNA) where: Base-Base interactions energy: -738.911 where: short stacking energy: -338.629 Base-Backbone interact. energy: -0.686 local terms energy: -353.910019 where: bonds (distance) C4'-P energy: -64.218 bonds (distance) P-C4' energy: -60.266 flat angles C4'-P-C4' energy: -72.395 flat angles P-C4'-P energy: -53.437 tors. eta vs tors. theta energy: -103.594 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1081.016524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.016524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.768220 (E_RNA) where: Base-Base interactions energy: -736.898 where: short stacking energy: -338.759 Base-Backbone interact. energy: -0.943 local terms energy: -345.927289 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -49.732 tors. eta vs tors. theta energy: -100.765 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -991.288794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.288794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.817238 (E_RNA) where: Base-Base interactions energy: -680.347 where: short stacking energy: -315.361 Base-Backbone interact. energy: 0.510 local terms energy: -311.980031 where: bonds (distance) C4'-P energy: -60.160 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -72.112 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -83.972 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1005.465335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.465335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.982267 (E_RNA) where: Base-Base interactions energy: -676.550 where: short stacking energy: -309.688 Base-Backbone interact. energy: 1.514 local terms energy: -330.945410 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -54.393 tors. eta vs tors. theta energy: -88.314 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -980.774520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.774520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.241662 (E_RNA) where: Base-Base interactions energy: -691.753 where: short stacking energy: -320.016 Base-Backbone interact. energy: -0.370 local terms energy: -289.118671 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -89.906 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -929.827452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.827452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.800686 (E_RNA) where: Base-Base interactions energy: -637.119 where: short stacking energy: -279.548 Base-Backbone interact. energy: -1.093 local terms energy: -292.587727 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -86.169 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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -914.109044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.109044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.947683 (E_RNA) where: Base-Base interactions energy: -639.519 where: short stacking energy: -280.181 Base-Backbone interact. energy: -1.851 local terms energy: -273.577376 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -79.466 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -809.648101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.648101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.562400 (E_RNA) where: Base-Base interactions energy: -562.107 where: short stacking energy: -236.885 Base-Backbone interact. energy: -0.755 local terms energy: -247.700147 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1131.346534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.346534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.736207 (E_RNA) where: Base-Base interactions energy: -788.614 where: short stacking energy: -360.419 Base-Backbone interact. energy: -1.079 local terms energy: -342.043722 where: bonds (distance) C4'-P energy: -62.108 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -74.928 flat angles P-C4'-P energy: -50.837 tors. eta vs tors. theta energy: -95.510 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1127.045106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.045106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.572331 (E_RNA) where: Base-Base interactions energy: -776.644 where: short stacking energy: -357.245 Base-Backbone interact. energy: -0.291 local terms energy: -350.636853 where: bonds (distance) C4'-P energy: -66.937 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -77.580 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -97.585 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1080.385492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.385492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.620995 (E_RNA) where: Base-Base interactions energy: -746.682 where: short stacking energy: -333.386 Base-Backbone interact. energy: -0.997 local terms energy: -332.941798 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -69.503 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -98.670 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1064.649044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.649044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.294411 (E_RNA) where: Base-Base interactions energy: -737.780 where: short stacking energy: -330.121 Base-Backbone interact. energy: -1.628 local terms energy: -328.886146 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -76.896 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -94.838 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1014.914143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.914143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.340259 (E_RNA) where: Base-Base interactions energy: -699.765 where: short stacking energy: -306.707 Base-Backbone interact. energy: 0.060 local terms energy: -315.635413 where: bonds (distance) C4'-P energy: -65.078 bonds (distance) P-C4' energy: -57.954 flat angles C4'-P-C4' energy: -64.436 flat angles P-C4'-P energy: -48.197 tors. eta vs tors. theta energy: -79.971 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1018.719269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.719269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.504977 (E_RNA) where: Base-Base interactions energy: -706.236 where: short stacking energy: -327.862 Base-Backbone interact. energy: -0.172 local terms energy: -313.097544 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -72.325 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -92.231 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -982.859356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.859356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.597360 (E_RNA) where: Base-Base interactions energy: -666.640 where: short stacking energy: -286.897 Base-Backbone interact. energy: 0.241 local terms energy: -317.198004 where: bonds (distance) C4'-P energy: -68.089 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -68.148 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -81.846 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -941.118729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.118729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.694255 (E_RNA) where: Base-Base interactions energy: -654.039 where: short stacking energy: -282.358 Base-Backbone interact. energy: 0.181 local terms energy: -287.836353 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -64.276 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -76.964 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -900.861696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.861696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.331995 (E_RNA) where: Base-Base interactions energy: -630.200 where: short stacking energy: -272.681 Base-Backbone interact. energy: -0.757 local terms energy: -271.374741 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -64.267 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -79.411 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -819.767068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.767068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.779281 (E_RNA) where: Base-Base interactions energy: -575.605 where: short stacking energy: -241.630 Base-Backbone interact. energy: -0.660 local terms energy: -244.514305 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -56.031 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1135.387473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.387473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.597426 (E_RNA) where: Base-Base interactions energy: -785.305 where: short stacking energy: -351.598 Base-Backbone interact. energy: 0.424 local terms energy: -351.717229 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -75.080 flat angles P-C4'-P energy: -59.552 tors. eta vs tors. theta energy: -100.317 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1104.736443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.736443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.029730 (E_RNA) where: Base-Base interactions energy: -764.357 where: short stacking energy: -351.874 Base-Backbone interact. energy: -0.261 local terms energy: -340.411123 where: bonds (distance) C4'-P energy: -60.487 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -99.835 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1110.706464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.706464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.841105 (E_RNA) where: Base-Base interactions energy: -765.377 where: short stacking energy: -339.944 Base-Backbone interact. energy: -0.258 local terms energy: -347.205844 where: bonds (distance) C4'-P energy: -70.910 bonds (distance) P-C4' energy: -67.360 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -98.853 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: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1076.791827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.791827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.290659 (E_RNA) where: Base-Base interactions energy: -726.816 where: short stacking energy: -343.993 Base-Backbone interact. energy: -0.249 local terms energy: -350.225134 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -52.404 tors. eta vs tors. theta energy: -96.468 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1023.103851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.103851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.624075 (E_RNA) where: Base-Base interactions energy: -695.587 where: short stacking energy: -320.122 Base-Backbone interact. energy: 1.367 local terms energy: -329.404374 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -63.626 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -91.298 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -985.136998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.136998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.788235 (E_RNA) where: Base-Base interactions energy: -701.656 where: short stacking energy: -324.099 Base-Backbone interact. energy: -0.638 local terms energy: -283.494288 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -61.199 flat angles C4'-P-C4' energy: -65.372 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -89.885 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -925.006087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.006087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.558084 (E_RNA) where: Base-Base interactions energy: -646.809 where: short stacking energy: -283.592 Base-Backbone interact. energy: 5.259 local terms energy: -284.008018 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -75.599 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -947.417024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.417024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.076160 (E_RNA) where: Base-Base interactions energy: -668.053 where: short stacking energy: -302.494 Base-Backbone interact. energy: 3.053 local terms energy: -284.076565 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -925.396126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.396126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.033815 (E_RNA) where: Base-Base interactions energy: -641.269 where: short stacking energy: -270.968 Base-Backbone interact. energy: -2.202 local terms energy: -283.562606 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -67.750 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -73.208 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -805.203189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.203189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.093912 (E_RNA) where: Base-Base interactions energy: -536.221 where: short stacking energy: -238.314 Base-Backbone interact. energy: -0.448 local terms energy: -275.425176 where: bonds (distance) C4'-P energy: -62.924 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -61.866 flat angles P-C4'-P energy: -47.185 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 6.891 (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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1140.161542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.161542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.001356 (E_RNA) where: Base-Base interactions energy: -772.186 where: short stacking energy: -357.997 Base-Backbone interact. energy: -1.112 local terms energy: -367.702808 where: bonds (distance) C4'-P energy: -65.681 bonds (distance) P-C4' energy: -67.877 flat angles C4'-P-C4' energy: -74.321 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: -103.157 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1123.052794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.052794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.528670 (E_RNA) where: Base-Base interactions energy: -781.361 where: short stacking energy: -358.575 Base-Backbone interact. energy: -0.682 local terms energy: -341.485040 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -69.378 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -104.348 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1082.510090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.510090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.433517 (E_RNA) where: Base-Base interactions energy: -753.057 where: short stacking energy: -342.528 Base-Backbone interact. energy: -0.943 local terms energy: -330.433717 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -67.907 flat angles C4'-P-C4' energy: -68.962 flat angles P-C4'-P energy: -46.990 tors. eta vs tors. theta energy: -92.865 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1070.082544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.082544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.394340 (E_RNA) where: Base-Base interactions energy: -733.689 where: short stacking energy: -326.578 Base-Backbone interact. energy: -0.769 local terms energy: -335.936088 where: bonds (distance) C4'-P energy: -66.507 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -94.852 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1017.619588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.619588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.837142 (E_RNA) where: Base-Base interactions energy: -712.374 where: short stacking energy: -314.212 Base-Backbone interact. energy: -0.481 local terms energy: -304.982231 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -67.613 flat angles P-C4'-P energy: -49.460 tors. eta vs tors. theta energy: -87.030 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -976.208559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.208559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.454128 (E_RNA) where: Base-Base interactions energy: -685.714 where: short stacking energy: -299.833 Base-Backbone interact. energy: -0.005 local terms energy: -290.735798 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -69.176 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -83.065 Dist. restrs. and SS energy: 0.246 (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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -962.993419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.993419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.320320 (E_RNA) where: Base-Base interactions energy: -667.024 where: short stacking energy: -280.880 Base-Backbone interact. energy: -1.305 local terms energy: -294.991914 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -78.717 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -954.439119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.439119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.838542 (E_RNA) where: Base-Base interactions energy: -667.186 where: short stacking energy: -286.706 Base-Backbone interact. energy: 5.179 local terms energy: -292.831170 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -904.319325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.319325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.753799 (E_RNA) where: Base-Base interactions energy: -638.722 where: short stacking energy: -261.366 Base-Backbone interact. energy: 2.016 local terms energy: -268.048215 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -806.622697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.622697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.632124 (E_RNA) where: Base-Base interactions energy: -559.318 where: short stacking energy: -236.871 Base-Backbone interact. energy: -1.055 local terms energy: -248.259417 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1139.820377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.820377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.980792 (E_RNA) where: Base-Base interactions energy: -780.591 where: short stacking energy: -357.958 Base-Backbone interact. energy: -1.250 local terms energy: -358.139820 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -78.258 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -101.956 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1129.329666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.329666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.047062 (E_RNA) where: Base-Base interactions energy: -755.598 where: short stacking energy: -349.398 Base-Backbone interact. energy: -0.976 local terms energy: -373.473778 where: bonds (distance) C4'-P energy: -63.882 bonds (distance) P-C4' energy: -68.446 flat angles C4'-P-C4' energy: -79.797 flat angles P-C4'-P energy: -59.601 tors. eta vs tors. theta energy: -101.747 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1079.417410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.417410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.941267 (E_RNA) where: Base-Base interactions energy: -732.048 where: short stacking energy: -343.554 Base-Backbone interact. energy: -1.294 local terms energy: -346.599293 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -104.504 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1074.107344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.107344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.214168 (E_RNA) where: Base-Base interactions energy: -745.966 where: short stacking energy: -328.763 Base-Backbone interact. energy: -0.117 local terms energy: -330.131480 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -94.752 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1034.644703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.644703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.986915 (E_RNA) where: Base-Base interactions energy: -699.980 where: short stacking energy: -326.861 Base-Backbone interact. energy: -2.661 local terms energy: -333.346623 where: bonds (distance) C4'-P energy: -59.794 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -71.781 flat angles P-C4'-P energy: -53.323 tors. eta vs tors. theta energy: -99.293 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1016.574505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.574505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.979558 (E_RNA) where: Base-Base interactions energy: -686.129 where: short stacking energy: -318.667 Base-Backbone interact. energy: -0.140 local terms energy: -330.710239 where: bonds (distance) C4'-P energy: -64.308 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -70.526 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -920.902188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.902188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.284302 (E_RNA) where: Base-Base interactions energy: -641.239 where: short stacking energy: -284.320 Base-Backbone interact. energy: -0.242 local terms energy: -279.803123 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -74.415 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -934.281169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.281169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.955072 (E_RNA) where: Base-Base interactions energy: -625.969 where: short stacking energy: -261.341 Base-Backbone interact. energy: -2.639 local terms energy: -306.347791 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -76.645 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -855.892584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.892584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.466831 (E_RNA) where: Base-Base interactions energy: -595.641 where: short stacking energy: -262.347 Base-Backbone interact. energy: 0.247 local terms energy: -262.072399 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -61.453 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -844.461475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.461475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.050575 (E_RNA) where: Base-Base interactions energy: -594.630 where: short stacking energy: -245.347 Base-Backbone interact. energy: -1.890 local terms energy: -252.530716 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -62.350 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: 4.589 (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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1148.888403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.888403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.413660 (E_RNA) where: Base-Base interactions energy: -796.065 where: short stacking energy: -358.526 Base-Backbone interact. energy: -2.047 local terms energy: -351.301387 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -74.552 flat angles P-C4'-P energy: -54.534 tors. eta vs tors. theta energy: -102.681 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1115.736277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.736277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.098031 (E_RNA) where: Base-Base interactions energy: -777.387 where: short stacking energy: -349.327 Base-Backbone interact. energy: -0.803 local terms energy: -337.908130 where: bonds (distance) C4'-P energy: -63.476 bonds (distance) P-C4' energy: -65.328 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -99.588 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1068.546929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.546929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.861109 (E_RNA) where: Base-Base interactions energy: -733.729 where: short stacking energy: -333.216 Base-Backbone interact. energy: -0.234 local terms energy: -334.897278 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -77.092 flat angles P-C4'-P energy: -55.054 tors. eta vs tors. theta energy: -91.690 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1035.386494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.386494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.030073 (E_RNA) where: Base-Base interactions energy: -718.625 where: short stacking energy: -333.314 Base-Backbone interact. energy: 0.350 local terms energy: -319.754112 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -70.660 flat angles P-C4'-P energy: -50.364 tors. eta vs tors. theta energy: -95.684 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1060.183714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.183714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.443018 (E_RNA) where: Base-Base interactions energy: -733.654 where: short stacking energy: -326.791 Base-Backbone interact. energy: -0.356 local terms energy: -327.432521 where: bonds (distance) C4'-P energy: -56.360 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -70.122 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -97.610 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -983.939263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.939263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.535775 (E_RNA) where: Base-Base interactions energy: -678.152 where: short stacking energy: -298.900 Base-Backbone interact. energy: -1.064 local terms energy: -305.319111 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -90.585 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -942.438704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.438704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.104851 (E_RNA) where: Base-Base interactions energy: -658.697 where: short stacking energy: -278.650 Base-Backbone interact. energy: -0.597 local terms energy: -283.810855 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -916.702608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.702608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.456986 (E_RNA) where: Base-Base interactions energy: -622.951 where: short stacking energy: -264.716 Base-Backbone interact. energy: -1.301 local terms energy: -293.205126 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -840.932188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.932188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.356622 (E_RNA) where: Base-Base interactions energy: -570.628 where: short stacking energy: -254.744 Base-Backbone interact. energy: 1.091 local terms energy: -272.819347 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -66.094 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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -813.392386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.392386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.774113 (E_RNA) where: Base-Base interactions energy: -566.216 where: short stacking energy: -246.674 Base-Backbone interact. energy: -0.490 local terms energy: -249.068398 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -64.043 Dist. restrs. and SS energy: 2.382 (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: 320 Temperature: 0.900000 Total energy: -1145.408057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.408057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.700053 (E_RNA) where: Base-Base interactions energy: -784.455 where: short stacking energy: -355.705 Base-Backbone interact. energy: -0.014 local terms energy: -361.230419 where: bonds (distance) C4'-P energy: -65.840 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -79.294 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -100.933 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1123.443058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.443058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.685342 (E_RNA) where: Base-Base interactions energy: -787.630 where: short stacking energy: -369.177 Base-Backbone interact. energy: 0.458 local terms energy: -336.513386 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -72.378 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -106.504 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1057.607404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.607404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.829422 (E_RNA) where: Base-Base interactions energy: -726.636 where: short stacking energy: -330.503 Base-Backbone interact. energy: -0.420 local terms energy: -330.774191 where: bonds (distance) C4'-P energy: -59.126 bonds (distance) P-C4' energy: -60.714 flat angles C4'-P-C4' energy: -69.054 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -87.017 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1043.900632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.900632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.416357 (E_RNA) where: Base-Base interactions energy: -726.441 where: short stacking energy: -327.137 Base-Backbone interact. energy: -0.492 local terms energy: -317.483798 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -91.123 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1063.980834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.980834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.640819 (E_RNA) where: Base-Base interactions energy: -736.926 where: short stacking energy: -336.595 Base-Backbone interact. energy: 0.771 local terms energy: -330.485848 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -62.584 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -93.604 Dist. restrs. and SS energy: 2.660 (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: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -988.429749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.429749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.133019 (E_RNA) where: Base-Base interactions energy: -685.712 where: short stacking energy: -304.675 Base-Backbone interact. energy: -0.960 local terms energy: -302.461916 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -85.455 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -978.619387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.619387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.971575 (E_RNA) where: Base-Base interactions energy: -666.573 where: short stacking energy: -306.467 Base-Backbone interact. energy: -0.422 local terms energy: -312.976576 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -68.075 flat angles C4'-P-C4' energy: -74.319 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -84.185 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -961.307000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.307000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.262990 (E_RNA) where: Base-Base interactions energy: -647.523 where: short stacking energy: -300.554 Base-Backbone interact. energy: -0.450 local terms energy: -314.289342 where: bonds (distance) C4'-P energy: -59.912 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -63.109 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -86.272 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -889.277392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.277392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.770103 (E_RNA) where: Base-Base interactions energy: -615.912 where: short stacking energy: -262.107 Base-Backbone interact. energy: -0.469 local terms energy: -276.388879 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -69.356 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -766.382139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.382139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.815727 (E_RNA) where: Base-Base interactions energy: -545.226 where: short stacking energy: -219.197 Base-Backbone interact. energy: -2.143 local terms energy: -222.446435 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1156.513458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.513458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.133368 (E_RNA) where: Base-Base interactions energy: -808.755 where: short stacking energy: -365.042 Base-Backbone interact. energy: -0.507 local terms energy: -347.871962 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -71.558 flat angles P-C4'-P energy: -55.024 tors. eta vs tors. theta energy: -99.397 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1104.323656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.323656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.911489 (E_RNA) where: Base-Base interactions energy: -748.196 where: short stacking energy: -346.663 Base-Backbone interact. energy: -0.350 local terms energy: -356.365005 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -71.728 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -55.742 tors. eta vs tors. theta energy: -96.007 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1106.135634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.135634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.691322 (E_RNA) where: Base-Base interactions energy: -759.148 where: short stacking energy: -351.784 Base-Backbone interact. energy: -1.074 local terms energy: -346.468577 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -76.704 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -101.287 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: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1063.056048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.056048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.132389 (E_RNA) where: Base-Base interactions energy: -744.180 where: short stacking energy: -333.645 Base-Backbone interact. energy: -0.221 local terms energy: -319.731573 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -65.835 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -89.887 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1028.378660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.378660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.888395 (E_RNA) where: Base-Base interactions energy: -705.753 where: short stacking energy: -310.325 Base-Backbone interact. energy: -0.230 local terms energy: -322.905538 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -89.634 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1012.632221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.632221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.586135 (E_RNA) where: Base-Base interactions energy: -702.247 where: short stacking energy: -315.341 Base-Backbone interact. energy: 0.747 local terms energy: -312.085547 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -72.359 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -89.741 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -975.296718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.296718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.031749 (E_RNA) where: Base-Base interactions energy: -674.196 where: short stacking energy: -310.363 Base-Backbone interact. energy: 1.333 local terms energy: -304.168165 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -90.222 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -983.884402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.884402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.277956 (E_RNA) where: Base-Base interactions energy: -683.590 where: short stacking energy: -308.420 Base-Backbone interact. energy: 1.108 local terms energy: -301.796320 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -65.608 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -90.123 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -902.545882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.545882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.884265 (E_RNA) where: Base-Base interactions energy: -625.887 where: short stacking energy: -274.648 Base-Backbone interact. energy: -1.403 local terms energy: -275.594720 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -80.174 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -773.295741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.295741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.006807 (E_RNA) where: Base-Base interactions energy: -556.766 where: short stacking energy: -212.776 Base-Backbone interact. energy: 2.102 local terms energy: -222.343248 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -43.022 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1149.389796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.389796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.581575 (E_RNA) where: Base-Base interactions energy: -796.162 where: short stacking energy: -360.505 Base-Backbone interact. energy: -0.871 local terms energy: -352.547943 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -74.136 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -102.269 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1096.331804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.331804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.701562 (E_RNA) where: Base-Base interactions energy: -749.387 where: short stacking energy: -355.064 Base-Backbone interact. energy: -0.165 local terms energy: -347.149595 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -69.728 flat angles C4'-P-C4' energy: -70.993 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -100.653 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1106.475518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.475518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.896187 (E_RNA) where: Base-Base interactions energy: -742.017 where: short stacking energy: -352.403 Base-Backbone interact. energy: -0.556 local terms energy: -364.323073 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -66.066 flat angles C4'-P-C4' energy: -76.006 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -104.356 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1075.268471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.268471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.669781 (E_RNA) where: Base-Base interactions energy: -743.066 where: short stacking energy: -337.645 Base-Backbone interact. energy: 0.494 local terms energy: -335.097106 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -62.341 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -51.642 tors. eta vs tors. theta energy: -95.217 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1045.272408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.272408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.452428 (E_RNA) where: Base-Base interactions energy: -727.051 where: short stacking energy: -327.709 Base-Backbone interact. energy: 2.581 local terms energy: -320.982222 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -97.285 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1017.609291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.609291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.603200 (E_RNA) where: Base-Base interactions energy: -690.314 where: short stacking energy: -317.788 Base-Backbone interact. energy: -0.488 local terms energy: -327.801762 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -94.198 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -985.482281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.482281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.826039 (E_RNA) where: Base-Base interactions energy: -680.118 where: short stacking energy: -318.114 Base-Backbone interact. energy: -1.257 local terms energy: -305.451194 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -69.384 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -92.479 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -966.317075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.317075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.933961 (E_RNA) where: Base-Base interactions energy: -658.988 where: short stacking energy: -301.941 Base-Backbone interact. energy: -1.361 local terms energy: -306.585673 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -85.267 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -790.891673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.891673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.636701 (E_RNA) where: Base-Base interactions energy: -547.005 where: short stacking energy: -223.428 Base-Backbone interact. energy: -1.276 local terms energy: -246.355915 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -60.822 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -845.729098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.729098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.214048 (E_RNA) where: Base-Base interactions energy: -589.510 where: short stacking energy: -249.984 Base-Backbone interact. energy: -0.747 local terms energy: -256.956986 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -70.424 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1147.393637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.393637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.652926 (E_RNA) where: Base-Base interactions energy: -793.143 where: short stacking energy: -352.349 Base-Backbone interact. energy: -0.532 local terms energy: -353.978082 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -77.239 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -100.416 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1127.693511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.693511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.952776 (E_RNA) where: Base-Base interactions energy: -759.533 where: short stacking energy: -357.288 Base-Backbone interact. energy: -1.870 local terms energy: -366.549742 where: bonds (distance) C4'-P energy: -67.350 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -74.894 flat angles P-C4'-P energy: -53.765 tors. eta vs tors. theta energy: -102.843 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1076.897508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.897508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.153207 (E_RNA) where: Base-Base interactions energy: -743.593 where: short stacking energy: -343.201 Base-Backbone interact. energy: -0.104 local terms energy: -333.456766 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -68.621 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -95.633 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1057.483349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.483349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.461982 (E_RNA) where: Base-Base interactions energy: -741.105 where: short stacking energy: -320.123 Base-Backbone interact. energy: -0.146 local terms energy: -317.211068 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -72.200 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -92.919 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1038.099614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.099614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.360789 (E_RNA) where: Base-Base interactions energy: -711.843 where: short stacking energy: -317.664 Base-Backbone interact. energy: -0.994 local terms energy: -325.523605 where: bonds (distance) C4'-P energy: -58.976 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -69.810 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -88.415 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1014.156533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.156533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.606849 (E_RNA) where: Base-Base interactions energy: -689.739 where: short stacking energy: -334.475 Base-Backbone interact. energy: -1.320 local terms energy: -323.548495 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -92.863 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -988.060426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.060426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.460313 (E_RNA) where: Base-Base interactions energy: -673.741 where: short stacking energy: -323.375 Base-Backbone interact. energy: -1.190 local terms energy: -313.529517 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -66.907 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -98.445 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -956.615012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.615012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.903308 (E_RNA) where: Base-Base interactions energy: -658.353 where: short stacking energy: -298.131 Base-Backbone interact. energy: -0.210 local terms energy: -299.340803 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -86.759 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -817.586342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.586342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.525741 (E_RNA) where: Base-Base interactions energy: -567.540 where: short stacking energy: -218.996 Base-Backbone interact. energy: -0.395 local terms energy: -252.590799 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -51.612 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -842.672297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.672297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.476536 (E_RNA) where: Base-Base interactions energy: -587.596 where: short stacking energy: -275.828 Base-Backbone interact. energy: 0.505 local terms energy: -257.385746 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -70.541 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1162.350095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.350095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.673092 (E_RNA) where: Base-Base interactions energy: -807.358 where: short stacking energy: -360.034 Base-Backbone interact. energy: -0.596 local terms energy: -354.718223 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -65.294 flat angles C4'-P-C4' energy: -75.627 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -106.078 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1111.666550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.666550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.013841 (E_RNA) where: Base-Base interactions energy: -754.824 where: short stacking energy: -343.522 Base-Backbone interact. energy: -0.891 local terms energy: -356.299112 where: bonds (distance) C4'-P energy: -59.437 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -79.290 flat angles P-C4'-P energy: -49.501 tors. eta vs tors. theta energy: -96.672 Dist. restrs. and SS energy: 0.347 (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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1073.617458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.617458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.325580 (E_RNA) where: Base-Base interactions energy: -743.268 where: short stacking energy: -329.097 Base-Backbone interact. energy: -0.833 local terms energy: -332.225018 where: bonds (distance) C4'-P energy: -61.421 bonds (distance) P-C4' energy: -64.137 flat angles C4'-P-C4' energy: -65.799 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -91.926 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1057.920442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.920442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.302216 (E_RNA) where: Base-Base interactions energy: -731.789 where: short stacking energy: -333.933 Base-Backbone interact. energy: -1.205 local terms energy: -325.307757 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -97.863 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1011.087239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.087239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.108451 (E_RNA) where: Base-Base interactions energy: -715.127 where: short stacking energy: -321.412 Base-Backbone interact. energy: -0.780 local terms energy: -296.201779 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -71.515 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -92.909 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -999.062399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.062399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.175694 (E_RNA) where: Base-Base interactions energy: -684.510 where: short stacking energy: -314.458 Base-Backbone interact. energy: -0.622 local terms energy: -314.043189 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -90.768 Dist. restrs. and SS energy: 0.113 (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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -991.169003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.169003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.794461 (E_RNA) where: Base-Base interactions energy: -675.042 where: short stacking energy: -290.228 Base-Backbone interact. energy: 0.344 local terms energy: -317.096394 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -59.049 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -86.060 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -952.146375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.146375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.469249 (E_RNA) where: Base-Base interactions energy: -647.477 where: short stacking energy: -285.995 Base-Backbone interact. energy: -1.184 local terms energy: -304.808067 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -72.982 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -83.402 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -834.331054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.331054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.216112 (E_RNA) where: Base-Base interactions energy: -579.768 where: short stacking energy: -257.743 Base-Backbone interact. energy: -0.762 local terms energy: -258.685834 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: 4.885 (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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -840.866282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.866282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.378664 (E_RNA) where: Base-Base interactions energy: -590.389 where: short stacking energy: -260.835 Base-Backbone interact. energy: 1.547 local terms energy: -255.537354 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -63.744 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: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1163.713809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.713809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.159440 (E_RNA) where: Base-Base interactions energy: -799.307 where: short stacking energy: -366.159 Base-Backbone interact. energy: -0.922 local terms energy: -363.930470 where: bonds (distance) C4'-P energy: -64.367 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -75.202 flat angles P-C4'-P energy: -57.544 tors. eta vs tors. theta energy: -106.118 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1101.347735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.347735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.333794 (E_RNA) where: Base-Base interactions energy: -756.799 where: short stacking energy: -347.289 Base-Backbone interact. energy: -0.158 local terms energy: -345.376475 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -67.450 flat angles C4'-P-C4' energy: -74.120 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -96.771 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1073.360802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.360802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.156546 (E_RNA) where: Base-Base interactions energy: -746.596 where: short stacking energy: -322.257 Base-Backbone interact. energy: -0.808 local terms energy: -327.752251 where: bonds (distance) C4'-P energy: -63.486 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -93.026 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1059.016461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.016461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.357600 (E_RNA) where: Base-Base interactions energy: -728.925 where: short stacking energy: -336.451 Base-Backbone interact. energy: 1.662 local terms energy: -332.094367 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -67.347 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -97.596 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1005.086292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.086292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.689830 (E_RNA) where: Base-Base interactions energy: -701.402 where: short stacking energy: -322.165 Base-Backbone interact. energy: -0.802 local terms energy: -303.486421 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -90.531 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1019.440372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.440372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.020502 (E_RNA) where: Base-Base interactions energy: -698.836 where: short stacking energy: -330.208 Base-Backbone interact. energy: -0.619 local terms energy: -320.565108 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -49.756 tors. eta vs tors. theta energy: -96.068 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -956.925776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.925776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.724456 (E_RNA) where: Base-Base interactions energy: -660.387 where: short stacking energy: -293.303 Base-Backbone interact. energy: -0.541 local terms energy: -296.796816 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -82.292 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -943.633138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.633138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.993742 (E_RNA) where: Base-Base interactions energy: -653.760 where: short stacking energy: -279.867 Base-Backbone interact. energy: -1.875 local terms energy: -288.358856 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -76.693 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -830.406606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.406606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.154887 (E_RNA) where: Base-Base interactions energy: -589.223 where: short stacking energy: -252.003 Base-Backbone interact. energy: 0.374 local terms energy: -245.305676 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -67.312 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -851.236130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.236130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.912251 (E_RNA) where: Base-Base interactions energy: -605.717 where: short stacking energy: -252.324 Base-Backbone interact. energy: -0.774 local terms energy: -245.420659 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -72.893 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1159.738672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.738672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.101056 (E_RNA) where: Base-Base interactions energy: -795.133 where: short stacking energy: -368.501 Base-Backbone interact. energy: -1.089 local terms energy: -363.878918 where: bonds (distance) C4'-P energy: -68.042 bonds (distance) P-C4' energy: -70.046 flat angles C4'-P-C4' energy: -72.441 flat angles P-C4'-P energy: -49.749 tors. eta vs tors. theta energy: -103.601 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1118.300844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.300844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.916581 (E_RNA) where: Base-Base interactions energy: -757.666 where: short stacking energy: -367.038 Base-Backbone interact. energy: 1.888 local terms energy: -363.138492 where: bonds (distance) C4'-P energy: -67.072 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -76.864 flat angles P-C4'-P energy: -50.059 tors. eta vs tors. theta energy: -108.441 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1076.021304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.021304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.002983 (E_RNA) where: Base-Base interactions energy: -740.459 where: short stacking energy: -328.509 Base-Backbone interact. energy: 1.725 local terms energy: -338.269230 where: bonds (distance) C4'-P energy: -66.525 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -90.790 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1068.876149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.876149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.374888 (E_RNA) where: Base-Base interactions energy: -720.364 where: short stacking energy: -339.160 Base-Backbone interact. energy: -0.618 local terms energy: -348.393219 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -102.331 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1046.673384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.673384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.041665 (E_RNA) where: Base-Base interactions energy: -716.381 where: short stacking energy: -328.089 Base-Backbone interact. energy: -0.777 local terms energy: -329.883321 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -62.361 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -50.819 tors. eta vs tors. theta energy: -89.753 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1005.930587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.930587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.489114 (E_RNA) where: Base-Base interactions energy: -691.406 where: short stacking energy: -327.090 Base-Backbone interact. energy: -1.101 local terms energy: -313.982161 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -64.690 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -94.792 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -973.454774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.454774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.383365 (E_RNA) where: Base-Base interactions energy: -664.904 where: short stacking energy: -296.649 Base-Backbone interact. energy: -1.252 local terms energy: -309.228133 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -61.669 flat angles C4'-P-C4' energy: -68.394 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -91.533 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -946.389234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.389234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.918810 (E_RNA) where: Base-Base interactions energy: -660.311 where: short stacking energy: -295.548 Base-Backbone interact. energy: -1.006 local terms energy: -285.601856 where: bonds (distance) C4'-P energy: -62.879 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -81.222 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -843.750790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.750790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.658607 (E_RNA) where: Base-Base interactions energy: -568.977 where: short stacking energy: -252.963 Base-Backbone interact. energy: -1.654 local terms energy: -278.027734 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -71.939 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -853.678320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.678320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.714063 (E_RNA) where: Base-Base interactions energy: -603.443 where: short stacking energy: -262.054 Base-Backbone interact. energy: 0.705 local terms energy: -251.975963 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -69.736 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1163.955579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.955579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.503673 (E_RNA) where: Base-Base interactions energy: -795.792 where: short stacking energy: -372.000 Base-Backbone interact. energy: 1.051 local terms energy: -369.762539 where: bonds (distance) C4'-P energy: -64.674 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -76.175 flat angles P-C4'-P energy: -57.005 tors. eta vs tors. theta energy: -104.827 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1111.186361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.186361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.502017 (E_RNA) where: Base-Base interactions energy: -754.093 where: short stacking energy: -359.268 Base-Backbone interact. energy: -1.554 local terms energy: -355.855572 where: bonds (distance) C4'-P energy: -65.381 bonds (distance) P-C4' energy: -65.054 flat angles C4'-P-C4' energy: -73.444 flat angles P-C4'-P energy: -49.967 tors. eta vs tors. theta energy: -102.009 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1067.154896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.154896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.123552 (E_RNA) where: Base-Base interactions energy: -745.916 where: short stacking energy: -330.223 Base-Backbone interact. energy: -0.360 local terms energy: -322.847833 where: bonds (distance) C4'-P energy: -67.038 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -66.013 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -88.582 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1062.561580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.561580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.608556 (E_RNA) where: Base-Base interactions energy: -722.272 where: short stacking energy: -337.457 Base-Backbone interact. energy: -0.804 local terms energy: -340.532686 where: bonds (distance) C4'-P energy: -65.206 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -74.259 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -98.409 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1052.712951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.712951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.193442 (E_RNA) where: Base-Base interactions energy: -731.894 where: short stacking energy: -332.466 Base-Backbone interact. energy: 0.460 local terms energy: -321.759047 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -70.003 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -94.668 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1012.599762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.599762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.117420 (E_RNA) where: Base-Base interactions energy: -705.165 where: short stacking energy: -306.350 Base-Backbone interact. energy: -0.497 local terms energy: -307.455075 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -91.410 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -942.839743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.839743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.198638 (E_RNA) where: Base-Base interactions energy: -645.726 where: short stacking energy: -282.654 Base-Backbone interact. energy: -0.368 local terms energy: -297.105012 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -86.421 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -897.258039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.258039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.549065 (E_RNA) where: Base-Base interactions energy: -632.991 where: short stacking energy: -271.326 Base-Backbone interact. energy: 4.591 local terms energy: -269.149651 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -68.274 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -839.526394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.526394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.583499 (E_RNA) where: Base-Base interactions energy: -577.607 where: short stacking energy: -244.291 Base-Backbone interact. energy: -0.565 local terms energy: -264.410973 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -66.899 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: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -839.444353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.444353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.970247 (E_RNA) where: Base-Base interactions energy: -570.658 where: short stacking energy: -232.012 Base-Backbone interact. energy: 0.806 local terms energy: -272.119018 where: bonds (distance) C4'-P energy: -60.058 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -61.058 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: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1147.409592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.409592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.748038 (E_RNA) where: Base-Base interactions energy: -784.242 where: short stacking energy: -362.929 Base-Backbone interact. energy: -0.645 local terms energy: -362.861160 where: bonds (distance) C4'-P energy: -67.424 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -53.335 tors. eta vs tors. theta energy: -100.973 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1115.128256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.128256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.407211 (E_RNA) where: Base-Base interactions energy: -767.110 where: short stacking energy: -346.586 Base-Backbone interact. energy: -0.154 local terms energy: -348.142432 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -75.357 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -107.249 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1077.540028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.540028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.024294 (E_RNA) where: Base-Base interactions energy: -735.445 where: short stacking energy: -342.326 Base-Backbone interact. energy: -0.340 local terms energy: -342.239634 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -68.773 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -103.786 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1051.538442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.538442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.717009 (E_RNA) where: Base-Base interactions energy: -719.394 where: short stacking energy: -313.000 Base-Backbone interact. energy: -0.465 local terms energy: -334.858210 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -87.340 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1049.746998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.746998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.275223 (E_RNA) where: Base-Base interactions energy: -722.487 where: short stacking energy: -332.458 Base-Backbone interact. energy: 1.590 local terms energy: -329.377712 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -65.349 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -97.445 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1020.874400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.874400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.249546 (E_RNA) where: Base-Base interactions energy: -703.528 where: short stacking energy: -313.787 Base-Backbone interact. energy: -1.508 local terms energy: -316.212909 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -90.891 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -988.638315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.638315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.031070 (E_RNA) where: Base-Base interactions energy: -671.902 where: short stacking energy: -302.223 Base-Backbone interact. energy: 0.604 local terms energy: -317.732845 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -67.178 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -91.082 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -906.565840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.565840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.101769 (E_RNA) where: Base-Base interactions energy: -620.910 where: short stacking energy: -266.080 Base-Backbone interact. energy: 2.136 local terms energy: -289.328146 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -63.717 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -869.689338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.689338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.196283 (E_RNA) where: Base-Base interactions energy: -598.834 where: short stacking energy: -257.646 Base-Backbone interact. energy: -0.116 local terms energy: -273.246021 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -806.722874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.722874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.569098 (E_RNA) where: Base-Base interactions energy: -536.180 where: short stacking energy: -212.654 Base-Backbone interact. energy: 0.305 local terms energy: -273.693852 where: bonds (distance) C4'-P energy: -61.059 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1147.431179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.431179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.866315 (E_RNA) where: Base-Base interactions energy: -775.712 where: short stacking energy: -363.815 Base-Backbone interact. energy: 0.208 local terms energy: -372.362392 where: bonds (distance) C4'-P energy: -62.672 bonds (distance) P-C4' energy: -70.702 flat angles C4'-P-C4' energy: -76.380 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -103.512 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1100.116560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.116560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.540695 (E_RNA) where: Base-Base interactions energy: -746.677 where: short stacking energy: -351.744 Base-Backbone interact. energy: 0.053 local terms energy: -353.916127 where: bonds (distance) C4'-P energy: -62.121 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -73.243 flat angles P-C4'-P energy: -52.068 tors. eta vs tors. theta energy: -101.149 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1098.595213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.595213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.866064 (E_RNA) where: Base-Base interactions energy: -751.130 where: short stacking energy: -334.822 Base-Backbone interact. energy: -0.374 local terms energy: -347.361677 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -74.567 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -96.035 Dist. restrs. and SS energy: 0.271 (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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1058.532747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.532747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.219696 (E_RNA) where: Base-Base interactions energy: -737.613 where: short stacking energy: -328.342 Base-Backbone interact. energy: -1.265 local terms energy: -320.341041 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -61.060 flat angles C4'-P-C4' energy: -65.942 flat angles P-C4'-P energy: -48.635 tors. eta vs tors. theta energy: -91.812 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: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1027.934929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.934929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.558595 (E_RNA) where: Base-Base interactions energy: -705.300 where: short stacking energy: -317.860 Base-Backbone interact. energy: 0.437 local terms energy: -323.695718 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -90.763 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1011.969753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.969753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.221456 (E_RNA) where: Base-Base interactions energy: -714.474 where: short stacking energy: -311.686 Base-Backbone interact. energy: 1.141 local terms energy: -301.888018 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -62.344 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -89.490 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: 329 Temperature: 1.200000 Total energy: -946.008082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.008082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.551371 (E_RNA) where: Base-Base interactions energy: -650.155 where: short stacking energy: -314.083 Base-Backbone interact. energy: 0.322 local terms energy: -296.717755 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -43.547 tors. eta vs tors. theta energy: -85.428 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -890.991006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.991006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.552471 (E_RNA) where: Base-Base interactions energy: -607.187 where: short stacking energy: -257.124 Base-Backbone interact. energy: -1.215 local terms energy: -283.150963 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -900.898458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.898458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.473669 (E_RNA) where: Base-Base interactions energy: -606.730 where: short stacking energy: -275.166 Base-Backbone interact. energy: -1.556 local terms energy: -293.187135 where: bonds (distance) C4'-P energy: -64.262 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -71.556 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -812.916955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.916955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.619037 (E_RNA) where: Base-Base interactions energy: -568.488 where: short stacking energy: -249.972 Base-Backbone interact. energy: -1.840 local terms energy: -244.290999 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -68.826 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1130.521560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.521560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.663463 (E_RNA) where: Base-Base interactions energy: -763.170 where: short stacking energy: -348.378 Base-Backbone interact. energy: -0.872 local terms energy: -366.620527 where: bonds (distance) C4'-P energy: -69.444 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -79.614 flat angles P-C4'-P energy: -52.812 tors. eta vs tors. theta energy: -100.615 Dist. restrs. and SS energy: 0.142 (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: 330 Temperature: 0.950000 Total energy: -1118.687346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.687346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.971195 (E_RNA) where: Base-Base interactions energy: -757.848 where: short stacking energy: -352.787 Base-Backbone interact. energy: 0.841 local terms energy: -361.963615 where: bonds (distance) C4'-P energy: -64.376 bonds (distance) P-C4' energy: -64.380 flat angles C4'-P-C4' energy: -75.399 flat angles P-C4'-P energy: -54.536 tors. eta vs tors. theta energy: -103.272 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1097.981690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.981690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.508404 (E_RNA) where: Base-Base interactions energy: -765.380 where: short stacking energy: -360.794 Base-Backbone interact. energy: -0.200 local terms energy: -332.928273 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -78.046 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -102.395 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1043.267875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.267875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.481466 (E_RNA) where: Base-Base interactions energy: -724.730 where: short stacking energy: -311.494 Base-Backbone interact. energy: -2.309 local terms energy: -318.442031 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -89.826 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1041.344031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.344031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.741841 (E_RNA) where: Base-Base interactions energy: -723.712 where: short stacking energy: -342.530 Base-Backbone interact. energy: 1.912 local terms energy: -319.941028 where: bonds (distance) C4'-P energy: -61.340 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -100.222 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1028.032236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.032236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.132021 (E_RNA) where: Base-Base interactions energy: -698.939 where: short stacking energy: -312.179 Base-Backbone interact. energy: -0.376 local terms energy: -329.817184 where: bonds (distance) C4'-P energy: -68.438 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -66.729 flat angles P-C4'-P energy: -51.357 tors. eta vs tors. theta energy: -93.473 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -979.673000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.673000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.006404 (E_RNA) where: Base-Base interactions energy: -670.267 where: short stacking energy: -301.202 Base-Backbone interact. energy: -0.699 local terms energy: -309.040161 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -69.662 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -87.960 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -877.352971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.352971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.805667 (E_RNA) where: Base-Base interactions energy: -605.351 where: short stacking energy: -257.582 Base-Backbone interact. energy: 1.400 local terms energy: -273.854192 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -66.787 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -881.689178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.689178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.225084 (E_RNA) where: Base-Base interactions energy: -583.537 where: short stacking energy: -247.780 Base-Backbone interact. energy: 1.480 local terms energy: -300.168493 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -54.921 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -773.902415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.902415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.863098 (E_RNA) where: Base-Base interactions energy: -506.526 where: short stacking energy: -221.756 Base-Backbone interact. energy: -1.525 local terms energy: -269.812207 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 3.961 (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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1145.468030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.468030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.923940 (E_RNA) where: Base-Base interactions energy: -790.504 where: short stacking energy: -357.212 Base-Backbone interact. energy: -1.083 local terms energy: -354.337225 where: bonds (distance) C4'-P energy: -64.161 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -75.649 flat angles P-C4'-P energy: -51.468 tors. eta vs tors. theta energy: -98.415 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1141.448387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.448387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.773364 (E_RNA) where: Base-Base interactions energy: -777.909 where: short stacking energy: -358.556 Base-Backbone interact. energy: -0.115 local terms energy: -363.748801 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -78.737 flat angles P-C4'-P energy: -54.534 tors. eta vs tors. theta energy: -109.227 Dist. restrs. and SS energy: 0.325 (S_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: 331 Temperature: 1.000000 Total energy: -1116.030515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.030515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.559155 (E_RNA) where: Base-Base interactions energy: -761.488 where: short stacking energy: -359.682 Base-Backbone interact. energy: -0.123 local terms energy: -354.949031 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -80.532 flat angles P-C4'-P energy: -49.555 tors. eta vs tors. theta energy: -108.384 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1056.838461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.838461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.345616 (E_RNA) where: Base-Base interactions energy: -719.914 where: short stacking energy: -330.618 Base-Backbone interact. energy: 0.382 local terms energy: -337.813416 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -65.204 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -48.889 tors. eta vs tors. theta energy: -99.729 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1042.713931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.713931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.051217 (E_RNA) where: Base-Base interactions energy: -743.147 where: short stacking energy: -325.364 Base-Backbone interact. energy: -0.028 local terms energy: -299.876649 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -94.097 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1026.370457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.370457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.938615 (E_RNA) where: Base-Base interactions energy: -696.667 where: short stacking energy: -308.050 Base-Backbone interact. energy: 0.027 local terms energy: -330.298898 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -57.702 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -96.633 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -977.381831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.381831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.904407 (E_RNA) where: Base-Base interactions energy: -664.782 where: short stacking energy: -293.332 Base-Backbone interact. energy: -0.781 local terms energy: -312.341728 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -88.396 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -900.814319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.814319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.792623 (E_RNA) where: Base-Base interactions energy: -626.944 where: short stacking energy: -295.525 Base-Backbone interact. energy: 1.270 local terms energy: -276.118216 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -84.451 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -892.935212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.935212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.109524 (E_RNA) where: Base-Base interactions energy: -632.706 where: short stacking energy: -287.269 Base-Backbone interact. energy: 3.632 local terms energy: -265.035592 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -77.318 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: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -799.716999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.716999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.755829 (E_RNA) where: Base-Base interactions energy: -562.093 where: short stacking energy: -241.910 Base-Backbone interact. energy: -1.220 local terms energy: -238.442960 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1137.696967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.696967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.270060 (E_RNA) where: Base-Base interactions energy: -775.153 where: short stacking energy: -350.100 Base-Backbone interact. energy: -0.214 local terms energy: -362.902959 where: bonds (distance) C4'-P energy: -63.876 bonds (distance) P-C4' energy: -67.087 flat angles C4'-P-C4' energy: -76.711 flat angles P-C4'-P energy: -56.171 tors. eta vs tors. theta energy: -99.059 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1126.766615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.766615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.157302 (E_RNA) where: Base-Base interactions energy: -759.741 where: short stacking energy: -362.326 Base-Backbone interact. energy: -0.074 local terms energy: -367.342814 where: bonds (distance) C4'-P energy: -65.643 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -80.802 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -108.757 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1100.851763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.851763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.462880 (E_RNA) where: Base-Base interactions energy: -757.766 where: short stacking energy: -370.843 Base-Backbone interact. energy: -0.728 local terms energy: -342.969307 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -64.568 flat angles P-C4'-P energy: -50.345 tors. eta vs tors. theta energy: -109.220 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1056.049864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.049864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.457269 (E_RNA) where: Base-Base interactions energy: -718.122 where: short stacking energy: -315.181 Base-Backbone interact. energy: -0.237 local terms energy: -338.098319 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -75.346 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -95.012 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1024.125157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.125157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.368371 (E_RNA) where: Base-Base interactions energy: -714.984 where: short stacking energy: -309.889 Base-Backbone interact. energy: -0.640 local terms energy: -308.744275 where: bonds (distance) C4'-P energy: -61.201 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -86.451 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -973.062183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.062183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.172518 (E_RNA) where: Base-Base interactions energy: -673.658 where: short stacking energy: -310.708 Base-Backbone interact. energy: 0.010 local terms energy: -301.525414 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -49.199 tors. eta vs tors. theta energy: -81.841 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -966.858328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.858328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.501227 (E_RNA) where: Base-Base interactions energy: -667.536 where: short stacking energy: -307.640 Base-Backbone interact. energy: -0.839 local terms energy: -299.125917 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -88.816 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -928.759890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.759890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.650493 (E_RNA) where: Base-Base interactions energy: -652.031 where: short stacking energy: -294.194 Base-Backbone interact. energy: 0.026 local terms energy: -277.645373 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -60.390 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -88.411 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -848.493926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.493926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.264125 (E_RNA) where: Base-Base interactions energy: -598.505 where: short stacking energy: -260.094 Base-Backbone interact. energy: 1.950 local terms energy: -255.709126 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -47.519 tors. eta vs tors. theta energy: -71.253 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -800.068346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.068346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.865410 (E_RNA) where: Base-Base interactions energy: -536.137 where: short stacking energy: -243.453 Base-Backbone interact. energy: -0.271 local terms energy: -271.456767 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -63.177 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -69.766 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: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1141.936381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.936381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.416128 (E_RNA) where: Base-Base interactions energy: -785.497 where: short stacking energy: -358.460 Base-Backbone interact. energy: -0.632 local terms energy: -356.287067 where: bonds (distance) C4'-P energy: -62.965 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -76.622 flat angles P-C4'-P energy: -57.283 tors. eta vs tors. theta energy: -97.216 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1112.664469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.664469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.360477 (E_RNA) where: Base-Base interactions energy: -756.683 where: short stacking energy: -336.295 Base-Backbone interact. energy: -1.485 local terms energy: -355.193212 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -79.196 flat angles P-C4'-P energy: -55.450 tors. eta vs tors. theta energy: -94.381 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1099.080177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.080177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.332699 (E_RNA) where: Base-Base interactions energy: -746.175 where: short stacking energy: -348.549 Base-Backbone interact. energy: -0.435 local terms energy: -352.722835 where: bonds (distance) C4'-P energy: -60.069 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -74.913 flat angles P-C4'-P energy: -49.836 tors. eta vs tors. theta energy: -103.242 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1069.671873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.671873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.167514 (E_RNA) where: Base-Base interactions energy: -718.598 where: short stacking energy: -333.900 Base-Backbone interact. energy: -0.703 local terms energy: -350.866789 where: bonds (distance) C4'-P energy: -68.843 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -50.333 tors. eta vs tors. theta energy: -98.895 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1010.784875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.784875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.071606 (E_RNA) where: Base-Base interactions energy: -679.907 where: short stacking energy: -289.829 Base-Backbone interact. energy: -0.530 local terms energy: -330.634707 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -49.896 tors. eta vs tors. theta energy: -84.157 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1014.059316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.059316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.314625 (E_RNA) where: Base-Base interactions energy: -690.547 where: short stacking energy: -302.655 Base-Backbone interact. energy: -0.692 local terms energy: -323.075120 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -71.962 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -93.887 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -996.364427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.364427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.664685 (E_RNA) where: Base-Base interactions energy: -682.767 where: short stacking energy: -306.659 Base-Backbone interact. energy: -1.566 local terms energy: -312.331648 where: bonds (distance) C4'-P energy: -65.586 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -81.951 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -957.132554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.132554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.795736 (E_RNA) where: Base-Base interactions energy: -667.441 where: short stacking energy: -300.108 Base-Backbone interact. energy: -0.794 local terms energy: -289.560638 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -79.618 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -869.784056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.784056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.662764 (E_RNA) where: Base-Base interactions energy: -597.679 where: short stacking energy: -256.231 Base-Backbone interact. energy: -1.862 local terms energy: -272.121433 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -65.929 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: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -791.088885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.088885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.543424 (E_RNA) where: Base-Base interactions energy: -534.689 where: short stacking energy: -233.542 Base-Backbone interact. energy: -1.486 local terms energy: -260.368186 where: bonds (distance) C4'-P energy: -66.834 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -59.654 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1128.242295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.242295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.502503 (E_RNA) where: Base-Base interactions energy: -775.193 where: short stacking energy: -362.626 Base-Backbone interact. energy: -0.676 local terms energy: -352.634062 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -66.559 flat angles C4'-P-C4' energy: -75.598 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -96.586 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1103.962610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.962610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.286690 (E_RNA) where: Base-Base interactions energy: -760.093 where: short stacking energy: -335.849 Base-Backbone interact. energy: -0.759 local terms energy: -343.435292 where: bonds (distance) C4'-P energy: -59.621 bonds (distance) P-C4' energy: -70.096 flat angles C4'-P-C4' energy: -74.137 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -94.400 Dist. restrs. and SS energy: 0.324 (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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1072.104628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.104628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.522917 (E_RNA) where: Base-Base interactions energy: -749.469 where: short stacking energy: -362.661 Base-Backbone interact. energy: -0.084 local terms energy: -322.969701 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -73.205 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -101.907 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1066.072200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.072200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.411759 (E_RNA) where: Base-Base interactions energy: -736.901 where: short stacking energy: -339.170 Base-Backbone interact. energy: -0.584 local terms energy: -328.926371 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -65.031 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -92.839 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1031.556624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.556624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.966499 (E_RNA) where: Base-Base interactions energy: -715.522 where: short stacking energy: -330.931 Base-Backbone interact. energy: -0.755 local terms energy: -315.689990 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -68.754 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -93.433 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1005.286021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.286021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.792436 (E_RNA) where: Base-Base interactions energy: -705.862 where: short stacking energy: -312.201 Base-Backbone interact. energy: -2.007 local terms energy: -297.922773 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -85.516 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -973.218427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.218427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.920457 (E_RNA) where: Base-Base interactions energy: -677.316 where: short stacking energy: -300.477 Base-Backbone interact. energy: 0.785 local terms energy: -297.389862 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -87.850 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -947.708841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.708841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.092396 (E_RNA) where: Base-Base interactions energy: -658.200 where: short stacking energy: -285.106 Base-Backbone interact. energy: -1.588 local terms energy: -288.303698 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -63.457 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -75.997 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -835.512694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.512694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.463796 (E_RNA) where: Base-Base interactions energy: -591.013 where: short stacking energy: -238.466 Base-Backbone interact. energy: 2.187 local terms energy: -252.638159 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -824.174513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.174513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.191910 (E_RNA) where: Base-Base interactions energy: -584.722 where: short stacking energy: -258.303 Base-Backbone interact. energy: -0.620 local terms energy: -241.849358 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -66.299 Dist. restrs. and SS energy: 3.017 (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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1138.860596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.860596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.446679 (E_RNA) where: Base-Base interactions energy: -773.164 where: short stacking energy: -352.429 Base-Backbone interact. energy: -0.295 local terms energy: -365.987969 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -70.513 flat angles C4'-P-C4' energy: -73.817 flat angles P-C4'-P energy: -52.804 tors. eta vs tors. theta energy: -103.314 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1119.319033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.319033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.613315 (E_RNA) where: Base-Base interactions energy: -767.144 where: short stacking energy: -350.715 Base-Backbone interact. energy: 0.701 local terms energy: -353.170234 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -68.269 flat angles C4'-P-C4' energy: -73.495 flat angles P-C4'-P energy: -53.326 tors. eta vs tors. theta energy: -96.343 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1081.844649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.844649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.394230 (E_RNA) where: Base-Base interactions energy: -741.059 where: short stacking energy: -353.315 Base-Backbone interact. energy: -0.590 local terms energy: -340.745119 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -55.006 tors. eta vs tors. theta energy: -95.287 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1041.936527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.936527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.431227 (E_RNA) where: Base-Base interactions energy: -699.969 where: short stacking energy: -326.491 Base-Backbone interact. energy: -0.423 local terms energy: -342.038437 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -62.319 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -100.802 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1016.176085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.176085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.509356 (E_RNA) where: Base-Base interactions energy: -702.157 where: short stacking energy: -328.236 Base-Backbone interact. energy: -1.441 local terms energy: -312.910925 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -63.843 flat angles P-C4'-P energy: -46.281 tors. eta vs tors. theta energy: -90.991 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1014.856430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.856430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.668274 (E_RNA) where: Base-Base interactions energy: -699.587 where: short stacking energy: -327.375 Base-Backbone interact. energy: -0.384 local terms energy: -315.696355 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -66.028 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -99.672 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -967.156720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.156720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.981944 (E_RNA) where: Base-Base interactions energy: -678.097 where: short stacking energy: -298.982 Base-Backbone interact. energy: -0.226 local terms energy: -289.658989 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -82.391 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -928.247302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.247302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.742901 (E_RNA) where: Base-Base interactions energy: -656.819 where: short stacking energy: -292.425 Base-Backbone interact. energy: -0.453 local terms energy: -271.471248 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -79.948 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -831.458975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.458975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.887532 (E_RNA) where: Base-Base interactions energy: -585.255 where: short stacking energy: -246.448 Base-Backbone interact. energy: -0.908 local terms energy: -246.724441 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -854.797674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.797674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.738658 (E_RNA) where: Base-Base interactions energy: -589.352 where: short stacking energy: -261.523 Base-Backbone interact. energy: 0.863 local terms energy: -267.250265 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1147.682696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.682696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.736588 (E_RNA) where: Base-Base interactions energy: -793.703 where: short stacking energy: -355.148 Base-Backbone interact. energy: -0.285 local terms energy: -353.749066 where: bonds (distance) C4'-P energy: -67.407 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -66.769 flat angles P-C4'-P energy: -60.784 tors. eta vs tors. theta energy: -95.523 Dist. restrs. and SS energy: 0.054 (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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1124.629011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.629011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.226311 (E_RNA) where: Base-Base interactions energy: -781.845 where: short stacking energy: -356.943 Base-Backbone interact. energy: -1.073 local terms energy: -342.308023 where: bonds (distance) C4'-P energy: -59.233 bonds (distance) P-C4' energy: -66.102 flat angles C4'-P-C4' energy: -73.297 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -97.048 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1094.437043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.437043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.713426 (E_RNA) where: Base-Base interactions energy: -756.506 where: short stacking energy: -357.387 Base-Backbone interact. energy: -0.599 local terms energy: -337.608467 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -71.120 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -99.264 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1067.866950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.866950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.026858 (E_RNA) where: Base-Base interactions energy: -732.630 where: short stacking energy: -333.993 Base-Backbone interact. energy: -0.854 local terms energy: -334.542594 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -58.615 flat angles C4'-P-C4' energy: -67.466 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -96.441 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1017.162841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.162841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.856723 (E_RNA) where: Base-Base interactions energy: -686.404 where: short stacking energy: -303.962 Base-Backbone interact. energy: -0.590 local terms energy: -330.862735 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -69.942 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -93.999 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1003.456405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.456405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.265257 (E_RNA) where: Base-Base interactions energy: -686.753 where: short stacking energy: -322.995 Base-Backbone interact. energy: -0.370 local terms energy: -317.143024 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -59.043 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -88.709 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -933.117511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.117511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.947948 (E_RNA) where: Base-Base interactions energy: -643.246 where: short stacking energy: -282.698 Base-Backbone interact. energy: -0.249 local terms energy: -290.452518 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -64.451 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -81.361 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -920.145800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.145800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.256907 (E_RNA) where: Base-Base interactions energy: -634.201 where: short stacking energy: -280.752 Base-Backbone interact. energy: -1.432 local terms energy: -285.623377 where: bonds (distance) C4'-P energy: -58.929 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -80.773 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -841.050435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.050435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.535236 (E_RNA) where: Base-Base interactions energy: -562.073 where: short stacking energy: -229.257 Base-Backbone interact. energy: 0.290 local terms energy: -282.752808 where: bonds (distance) C4'-P energy: -59.389 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -72.407 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -824.529528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.529528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.562394 (E_RNA) where: Base-Base interactions energy: -565.060 where: short stacking energy: -235.681 Base-Backbone interact. energy: 0.540 local terms energy: -262.042213 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1123.184252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.184252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.583330 (E_RNA) where: Base-Base interactions energy: -778.505 where: short stacking energy: -357.982 Base-Backbone interact. energy: -1.187 local terms energy: -343.891832 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -68.027 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -104.256 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1107.121995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.121995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.720680 (E_RNA) where: Base-Base interactions energy: -760.757 where: short stacking energy: -354.407 Base-Backbone interact. energy: -0.186 local terms energy: -346.777099 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -73.185 flat angles P-C4'-P energy: -52.499 tors. eta vs tors. theta energy: -101.771 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1105.422259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.422259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.067139 (E_RNA) where: Base-Base interactions energy: -758.421 where: short stacking energy: -348.311 Base-Backbone interact. energy: -0.913 local terms energy: -347.733124 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -65.036 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -101.076 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1062.641667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.641667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.648877 (E_RNA) where: Base-Base interactions energy: -730.910 where: short stacking energy: -350.889 Base-Backbone interact. energy: 0.405 local terms energy: -333.143521 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -72.226 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -98.557 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1027.040752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.040752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.720235 (E_RNA) where: Base-Base interactions energy: -710.299 where: short stacking energy: -325.457 Base-Backbone interact. energy: 0.736 local terms energy: -318.156668 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -101.043 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -969.093647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.093647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.742735 (E_RNA) where: Base-Base interactions energy: -666.537 where: short stacking energy: -313.007 Base-Backbone interact. energy: -1.806 local terms energy: -301.399750 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -69.877 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -77.109 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -964.704986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.704986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.539337 (E_RNA) where: Base-Base interactions energy: -673.844 where: short stacking energy: -296.312 Base-Backbone interact. energy: -0.138 local terms energy: -291.556718 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -62.977 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -78.993 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -924.810166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.810166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.427096 (E_RNA) where: Base-Base interactions energy: -630.521 where: short stacking energy: -287.829 Base-Backbone interact. energy: -0.795 local terms energy: -294.111604 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -83.169 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -848.778496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.778496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.357011 (E_RNA) where: Base-Base interactions energy: -593.259 where: short stacking energy: -238.549 Base-Backbone interact. energy: -1.473 local terms energy: -254.625383 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -55.796 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -878.032358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.032358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.409766 (E_RNA) where: Base-Base interactions energy: -620.600 where: short stacking energy: -271.877 Base-Backbone interact. energy: 0.146 local terms energy: -258.955515 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -69.153 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1135.799245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.799245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.300190 (E_RNA) where: Base-Base interactions energy: -763.161 where: short stacking energy: -366.351 Base-Backbone interact. energy: -0.392 local terms energy: -372.746357 where: bonds (distance) C4'-P energy: -69.544 bonds (distance) P-C4' energy: -72.424 flat angles C4'-P-C4' energy: -69.128 flat angles P-C4'-P energy: -53.593 tors. eta vs tors. theta energy: -108.057 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1127.610928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.610928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.077643 (E_RNA) where: Base-Base interactions energy: -782.932 where: short stacking energy: -359.884 Base-Backbone interact. energy: -0.359 local terms energy: -344.787568 where: bonds (distance) C4'-P energy: -58.310 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -73.539 flat angles P-C4'-P energy: -54.512 tors. eta vs tors. theta energy: -99.994 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1085.749488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.749488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.843455 (E_RNA) where: Base-Base interactions energy: -730.142 where: short stacking energy: -331.039 Base-Backbone interact. energy: -0.552 local terms energy: -356.149306 where: bonds (distance) C4'-P energy: -62.629 bonds (distance) P-C4' energy: -65.019 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -54.699 tors. eta vs tors. theta energy: -96.685 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1082.611132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.611132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.079559 (E_RNA) where: Base-Base interactions energy: -734.104 where: short stacking energy: -350.684 Base-Backbone interact. energy: -1.262 local terms energy: -347.712615 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -62.228 flat angles C4'-P-C4' energy: -78.629 flat angles P-C4'-P energy: -51.664 tors. eta vs tors. theta energy: -104.260 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1020.813762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.813762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.764397 (E_RNA) where: Base-Base interactions energy: -700.986 where: short stacking energy: -323.624 Base-Backbone interact. energy: -0.934 local terms energy: -319.844036 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -52.311 tors. eta vs tors. theta energy: -88.961 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -970.032876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.032876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.841083 (E_RNA) where: Base-Base interactions energy: -670.241 where: short stacking energy: -299.654 Base-Backbone interact. energy: -1.140 local terms energy: -299.459982 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -67.788 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -82.448 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -916.920849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.920849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.785479 (E_RNA) where: Base-Base interactions energy: -644.867 where: short stacking energy: -291.269 Base-Backbone interact. energy: -1.498 local terms energy: -271.420646 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -67.396 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -76.485 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -948.600022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.600022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.612955 (E_RNA) where: Base-Base interactions energy: -651.031 where: short stacking energy: -299.465 Base-Backbone interact. energy: -0.115 local terms energy: -298.466934 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -92.093 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -842.710769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.710769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.323704 (E_RNA) where: Base-Base interactions energy: -576.718 where: short stacking energy: -258.064 Base-Backbone interact. energy: 4.008 local terms energy: -271.614226 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -76.335 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -866.760580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.760580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.989533 (E_RNA) where: Base-Base interactions energy: -618.553 where: short stacking energy: -289.909 Base-Backbone interact. energy: 1.678 local terms energy: -251.114180 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -78.390 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1134.963355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.963355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.123080 (E_RNA) where: Base-Base interactions energy: -767.487 where: short stacking energy: -374.261 Base-Backbone interact. energy: -0.081 local terms energy: -367.555275 where: bonds (distance) C4'-P energy: -62.442 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -74.123 flat angles P-C4'-P energy: -56.790 tors. eta vs tors. theta energy: -113.634 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1114.719671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.719671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.919306 (E_RNA) where: Base-Base interactions energy: -759.564 where: short stacking energy: -340.025 Base-Backbone interact. energy: 0.012 local terms energy: -355.367684 where: bonds (distance) C4'-P energy: -61.747 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -78.798 flat angles P-C4'-P energy: -57.596 tors. eta vs tors. theta energy: -99.562 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1099.423216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.423216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.516016 (E_RNA) where: Base-Base interactions energy: -740.166 where: short stacking energy: -335.380 Base-Backbone interact. energy: -0.773 local terms energy: -358.577289 where: bonds (distance) C4'-P energy: -69.479 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -75.909 flat angles P-C4'-P energy: -50.437 tors. eta vs tors. theta energy: -101.385 Dist. restrs. and SS energy: 0.093 (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: 339 Temperature: 1.050000 Total energy: -1069.937060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.937060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.334638 (E_RNA) where: Base-Base interactions energy: -726.966 where: short stacking energy: -330.668 Base-Backbone interact. energy: 0.082 local terms energy: -343.450296 where: bonds (distance) C4'-P energy: -65.836 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -94.315 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1033.544758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.544758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.389148 (E_RNA) where: Base-Base interactions energy: -715.976 where: short stacking energy: -327.202 Base-Backbone interact. energy: -0.911 local terms energy: -317.502124 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -90.563 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -973.339946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.339946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.625370 (E_RNA) where: Base-Base interactions energy: -681.349 where: short stacking energy: -302.620 Base-Backbone interact. energy: -0.138 local terms energy: -292.138403 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -62.464 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -83.348 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -946.984378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.984378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.456439 (E_RNA) where: Base-Base interactions energy: -649.751 where: short stacking energy: -282.020 Base-Backbone interact. energy: 1.243 local terms energy: -299.948113 where: bonds (distance) C4'-P energy: -59.789 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -64.243 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -71.184 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -920.066262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.066262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.840519 (E_RNA) where: Base-Base interactions energy: -620.777 where: short stacking energy: -272.688 Base-Backbone interact. energy: -0.441 local terms energy: -299.622216 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -80.995 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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -865.050204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.050204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.091217 (E_RNA) where: Base-Base interactions energy: -594.243 where: short stacking energy: -244.836 Base-Backbone interact. energy: -1.529 local terms energy: -270.319456 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -70.090 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -835.617954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.617954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.155501 (E_RNA) where: Base-Base interactions energy: -559.057 where: short stacking energy: -236.102 Base-Backbone interact. energy: -0.053 local terms energy: -278.045830 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1150.767657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.767657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.224248 (E_RNA) where: Base-Base interactions energy: -784.281 where: short stacking energy: -386.432 Base-Backbone interact. energy: -0.166 local terms energy: -366.777627 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -61.952 flat angles C4'-P-C4' energy: -73.568 flat angles P-C4'-P energy: -57.688 tors. eta vs tors. theta energy: -113.637 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1130.060864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.060864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.228981 (E_RNA) where: Base-Base interactions energy: -761.016 where: short stacking energy: -354.483 Base-Backbone interact. energy: -0.445 local terms energy: -368.767730 where: bonds (distance) C4'-P energy: -66.362 bonds (distance) P-C4' energy: -67.151 flat angles C4'-P-C4' energy: -71.901 flat angles P-C4'-P energy: -58.787 tors. eta vs tors. theta energy: -104.567 Dist. restrs. and SS energy: 0.168 (S_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: 340 Temperature: 1.000000 Total energy: -1080.350522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.350522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.595742 (E_RNA) where: Base-Base interactions energy: -762.185 where: short stacking energy: -341.893 Base-Backbone interact. energy: 0.116 local terms energy: -318.526828 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -73.061 flat angles P-C4'-P energy: -49.959 tors. eta vs tors. theta energy: -100.326 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1060.932582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.932582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.385631 (E_RNA) where: Base-Base interactions energy: -713.734 where: short stacking energy: -330.931 Base-Backbone interact. energy: -0.901 local terms energy: -346.750638 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -65.299 flat angles C4'-P-C4' energy: -76.223 flat angles P-C4'-P energy: -49.454 tors. eta vs tors. theta energy: -100.498 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1018.340230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.340230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.779780 (E_RNA) where: Base-Base interactions energy: -693.382 where: short stacking energy: -311.467 Base-Backbone interact. energy: -0.974 local terms energy: -324.424045 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -68.950 flat angles P-C4'-P energy: -45.735 tors. eta vs tors. theta energy: -87.184 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -967.237812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.237812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.621761 (E_RNA) where: Base-Base interactions energy: -669.656 where: short stacking energy: -279.892 Base-Backbone interact. energy: -0.254 local terms energy: -297.711485 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -80.972 Dist. restrs. and SS energy: 0.384 (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: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -967.539994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.539994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.965599 (E_RNA) where: Base-Base interactions energy: -683.258 where: short stacking energy: -309.423 Base-Backbone interact. energy: -0.714 local terms energy: -284.993860 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -60.773 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -77.594 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -943.649871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.649871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.233871 (E_RNA) where: Base-Base interactions energy: -646.164 where: short stacking energy: -296.943 Base-Backbone interact. energy: 5.300 local terms energy: -303.369084 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -59.358 flat angles C4'-P-C4' energy: -69.865 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -82.774 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -865.687710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.687710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.338274 (E_RNA) where: Base-Base interactions energy: -583.104 where: short stacking energy: -238.689 Base-Backbone interact. energy: 0.618 local terms energy: -285.852257 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -857.619831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.619831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.022074 (E_RNA) where: Base-Base interactions energy: -597.853 where: short stacking energy: -258.147 Base-Backbone interact. energy: 2.216 local terms energy: -263.384580 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1133.852762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.852762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.359909 (E_RNA) where: Base-Base interactions energy: -777.654 where: short stacking energy: -370.655 Base-Backbone interact. energy: -0.077 local terms energy: -356.629600 where: bonds (distance) C4'-P energy: -60.043 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -76.194 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -110.837 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1127.424617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.424617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.936756 (E_RNA) where: Base-Base interactions energy: -766.194 where: short stacking energy: -353.834 Base-Backbone interact. energy: -0.746 local terms energy: -360.995958 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -64.990 flat angles C4'-P-C4' energy: -80.422 flat angles P-C4'-P energy: -53.956 tors. eta vs tors. theta energy: -100.419 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1102.541398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.541398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.936209 (E_RNA) where: Base-Base interactions energy: -750.027 where: short stacking energy: -342.839 Base-Backbone interact. energy: -0.912 local terms energy: -351.997278 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -68.084 flat angles C4'-P-C4' energy: -73.484 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -99.433 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1032.214976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.214976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.605300 (E_RNA) where: Base-Base interactions energy: -718.252 where: short stacking energy: -330.806 Base-Backbone interact. energy: -1.106 local terms energy: -313.247638 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -74.919 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -84.098 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1035.137256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.137256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.562113 (E_RNA) where: Base-Base interactions energy: -710.565 where: short stacking energy: -316.729 Base-Backbone interact. energy: -0.547 local terms energy: -324.450162 where: bonds (distance) C4'-P energy: -64.912 bonds (distance) P-C4' energy: -60.675 flat angles C4'-P-C4' energy: -65.295 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -90.497 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -972.112507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.112507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.914060 (E_RNA) where: Base-Base interactions energy: -679.301 where: short stacking energy: -300.401 Base-Backbone interact. energy: -0.498 local terms energy: -294.115101 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -87.175 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -953.664983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.664983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.895345 (E_RNA) where: Base-Base interactions energy: -642.121 where: short stacking energy: -298.603 Base-Backbone interact. energy: 3.406 local terms energy: -315.180599 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -70.251 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -87.659 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -886.686021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.686021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.410842 (E_RNA) where: Base-Base interactions energy: -622.548 where: short stacking energy: -261.136 Base-Backbone interact. energy: 1.207 local terms energy: -266.069987 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -926.956384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.956384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.484753 (E_RNA) where: Base-Base interactions energy: -637.964 where: short stacking energy: -285.953 Base-Backbone interact. energy: -1.044 local terms energy: -288.476190 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -78.891 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -842.508614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.508614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.743980 (E_RNA) where: Base-Base interactions energy: -596.861 where: short stacking energy: -247.455 Base-Backbone interact. energy: 0.134 local terms energy: -252.016186 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1134.948669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.948669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.184009 (E_RNA) where: Base-Base interactions energy: -781.332 where: short stacking energy: -368.749 Base-Backbone interact. energy: -4.057 local terms energy: -349.795385 where: bonds (distance) C4'-P energy: -62.143 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -73.726 flat angles P-C4'-P energy: -50.496 tors. eta vs tors. theta energy: -109.605 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1134.903065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.903065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.171148 (E_RNA) where: Base-Base interactions energy: -777.741 where: short stacking energy: -343.113 Base-Backbone interact. energy: -2.282 local terms energy: -355.148047 where: bonds (distance) C4'-P energy: -68.730 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -73.291 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -105.862 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1102.920882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.920882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.723397 (E_RNA) where: Base-Base interactions energy: -751.295 where: short stacking energy: -366.226 Base-Backbone interact. energy: -0.880 local terms energy: -351.549226 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -72.230 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -111.121 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1044.766413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.766413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.946374 (E_RNA) where: Base-Base interactions energy: -718.760 where: short stacking energy: -343.872 Base-Backbone interact. energy: -0.477 local terms energy: -325.709064 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -68.985 flat angles P-C4'-P energy: -48.505 tors. eta vs tors. theta energy: -101.140 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1048.552536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.552536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.750342 (E_RNA) where: Base-Base interactions energy: -725.375 where: short stacking energy: -328.738 Base-Backbone interact. energy: -0.254 local terms energy: -323.121381 where: bonds (distance) C4'-P energy: -61.542 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -67.344 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -90.413 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1023.503465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.503465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.337389 (E_RNA) where: Base-Base interactions energy: -687.951 where: short stacking energy: -311.024 Base-Backbone interact. energy: -0.699 local terms energy: -335.687428 where: bonds (distance) C4'-P energy: -67.264 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -75.763 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -91.581 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -923.087325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.087325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.966750 (E_RNA) where: Base-Base interactions energy: -630.304 where: short stacking energy: -288.052 Base-Backbone interact. energy: 2.918 local terms energy: -296.579927 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -79.258 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -910.652876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.652876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.810428 (E_RNA) where: Base-Base interactions energy: -625.409 where: short stacking energy: -277.447 Base-Backbone interact. energy: -0.296 local terms energy: -288.105260 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -77.282 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -919.974881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.974881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.098899 (E_RNA) where: Base-Base interactions energy: -654.776 where: short stacking energy: -289.029 Base-Backbone interact. energy: -0.294 local terms energy: -267.028320 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -79.619 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -849.805059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.805059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.376370 (E_RNA) where: Base-Base interactions energy: -577.454 where: short stacking energy: -249.021 Base-Backbone interact. energy: 0.158 local terms energy: -274.080876 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -60.655 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1136.514157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.514157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.859770 (E_RNA) where: Base-Base interactions energy: -778.971 where: short stacking energy: -370.233 Base-Backbone interact. energy: -0.195 local terms energy: -357.694106 where: bonds (distance) C4'-P energy: -71.907 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -79.211 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -111.989 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1123.490916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.490916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.910977 (E_RNA) where: Base-Base interactions energy: -768.300 where: short stacking energy: -357.010 Base-Backbone interact. energy: -1.722 local terms energy: -353.889108 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -68.428 flat angles C4'-P-C4' energy: -68.935 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -109.986 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1090.646433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.646433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.257849 (E_RNA) where: Base-Base interactions energy: -756.178 where: short stacking energy: -336.806 Base-Backbone interact. energy: -0.941 local terms energy: -334.137917 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -97.092 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1039.681861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.681861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.982002 (E_RNA) where: Base-Base interactions energy: -685.122 where: short stacking energy: -322.282 Base-Backbone interact. energy: -1.490 local terms energy: -353.370159 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -71.887 flat angles C4'-P-C4' energy: -74.340 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -95.182 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1024.484521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.484521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.036146 (E_RNA) where: Base-Base interactions energy: -704.849 where: short stacking energy: -328.458 Base-Backbone interact. energy: -0.890 local terms energy: -319.297436 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -75.331 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -87.425 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -978.432731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.432731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.914337 (E_RNA) where: Base-Base interactions energy: -677.742 where: short stacking energy: -312.112 Base-Backbone interact. energy: -0.027 local terms energy: -304.145760 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -89.585 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -960.552013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.552013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.187451 (E_RNA) where: Base-Base interactions energy: -663.217 where: short stacking energy: -307.866 Base-Backbone interact. energy: -0.335 local terms energy: -297.634755 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -68.960 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -83.438 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -919.234124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.234124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.357825 (E_RNA) where: Base-Base interactions energy: -660.267 where: short stacking energy: -296.981 Base-Backbone interact. energy: 0.159 local terms energy: -260.250299 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -77.077 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -918.791701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.791701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.762073 (E_RNA) where: Base-Base interactions energy: -633.693 where: short stacking energy: -282.369 Base-Backbone interact. energy: 0.477 local terms energy: -288.546246 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -81.811 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -835.010876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.010876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.940383 (E_RNA) where: Base-Base interactions energy: -561.119 where: short stacking energy: -238.218 Base-Backbone interact. energy: 0.547 local terms energy: -275.368557 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -61.501 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1129.149922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.149922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.104117 (E_RNA) where: Base-Base interactions energy: -755.242 where: short stacking energy: -345.048 Base-Backbone interact. energy: -0.732 local terms energy: -374.130198 where: bonds (distance) C4'-P energy: -67.092 bonds (distance) P-C4' energy: -77.687 flat angles C4'-P-C4' energy: -77.622 flat angles P-C4'-P energy: -47.885 tors. eta vs tors. theta energy: -103.843 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1139.475669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.475669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.946460 (E_RNA) where: Base-Base interactions energy: -792.592 where: short stacking energy: -359.783 Base-Backbone interact. energy: -0.687 local terms energy: -346.666884 where: bonds (distance) C4'-P energy: -62.490 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -103.094 Dist. restrs. and SS energy: 0.471 (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: 344 Temperature: 1.000000 Total energy: -1068.226156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.226156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.202106 (E_RNA) where: Base-Base interactions energy: -732.545 where: short stacking energy: -332.645 Base-Backbone interact. energy: -0.323 local terms energy: -336.333719 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -70.409 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -93.925 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1054.548761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.548761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.944968 (E_RNA) where: Base-Base interactions energy: -730.777 where: short stacking energy: -328.586 Base-Backbone interact. energy: -1.995 local terms energy: -322.172952 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -69.306 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -93.276 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1043.988847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.988847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.946999 (E_RNA) where: Base-Base interactions energy: -708.459 where: short stacking energy: -335.289 Base-Backbone interact. energy: -1.140 local terms energy: -335.347605 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -74.621 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -94.521 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1000.639102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.639102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.258051 (E_RNA) where: Base-Base interactions energy: -674.924 where: short stacking energy: -298.065 Base-Backbone interact. energy: -1.424 local terms energy: -324.910493 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -64.732 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -86.203 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -943.889555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.889555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.363894 (E_RNA) where: Base-Base interactions energy: -629.251 where: short stacking energy: -283.782 Base-Backbone interact. energy: -0.349 local terms energy: -317.764176 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -67.310 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -85.995 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -903.320407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.320407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.976766 (E_RNA) where: Base-Base interactions energy: -633.665 where: short stacking energy: -286.535 Base-Backbone interact. energy: -1.654 local terms energy: -268.657628 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -71.476 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -866.790913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.790913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.336861 (E_RNA) where: Base-Base interactions energy: -591.108 where: short stacking energy: -246.538 Base-Backbone interact. energy: -1.038 local terms energy: -275.191092 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -869.726180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.726180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.126640 (E_RNA) where: Base-Base interactions energy: -603.211 where: short stacking energy: -264.399 Base-Backbone interact. energy: -0.827 local terms energy: -270.088675 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -73.436 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1133.687951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.687951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.096410 (E_RNA) where: Base-Base interactions energy: -771.283 where: short stacking energy: -356.463 Base-Backbone interact. energy: 2.731 local terms energy: -365.544266 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -79.596 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -106.165 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1127.747628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.747628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.264309 (E_RNA) where: Base-Base interactions energy: -778.106 where: short stacking energy: -340.719 Base-Backbone interact. energy: -1.551 local terms energy: -348.607206 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -65.819 flat angles C4'-P-C4' energy: -77.707 flat angles P-C4'-P energy: -52.305 tors. eta vs tors. theta energy: -97.078 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1103.278483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.278483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.810674 (E_RNA) where: Base-Base interactions energy: -744.793 where: short stacking energy: -342.197 Base-Backbone interact. energy: -0.911 local terms energy: -358.106099 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -62.302 tors. eta vs tors. theta energy: -107.407 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1053.472042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.472042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.885150 (E_RNA) where: Base-Base interactions energy: -719.320 where: short stacking energy: -335.787 Base-Backbone interact. energy: -0.005 local terms energy: -334.559915 where: bonds (distance) C4'-P energy: -61.601 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -93.547 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1027.170772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.170772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.569045 (E_RNA) where: Base-Base interactions energy: -694.313 where: short stacking energy: -318.635 Base-Backbone interact. energy: -0.965 local terms energy: -332.290653 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -66.647 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -100.648 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -971.247027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.247027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.275454 (E_RNA) where: Base-Base interactions energy: -669.894 where: short stacking energy: -297.399 Base-Backbone interact. energy: 0.230 local terms energy: -303.611243 where: bonds (distance) C4'-P energy: -61.182 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -925.343983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.343983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.824118 (E_RNA) where: Base-Base interactions energy: -650.806 where: short stacking energy: -287.821 Base-Backbone interact. energy: 0.895 local terms energy: -275.913294 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -73.049 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -908.835003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.835003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.775948 (E_RNA) where: Base-Base interactions energy: -607.746 where: short stacking energy: -275.127 Base-Backbone interact. energy: 0.461 local terms energy: -302.490791 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -78.822 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -863.688476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.688476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.750404 (E_RNA) where: Base-Base interactions energy: -599.884 where: short stacking energy: -263.519 Base-Backbone interact. energy: -0.861 local terms energy: -264.004930 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -72.690 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -890.830096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.830096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.949394 (E_RNA) where: Base-Base interactions energy: -621.102 where: short stacking energy: -268.968 Base-Backbone interact. energy: -2.335 local terms energy: -270.512213 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -80.414 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1139.349785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.349785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.874715 (E_RNA) where: Base-Base interactions energy: -767.134 where: short stacking energy: -359.464 Base-Backbone interact. energy: -0.707 local terms energy: -372.034153 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -74.048 flat angles P-C4'-P energy: -58.702 tors. eta vs tors. theta energy: -111.225 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1139.409903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.409903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.927850 (E_RNA) where: Base-Base interactions energy: -774.522 where: short stacking energy: -361.345 Base-Backbone interact. energy: -0.482 local terms energy: -364.924174 where: bonds (distance) C4'-P energy: -67.226 bonds (distance) P-C4' energy: -68.197 flat angles C4'-P-C4' energy: -73.978 flat angles P-C4'-P energy: -56.132 tors. eta vs tors. theta energy: -99.392 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1089.864505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.864505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.178954 (E_RNA) where: Base-Base interactions energy: -749.318 where: short stacking energy: -345.061 Base-Backbone interact. energy: -1.938 local terms energy: -338.922895 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -60.312 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -52.473 tors. eta vs tors. theta energy: -96.736 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1072.110972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.110972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.667984 (E_RNA) where: Base-Base interactions energy: -740.750 where: short stacking energy: -345.342 Base-Backbone interact. energy: 0.810 local terms energy: -332.728507 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -74.697 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -100.131 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1034.483981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.483981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.161157 (E_RNA) where: Base-Base interactions energy: -702.163 where: short stacking energy: -330.504 Base-Backbone interact. energy: -2.526 local terms energy: -332.471982 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -54.455 tors. eta vs tors. theta energy: -88.477 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -975.987311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.987311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.479997 (E_RNA) where: Base-Base interactions energy: -674.813 where: short stacking energy: -307.848 Base-Backbone interact. energy: 1.059 local terms energy: -302.725702 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -90.953 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -966.108735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.108735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.739067 (E_RNA) where: Base-Base interactions energy: -659.096 where: short stacking energy: -296.390 Base-Backbone interact. energy: -1.775 local terms energy: -305.868504 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -66.971 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -89.217 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -902.035071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.035071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.944004 (E_RNA) where: Base-Base interactions energy: -611.407 where: short stacking energy: -264.351 Base-Backbone interact. energy: -1.097 local terms energy: -290.439224 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -61.436 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -75.949 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -906.122568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.122568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.287212 (E_RNA) where: Base-Base interactions energy: -626.169 where: short stacking energy: -275.730 Base-Backbone interact. energy: -0.598 local terms energy: -280.519494 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -71.164 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -74.024 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -857.213380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.213380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.758437 (E_RNA) where: Base-Base interactions energy: -595.734 where: short stacking energy: -253.174 Base-Backbone interact. energy: -0.683 local terms energy: -264.341190 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -69.024 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1139.610156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.610156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.053777 (E_RNA) where: Base-Base interactions energy: -766.093 where: short stacking energy: -358.965 Base-Backbone interact. energy: -2.012 local terms energy: -371.948767 where: bonds (distance) C4'-P energy: -65.336 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -80.203 flat angles P-C4'-P energy: -52.323 tors. eta vs tors. theta energy: -109.217 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1131.673664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.673664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.997474 (E_RNA) where: Base-Base interactions energy: -779.481 where: short stacking energy: -354.247 Base-Backbone interact. energy: -1.074 local terms energy: -351.442419 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -63.259 flat angles C4'-P-C4' energy: -76.204 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -97.897 Dist. restrs. and SS energy: 0.324 (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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1094.049684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.049684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.790976 (E_RNA) where: Base-Base interactions energy: -758.929 where: short stacking energy: -352.193 Base-Backbone interact. energy: -0.660 local terms energy: -335.202290 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -65.590 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -98.604 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1055.216416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.216416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.476257 (E_RNA) where: Base-Base interactions energy: -721.223 where: short stacking energy: -334.227 Base-Backbone interact. energy: -0.391 local terms energy: -333.861917 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -61.606 flat angles C4'-P-C4' energy: -66.396 flat angles P-C4'-P energy: -48.099 tors. eta vs tors. theta energy: -98.587 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1023.595212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.595212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.230125 (E_RNA) where: Base-Base interactions energy: -693.538 where: short stacking energy: -315.523 Base-Backbone interact. energy: 1.159 local terms energy: -333.850344 where: bonds (distance) C4'-P energy: -64.682 bonds (distance) P-C4' energy: -66.086 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -45.807 tors. eta vs tors. theta energy: -92.828 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -965.926774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.926774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.653841 (E_RNA) where: Base-Base interactions energy: -674.227 where: short stacking energy: -311.884 Base-Backbone interact. energy: 0.153 local terms energy: -292.579702 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -46.118 tors. eta vs tors. theta energy: -87.486 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -940.387660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.387660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.374433 (E_RNA) where: Base-Base interactions energy: -650.321 where: short stacking energy: -287.690 Base-Backbone interact. energy: -0.959 local terms energy: -290.094398 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -83.572 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -893.413157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.413157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.826061 (E_RNA) where: Base-Base interactions energy: -628.030 where: short stacking energy: -277.689 Base-Backbone interact. energy: 0.168 local terms energy: -265.963700 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -80.212 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -880.744062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.744062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.138362 (E_RNA) where: Base-Base interactions energy: -605.563 where: short stacking energy: -270.300 Base-Backbone interact. energy: -0.697 local terms energy: -274.878733 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -71.905 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -838.628717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.628717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.023699 (E_RNA) where: Base-Base interactions energy: -576.907 where: short stacking energy: -243.503 Base-Backbone interact. energy: 4.060 local terms energy: -267.176194 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1141.408936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.408936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.883923 (E_RNA) where: Base-Base interactions energy: -772.306 where: short stacking energy: -367.234 Base-Backbone interact. energy: 1.484 local terms energy: -371.062380 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -78.770 flat angles P-C4'-P energy: -60.223 tors. eta vs tors. theta energy: -111.108 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1140.620948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.620948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.794688 (E_RNA) where: Base-Base interactions energy: -782.692 where: short stacking energy: -346.882 Base-Backbone interact. energy: -0.739 local terms energy: -357.363403 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -67.645 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -104.767 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1120.222581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.222581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.679525 (E_RNA) where: Base-Base interactions energy: -769.216 where: short stacking energy: -353.732 Base-Backbone interact. energy: -0.749 local terms energy: -350.714702 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -63.517 flat angles C4'-P-C4' energy: -72.121 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -103.641 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1058.570499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.570499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.013189 (E_RNA) where: Base-Base interactions energy: -721.245 where: short stacking energy: -317.878 Base-Backbone interact. energy: -0.108 local terms energy: -337.660426 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -70.881 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -96.567 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1000.709590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.709590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.155191 (E_RNA) where: Base-Base interactions energy: -678.873 where: short stacking energy: -312.314 Base-Backbone interact. energy: -0.248 local terms energy: -323.033784 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -66.717 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -44.817 tors. eta vs tors. theta energy: -85.920 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1025.573455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.573455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.904283 (E_RNA) where: Base-Base interactions energy: -700.790 where: short stacking energy: -323.316 Base-Backbone interact. energy: -1.051 local terms energy: -326.063775 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -60.607 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -48.548 tors. eta vs tors. theta energy: -96.680 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -997.641339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.641339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.292759 (E_RNA) where: Base-Base interactions energy: -687.910 where: short stacking energy: -315.867 Base-Backbone interact. energy: -0.825 local terms energy: -309.557333 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -67.764 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -89.354 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -892.533974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.533974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.380684 (E_RNA) where: Base-Base interactions energy: -621.953 where: short stacking energy: -269.440 Base-Backbone interact. energy: -0.321 local terms energy: -273.106126 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -76.673 Dist. restrs. and SS energy: 2.847 (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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -904.427171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.427171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.059487 (E_RNA) where: Base-Base interactions energy: -634.966 where: short stacking energy: -285.740 Base-Backbone interact. energy: -0.421 local terms energy: -269.671933 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -866.315635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.315635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.082145 (E_RNA) where: Base-Base interactions energy: -601.095 where: short stacking energy: -269.184 Base-Backbone interact. energy: 0.226 local terms energy: -269.212839 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -65.877 flat angles C4'-P-C4' energy: -56.684 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -67.787 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1146.199143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.199143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.743186 (E_RNA) where: Base-Base interactions energy: -781.462 where: short stacking energy: -377.964 Base-Backbone interact. energy: -0.514 local terms energy: -364.767897 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -80.897 flat angles P-C4'-P energy: -55.247 tors. eta vs tors. theta energy: -111.213 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1111.330407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.330407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.724095 (E_RNA) where: Base-Base interactions energy: -763.475 where: short stacking energy: -358.293 Base-Backbone interact. energy: -0.662 local terms energy: -347.586542 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -106.741 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1104.766676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.766676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.031618 (E_RNA) where: Base-Base interactions energy: -769.187 where: short stacking energy: -346.724 Base-Backbone interact. energy: -1.207 local terms energy: -334.637971 where: bonds (distance) C4'-P energy: -62.043 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -67.812 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -101.530 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1081.881185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.881185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.103301 (E_RNA) where: Base-Base interactions energy: -751.761 where: short stacking energy: -358.636 Base-Backbone interact. energy: -1.013 local terms energy: -329.329329 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -104.678 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1054.798005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.798005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.230154 (E_RNA) where: Base-Base interactions energy: -713.271 where: short stacking energy: -318.938 Base-Backbone interact. energy: -0.733 local terms energy: -341.225582 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -72.163 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -97.451 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1012.873335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.873335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.686683 (E_RNA) where: Base-Base interactions energy: -705.136 where: short stacking energy: -315.707 Base-Backbone interact. energy: 0.848 local terms energy: -309.398328 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -95.723 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1002.154631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.154631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.138435 (E_RNA) where: Base-Base interactions energy: -695.827 where: short stacking energy: -323.239 Base-Backbone interact. energy: -0.813 local terms energy: -306.498567 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -96.804 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -911.774298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.774298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.251604 (E_RNA) where: Base-Base interactions energy: -627.764 where: short stacking energy: -265.064 Base-Backbone interact. energy: -0.532 local terms energy: -285.954980 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -65.769 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -886.885769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.885769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.973675 (E_RNA) where: Base-Base interactions energy: -617.617 where: short stacking energy: -284.249 Base-Backbone interact. energy: -0.337 local terms energy: -270.018741 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -76.922 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -846.300551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.300551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.874271 (E_RNA) where: Base-Base interactions energy: -592.337 where: short stacking energy: -263.288 Base-Backbone interact. energy: 0.029 local terms energy: -255.565559 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -66.811 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1136.590537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.590537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.868825 (E_RNA) where: Base-Base interactions energy: -762.172 where: short stacking energy: -366.277 Base-Backbone interact. energy: -0.318 local terms energy: -374.378054 where: bonds (distance) C4'-P energy: -62.020 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -56.652 tors. eta vs tors. theta energy: -113.691 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1121.516731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.516731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.839055 (E_RNA) where: Base-Base interactions energy: -762.527 where: short stacking energy: -346.080 Base-Backbone interact. energy: -0.942 local terms energy: -358.369739 where: bonds (distance) C4'-P energy: -60.631 bonds (distance) P-C4' energy: -70.471 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -50.100 tors. eta vs tors. theta energy: -104.593 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1106.986051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.986051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.745221 (E_RNA) where: Base-Base interactions energy: -766.343 where: short stacking energy: -344.996 Base-Backbone interact. energy: 0.122 local terms energy: -341.524851 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -51.450 tors. eta vs tors. theta energy: -100.744 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1071.917333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.917333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.593148 (E_RNA) where: Base-Base interactions energy: -737.978 where: short stacking energy: -346.526 Base-Backbone interact. energy: 1.246 local terms energy: -335.861139 where: bonds (distance) C4'-P energy: -59.184 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -72.419 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -102.364 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1017.422816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.422816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.987769 (E_RNA) where: Base-Base interactions energy: -713.220 where: short stacking energy: -320.848 Base-Backbone interact. energy: -0.202 local terms energy: -306.565729 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -89.333 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1015.277710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.277710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.106946 (E_RNA) where: Base-Base interactions energy: -697.668 where: short stacking energy: -303.308 Base-Backbone interact. energy: -0.704 local terms energy: -319.735907 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -88.048 Dist. restrs. and SS energy: 2.829 (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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1021.981896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.981896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.628140 (E_RNA) where: Base-Base interactions energy: -700.782 where: short stacking energy: -325.851 Base-Backbone interact. energy: -0.613 local terms energy: -321.232838 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -67.111 flat angles P-C4'-P energy: -53.180 tors. eta vs tors. theta energy: -98.150 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -916.422616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.422616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.359515 (E_RNA) where: Base-Base interactions energy: -634.598 where: short stacking energy: -274.002 Base-Backbone interact. energy: -0.300 local terms energy: -282.461476 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -66.053 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -83.204 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -866.749211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.749211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.385356 (E_RNA) where: Base-Base interactions energy: -591.785 where: short stacking energy: -261.590 Base-Backbone interact. energy: -0.627 local terms energy: -274.973457 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -65.438 flat angles P-C4'-P energy: -48.202 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -844.600407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.600407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.350390 (E_RNA) where: Base-Base interactions energy: -588.444 where: short stacking energy: -250.674 Base-Backbone interact. energy: -0.601 local terms energy: -256.305659 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1137.728920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.728920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.239143 (E_RNA) where: Base-Base interactions energy: -775.739 where: short stacking energy: -376.345 Base-Backbone interact. energy: 0.675 local terms energy: -363.175304 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -79.250 flat angles P-C4'-P energy: -51.946 tors. eta vs tors. theta energy: -116.847 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1124.072248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.072248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.514013 (E_RNA) where: Base-Base interactions energy: -765.019 where: short stacking energy: -358.431 Base-Backbone interact. energy: 0.644 local terms energy: -360.139360 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -73.527 flat angles C4'-P-C4' energy: -71.630 flat angles P-C4'-P energy: -56.890 tors. eta vs tors. theta energy: -97.063 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1104.486358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.486358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.210304 (E_RNA) where: Base-Base interactions energy: -764.094 where: short stacking energy: -358.299 Base-Backbone interact. energy: -1.189 local terms energy: -339.927214 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -70.760 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -99.445 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1061.447814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.447814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.075303 (E_RNA) where: Base-Base interactions energy: -745.581 where: short stacking energy: -331.576 Base-Backbone interact. energy: -1.006 local terms energy: -315.488097 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -72.057 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -98.528 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1040.972654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.972654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.114499 (E_RNA) where: Base-Base interactions energy: -705.872 where: short stacking energy: -319.644 Base-Backbone interact. energy: -0.840 local terms energy: -334.401992 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -54.478 tors. eta vs tors. theta energy: -92.846 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1008.731110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.731110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.844906 (E_RNA) where: Base-Base interactions energy: -686.613 where: short stacking energy: -296.770 Base-Backbone interact. energy: -2.279 local terms energy: -320.953215 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -70.784 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -962.061832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.061832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.205914 (E_RNA) where: Base-Base interactions energy: -675.186 where: short stacking energy: -299.162 Base-Backbone interact. energy: -1.006 local terms energy: -286.013275 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -75.064 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: 0.144 (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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -944.262209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.262209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.901856 (E_RNA) where: Base-Base interactions energy: -661.291 where: short stacking energy: -288.296 Base-Backbone interact. energy: -0.608 local terms energy: -283.002192 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -80.563 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -842.962245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.962245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.769840 (E_RNA) where: Base-Base interactions energy: -578.198 where: short stacking energy: -259.978 Base-Backbone interact. energy: -0.863 local terms energy: -266.708807 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -67.470 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -860.636022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.636022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.010472 (E_RNA) where: Base-Base interactions energy: -610.795 where: short stacking energy: -266.078 Base-Backbone interact. energy: -0.261 local terms energy: -250.954842 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1160.794295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.794295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.139712 (E_RNA) where: Base-Base interactions energy: -786.713 where: short stacking energy: -384.740 Base-Backbone interact. energy: -0.469 local terms energy: -373.957659 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -63.361 flat angles C4'-P-C4' energy: -68.521 flat angles P-C4'-P energy: -61.546 tors. eta vs tors. theta energy: -114.156 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1122.689280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.689280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.924169 (E_RNA) where: Base-Base interactions energy: -754.572 where: short stacking energy: -351.813 Base-Backbone interact. energy: 0.159 local terms energy: -368.511124 where: bonds (distance) C4'-P energy: -69.401 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -79.598 flat angles P-C4'-P energy: -55.619 tors. eta vs tors. theta energy: -104.370 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1102.253683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.253683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.647180 (E_RNA) where: Base-Base interactions energy: -755.853 where: short stacking energy: -345.486 Base-Backbone interact. energy: -1.630 local terms energy: -345.164393 where: bonds (distance) C4'-P energy: -62.387 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -67.537 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -100.361 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1061.299147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.299147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.898537 (E_RNA) where: Base-Base interactions energy: -737.738 where: short stacking energy: -333.086 Base-Backbone interact. energy: -0.528 local terms energy: -323.633030 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -89.872 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1059.608854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.608854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.907349 (E_RNA) where: Base-Base interactions energy: -726.833 where: short stacking energy: -335.067 Base-Backbone interact. energy: 1.003 local terms energy: -334.077959 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -100.679 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1015.312658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.312658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.934140 (E_RNA) where: Base-Base interactions energy: -691.161 where: short stacking energy: -328.234 Base-Backbone interact. energy: -0.364 local terms energy: -324.409268 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -96.424 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -955.811355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.811355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.632068 (E_RNA) where: Base-Base interactions energy: -648.599 where: short stacking energy: -278.948 Base-Backbone interact. energy: -1.649 local terms energy: -306.383776 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -66.627 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -78.916 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -927.096848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.096848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.732430 (E_RNA) where: Base-Base interactions energy: -653.174 where: short stacking energy: -273.150 Base-Backbone interact. energy: 0.185 local terms energy: -274.742908 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -73.821 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -898.346698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.346698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.908574 (E_RNA) where: Base-Base interactions energy: -618.548 where: short stacking energy: -281.972 Base-Backbone interact. energy: 4.686 local terms energy: -286.046213 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -81.517 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -836.971542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.971542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.981657 (E_RNA) where: Base-Base interactions energy: -578.288 where: short stacking energy: -255.598 Base-Backbone interact. energy: -0.181 local terms energy: -259.512491 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -68.893 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1162.923582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.923582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.057432 (E_RNA) where: Base-Base interactions energy: -789.096 where: short stacking energy: -380.127 Base-Backbone interact. energy: -0.350 local terms energy: -373.611330 where: bonds (distance) C4'-P energy: -61.569 bonds (distance) P-C4' energy: -70.400 flat angles C4'-P-C4' energy: -79.005 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -112.503 Dist. restrs. and SS energy: 0.134 (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: 353 Temperature: 0.950000 Total energy: -1143.558288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.558288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.736261 (E_RNA) where: Base-Base interactions energy: -767.498 where: short stacking energy: -357.999 Base-Backbone interact. energy: 1.995 local terms energy: -378.232477 where: bonds (distance) C4'-P energy: -64.953 bonds (distance) P-C4' energy: -70.939 flat angles C4'-P-C4' energy: -78.821 flat angles P-C4'-P energy: -60.665 tors. eta vs tors. theta energy: -102.854 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1076.867899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.867899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.681380 (E_RNA) where: Base-Base interactions energy: -734.931 where: short stacking energy: -327.707 Base-Backbone interact. energy: -0.747 local terms energy: -342.002541 where: bonds (distance) C4'-P energy: -72.531 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -88.573 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1051.309187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.309187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.087966 (E_RNA) where: Base-Base interactions energy: -723.250 where: short stacking energy: -337.719 Base-Backbone interact. energy: -1.062 local terms energy: -329.776465 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -103.335 Dist. restrs. and SS energy: 2.779 (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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1036.591451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.591451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.993015 (E_RNA) where: Base-Base interactions energy: -711.184 where: short stacking energy: -329.757 Base-Backbone interact. energy: -2.094 local terms energy: -323.715356 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -67.844 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -92.011 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -985.892407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.892407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.244977 (E_RNA) where: Base-Base interactions energy: -691.643 where: short stacking energy: -321.546 Base-Backbone interact. energy: -0.550 local terms energy: -294.051648 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -93.044 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -990.221588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.221588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.927150 (E_RNA) where: Base-Base interactions energy: -671.405 where: short stacking energy: -290.617 Base-Backbone interact. energy: -0.321 local terms energy: -320.201254 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -70.363 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -87.367 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -938.184890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.184890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.358994 (E_RNA) where: Base-Base interactions energy: -655.583 where: short stacking energy: -291.202 Base-Backbone interact. energy: -1.187 local terms energy: -283.588909 where: bonds (distance) C4'-P energy: -58.490 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -80.779 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -891.329213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.329213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.228284 (E_RNA) where: Base-Base interactions energy: -605.831 where: short stacking energy: -269.461 Base-Backbone interact. energy: -0.371 local terms energy: -286.026078 where: bonds (distance) C4'-P energy: -58.746 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -70.618 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -830.496606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.496606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.682075 (E_RNA) where: Base-Base interactions energy: -583.636 where: short stacking energy: -234.433 Base-Backbone interact. energy: 1.125 local terms energy: -253.170728 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -60.741 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. 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: -1131.396991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.396991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.611848 (E_RNA) where: Base-Base interactions energy: -775.487 where: short stacking energy: -359.874 Base-Backbone interact. energy: -1.069 local terms energy: -355.055573 where: bonds (distance) C4'-P energy: -68.244 bonds (distance) P-C4' energy: -68.482 flat angles C4'-P-C4' energy: -72.956 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -101.770 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1121.054902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.054902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.628119 (E_RNA) where: Base-Base interactions energy: -756.467 where: short stacking energy: -349.685 Base-Backbone interact. energy: -0.651 local terms energy: -364.510428 where: bonds (distance) C4'-P energy: -68.107 bonds (distance) P-C4' energy: -69.451 flat angles C4'-P-C4' energy: -75.910 flat angles P-C4'-P energy: -47.336 tors. eta vs tors. theta energy: -103.707 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1079.253403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.253403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.926276 (E_RNA) where: Base-Base interactions energy: -732.846 where: short stacking energy: -341.718 Base-Backbone interact. energy: -0.631 local terms energy: -346.449232 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -96.134 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1046.749445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.749445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.278803 (E_RNA) where: Base-Base interactions energy: -711.530 where: short stacking energy: -328.578 Base-Backbone interact. energy: 0.467 local terms energy: -336.215726 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -72.969 flat angles P-C4'-P energy: -58.077 tors. eta vs tors. theta energy: -88.293 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1026.756519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.756519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.032235 (E_RNA) where: Base-Base interactions energy: -714.622 where: short stacking energy: -324.181 Base-Backbone interact. energy: 1.179 local terms energy: -313.589754 where: bonds (distance) C4'-P energy: -64.897 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -89.671 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -988.914792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.914792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.735765 (E_RNA) where: Base-Base interactions energy: -698.262 where: short stacking energy: -311.893 Base-Backbone interact. energy: -0.403 local terms energy: -291.070901 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -85.531 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: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1025.991400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.991400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.587456 (E_RNA) where: Base-Base interactions energy: -692.455 where: short stacking energy: -322.373 Base-Backbone interact. energy: -0.115 local terms energy: -334.016684 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -60.828 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -100.270 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -926.951814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.951814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.444228 (E_RNA) where: Base-Base interactions energy: -657.106 where: short stacking energy: -289.856 Base-Backbone interact. energy: -0.106 local terms energy: -272.232724 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -65.282 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -79.056 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -920.522907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.522907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.445203 (E_RNA) where: Base-Base interactions energy: -627.937 where: short stacking energy: -269.806 Base-Backbone interact. energy: 0.073 local terms energy: -293.581012 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -74.568 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -815.617357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.617357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.309870 (E_RNA) where: Base-Base interactions energy: -563.864 where: short stacking energy: -238.898 Base-Backbone interact. energy: 2.318 local terms energy: -257.764143 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -72.778 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: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1148.676878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.676878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.157160 (E_RNA) where: Base-Base interactions energy: -785.350 where: short stacking energy: -381.419 Base-Backbone interact. energy: -0.132 local terms energy: -363.675280 where: bonds (distance) C4'-P energy: -60.166 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -76.920 flat angles P-C4'-P energy: -53.093 tors. eta vs tors. theta energy: -108.889 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1115.716504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.716504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.967539 (E_RNA) where: Base-Base interactions energy: -751.744 where: short stacking energy: -357.743 Base-Backbone interact. energy: -0.237 local terms energy: -363.985865 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -68.279 flat angles C4'-P-C4' energy: -78.412 flat angles P-C4'-P energy: -50.881 tors. eta vs tors. theta energy: -107.283 Dist. restrs. and SS energy: 0.251 (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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1072.075878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.075878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.394824 (E_RNA) where: Base-Base interactions energy: -750.163 where: short stacking energy: -342.198 Base-Backbone interact. energy: -1.673 local terms energy: -320.558945 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -67.359 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -97.718 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1051.268133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.268133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.698931 (E_RNA) where: Base-Base interactions energy: -709.880 where: short stacking energy: -321.098 Base-Backbone interact. energy: -0.331 local terms energy: -341.487034 where: bonds (distance) C4'-P energy: -64.765 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -66.472 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -97.860 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1038.051376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.051376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.088766 (E_RNA) where: Base-Base interactions energy: -711.000 where: short stacking energy: -311.280 Base-Backbone interact. energy: 0.447 local terms energy: -330.535633 where: bonds (distance) C4'-P energy: -61.716 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -68.424 flat angles P-C4'-P energy: -52.613 tors. eta vs tors. theta energy: -90.375 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -997.948472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.948472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.280199 (E_RNA) where: Base-Base interactions energy: -668.465 where: short stacking energy: -313.681 Base-Backbone interact. energy: -0.182 local terms energy: -330.633554 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -70.013 flat angles P-C4'-P energy: -54.218 tors. eta vs tors. theta energy: -93.292 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -980.943113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.943113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.360476 (E_RNA) where: Base-Base interactions energy: -677.295 where: short stacking energy: -296.097 Base-Backbone interact. energy: -2.075 local terms energy: -301.990750 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -71.969 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -86.683 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -929.519551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.519551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.853624 (E_RNA) where: Base-Base interactions energy: -652.189 where: short stacking energy: -289.903 Base-Backbone interact. energy: -0.663 local terms energy: -280.002144 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -919.080376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.080376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.202742 (E_RNA) where: Base-Base interactions energy: -648.605 where: short stacking energy: -301.449 Base-Backbone interact. energy: -0.183 local terms energy: -271.414778 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -85.738 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -784.374700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.374700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.943651 (E_RNA) where: Base-Base interactions energy: -530.479 where: short stacking energy: -208.298 Base-Backbone interact. energy: 1.582 local terms energy: -259.046156 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -54.571 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1143.214911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.214911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.730877 (E_RNA) where: Base-Base interactions energy: -783.239 where: short stacking energy: -376.337 Base-Backbone interact. energy: -0.921 local terms energy: -359.571233 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -77.842 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -108.163 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1143.494495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.494495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.926827 (E_RNA) where: Base-Base interactions energy: -773.409 where: short stacking energy: -365.179 Base-Backbone interact. energy: -0.748 local terms energy: -369.769305 where: bonds (distance) C4'-P energy: -60.120 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -77.633 flat angles P-C4'-P energy: -59.532 tors. eta vs tors. theta energy: -104.232 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1088.579191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.579191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.863878 (E_RNA) where: Base-Base interactions energy: -748.988 where: short stacking energy: -351.596 Base-Backbone interact. energy: -0.499 local terms energy: -339.376583 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -70.822 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -102.056 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1046.602784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.602784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.966482 (E_RNA) where: Base-Base interactions energy: -717.033 where: short stacking energy: -312.214 Base-Backbone interact. energy: 0.020 local terms energy: -329.954106 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -65.166 flat angles C4'-P-C4' energy: -72.288 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -90.335 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1026.319463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.319463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.591996 (E_RNA) where: Base-Base interactions energy: -697.685 where: short stacking energy: -298.523 Base-Backbone interact. energy: -0.951 local terms energy: -327.956011 where: bonds (distance) C4'-P energy: -64.927 bonds (distance) P-C4' energy: -66.013 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -85.415 Dist. restrs. and SS energy: 0.273 (S_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: 356 Temperature: 1.150000 Total energy: -990.277036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.277036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.831455 (E_RNA) where: Base-Base interactions energy: -682.386 where: short stacking energy: -308.114 Base-Backbone interact. energy: -0.339 local terms energy: -308.106639 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -89.070 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -977.434925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.434925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.459261 (E_RNA) where: Base-Base interactions energy: -675.773 where: short stacking energy: -305.795 Base-Backbone interact. energy: -0.708 local terms energy: -301.978931 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -84.243 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -942.030055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.030055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.308457 (E_RNA) where: Base-Base interactions energy: -662.071 where: short stacking energy: -285.268 Base-Backbone interact. energy: 1.228 local terms energy: -281.465514 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -934.921293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.921293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.124166 (E_RNA) where: Base-Base interactions energy: -636.110 where: short stacking energy: -287.353 Base-Backbone interact. energy: -0.521 local terms energy: -299.492476 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -87.219 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -804.598772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.598772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.362076 (E_RNA) where: Base-Base interactions energy: -577.136 where: short stacking energy: -234.941 Base-Backbone interact. energy: 1.276 local terms energy: -232.501670 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1114.842469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.842469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.154185 (E_RNA) where: Base-Base interactions energy: -755.614 where: short stacking energy: -350.764 Base-Backbone interact. energy: -2.876 local terms energy: -356.664489 where: bonds (distance) C4'-P energy: -66.745 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -73.033 flat angles P-C4'-P energy: -54.000 tors. eta vs tors. theta energy: -102.851 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1108.819938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.819938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.855549 (E_RNA) where: Base-Base interactions energy: -764.433 where: short stacking energy: -354.164 Base-Backbone interact. energy: -0.252 local terms energy: -345.170804 where: bonds (distance) C4'-P energy: -66.031 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -97.305 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1091.374615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.374615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.819935 (E_RNA) where: Base-Base interactions energy: -741.919 where: short stacking energy: -348.469 Base-Backbone interact. energy: -0.621 local terms energy: -349.280236 where: bonds (distance) C4'-P energy: -58.343 bonds (distance) P-C4' energy: -62.528 flat angles C4'-P-C4' energy: -77.276 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -107.008 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1049.061786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.061786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.257527 (E_RNA) where: Base-Base interactions energy: -721.252 where: short stacking energy: -336.447 Base-Backbone interact. energy: -0.785 local terms energy: -327.220763 where: bonds (distance) C4'-P energy: -63.879 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -75.012 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -92.723 Dist. restrs. and SS energy: 0.196 (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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1034.121321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.121321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.727692 (E_RNA) where: Base-Base interactions energy: -706.131 where: short stacking energy: -327.208 Base-Backbone interact. energy: -0.481 local terms energy: -328.115207 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -74.498 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -101.118 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1016.366706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.366706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.881308 (E_RNA) where: Base-Base interactions energy: -694.347 where: short stacking energy: -319.999 Base-Backbone interact. energy: -0.603 local terms energy: -321.931262 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -65.286 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -96.895 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -985.564593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.564593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.300422 (E_RNA) where: Base-Base interactions energy: -686.831 where: short stacking energy: -298.501 Base-Backbone interact. energy: -0.795 local terms energy: -298.675186 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -66.931 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -84.070 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -954.560949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.560949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.763988 (E_RNA) where: Base-Base interactions energy: -646.785 where: short stacking energy: -301.317 Base-Backbone interact. energy: -1.361 local terms energy: -307.618028 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -53.155 tors. eta vs tors. theta energy: -79.598 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -914.502162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.502162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.987126 (E_RNA) where: Base-Base interactions energy: -624.404 where: short stacking energy: -275.501 Base-Backbone interact. energy: 1.642 local terms energy: -292.225391 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -78.229 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -838.473039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.473039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.578961 (E_RNA) where: Base-Base interactions energy: -591.372 where: short stacking energy: -242.998 Base-Backbone interact. energy: -1.038 local terms energy: -248.168927 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -57.749 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1130.502915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.502915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.984003 (E_RNA) where: Base-Base interactions energy: -771.107 where: short stacking energy: -363.046 Base-Backbone interact. energy: -0.274 local terms energy: -359.603100 where: bonds (distance) C4'-P energy: -60.521 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -76.662 flat angles P-C4'-P energy: -57.042 tors. eta vs tors. theta energy: -103.730 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1109.953624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.953624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.244188 (E_RNA) where: Base-Base interactions energy: -759.380 where: short stacking energy: -352.072 Base-Backbone interact. energy: -0.484 local terms energy: -350.379882 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -66.645 flat angles C4'-P-C4' energy: -70.876 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -102.567 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1082.230413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.230413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.806554 (E_RNA) where: Base-Base interactions energy: -737.142 where: short stacking energy: -353.498 Base-Backbone interact. energy: -0.236 local terms energy: -345.428834 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -57.413 tors. eta vs tors. theta energy: -100.783 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1056.176525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.176525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.911780 (E_RNA) where: Base-Base interactions energy: -724.888 where: short stacking energy: -335.804 Base-Backbone interact. energy: -0.182 local terms energy: -331.841420 where: bonds (distance) C4'-P energy: -68.396 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -74.600 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -97.214 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1033.466223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.466223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.695473 (E_RNA) where: Base-Base interactions energy: -707.472 where: short stacking energy: -321.656 Base-Backbone interact. energy: -0.610 local terms energy: -325.612657 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -96.662 Dist. restrs. and SS energy: 0.229 (S_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: 358 Temperature: 1.150000 Total energy: -990.782333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.782333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.976631 (E_RNA) where: Base-Base interactions energy: -675.441 where: short stacking energy: -293.507 Base-Backbone interact. energy: -0.438 local terms energy: -315.098405 where: bonds (distance) C4'-P energy: -61.171 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -89.836 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -962.760324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.760324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.362115 (E_RNA) where: Base-Base interactions energy: -668.217 where: short stacking energy: -306.652 Base-Backbone interact. energy: 1.805 local terms energy: -296.949523 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -90.346 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -931.212880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.212880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.665229 (E_RNA) where: Base-Base interactions energy: -637.567 where: short stacking energy: -281.410 Base-Backbone interact. energy: -0.625 local terms energy: -293.473236 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -83.906 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -899.960933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.960933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.691928 (E_RNA) where: Base-Base interactions energy: -609.876 where: short stacking energy: -270.151 Base-Backbone interact. energy: -1.026 local terms energy: -289.789862 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -77.734 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -830.237761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.237761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.645968 (E_RNA) where: Base-Base interactions energy: -574.969 where: short stacking energy: -248.931 Base-Backbone interact. energy: 2.908 local terms energy: -259.584491 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1139.712772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.712772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.050335 (E_RNA) where: Base-Base interactions energy: -765.335 where: short stacking energy: -367.593 Base-Backbone interact. energy: -0.247 local terms energy: -374.468185 where: bonds (distance) C4'-P energy: -66.323 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -79.470 flat angles P-C4'-P energy: -58.420 tors. eta vs tors. theta energy: -101.869 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1118.875475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.875475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.339257 (E_RNA) where: Base-Base interactions energy: -758.411 where: short stacking energy: -352.657 Base-Backbone interact. energy: -0.525 local terms energy: -360.403480 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -68.129 flat angles C4'-P-C4' energy: -75.140 flat angles P-C4'-P energy: -56.844 tors. eta vs tors. theta energy: -106.059 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1070.064817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.064817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.394997 (E_RNA) where: Base-Base interactions energy: -724.369 where: short stacking energy: -341.619 Base-Backbone interact. energy: -2.221 local terms energy: -343.804781 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -66.781 flat angles C4'-P-C4' energy: -77.096 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -94.953 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1060.352665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.352665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.830984 (E_RNA) where: Base-Base interactions energy: -735.053 where: short stacking energy: -343.758 Base-Backbone interact. energy: -0.745 local terms energy: -325.033365 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -97.294 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1035.188042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.188042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.523501 (E_RNA) where: Base-Base interactions energy: -713.640 where: short stacking energy: -319.005 Base-Backbone interact. energy: -0.567 local terms energy: -321.316210 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -70.440 flat angles P-C4'-P energy: -48.390 tors. eta vs tors. theta energy: -88.726 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1013.837026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.837026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.513350 (E_RNA) where: Base-Base interactions energy: -686.136 where: short stacking energy: -309.821 Base-Backbone interact. energy: -0.521 local terms energy: -327.855757 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -68.544 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -95.852 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -977.911048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.911048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.852489 (E_RNA) where: Base-Base interactions energy: -675.374 where: short stacking energy: -306.276 Base-Backbone interact. energy: -0.424 local terms energy: -303.054988 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -92.114 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -951.210266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.210266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.866668 (E_RNA) where: Base-Base interactions energy: -650.978 where: short stacking energy: -283.663 Base-Backbone interact. energy: 0.286 local terms energy: -302.174278 where: bonds (distance) C4'-P energy: -62.810 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -78.229 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -895.684756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.684756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.352506 (E_RNA) where: Base-Base interactions energy: -622.545 where: short stacking energy: -279.045 Base-Backbone interact. energy: -0.503 local terms energy: -273.305280 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -75.125 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -797.490293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.490293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.594131 (E_RNA) where: Base-Base interactions energy: -555.126 where: short stacking energy: -234.034 Base-Backbone interact. energy: -0.487 local terms energy: -248.981445 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1133.954239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.954239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.807668 (E_RNA) where: Base-Base interactions energy: -774.938 where: short stacking energy: -357.702 Base-Backbone interact. energy: 0.721 local terms energy: -360.590939 where: bonds (distance) C4'-P energy: -62.269 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -78.825 flat angles P-C4'-P energy: -53.281 tors. eta vs tors. theta energy: -106.669 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1106.274184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.274184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.172918 (E_RNA) where: Base-Base interactions energy: -758.512 where: short stacking energy: -347.431 Base-Backbone interact. energy: -0.396 local terms energy: -348.265089 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -73.615 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -107.075 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1090.146801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.146801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.327926 (E_RNA) where: Base-Base interactions energy: -739.060 where: short stacking energy: -338.839 Base-Backbone interact. energy: -0.586 local terms energy: -351.681998 where: bonds (distance) C4'-P energy: -58.926 bonds (distance) P-C4' energy: -61.722 flat angles C4'-P-C4' energy: -76.861 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -101.854 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1039.427448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.427448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.733776 (E_RNA) where: Base-Base interactions energy: -698.934 where: short stacking energy: -322.689 Base-Backbone interact. energy: -0.524 local terms energy: -340.275820 where: bonds (distance) C4'-P energy: -62.114 bonds (distance) P-C4' energy: -63.326 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -96.999 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1028.022904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.022904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.948800 (E_RNA) where: Base-Base interactions energy: -708.895 where: short stacking energy: -316.906 Base-Backbone interact. energy: -1.418 local terms energy: -318.635064 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -68.917 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -93.455 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1023.770085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.770085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.398086 (E_RNA) where: Base-Base interactions energy: -679.469 where: short stacking energy: -306.102 Base-Backbone interact. energy: -0.896 local terms energy: -344.032619 where: bonds (distance) C4'-P energy: -60.164 bonds (distance) P-C4' energy: -58.616 flat angles C4'-P-C4' energy: -76.765 flat angles P-C4'-P energy: -50.558 tors. eta vs tors. theta energy: -97.930 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -978.364627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.364627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.938384 (E_RNA) where: Base-Base interactions energy: -683.766 where: short stacking energy: -305.190 Base-Backbone interact. energy: -0.615 local terms energy: -294.556898 where: bonds (distance) C4'-P energy: -66.125 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -86.886 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -949.522502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.522502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.063123 (E_RNA) where: Base-Base interactions energy: -654.033 where: short stacking energy: -286.212 Base-Backbone interact. energy: 0.504 local terms energy: -298.534027 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -60.714 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -84.781 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: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -863.935374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.935374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.145078 (E_RNA) where: Base-Base interactions energy: -627.400 where: short stacking energy: -248.046 Base-Backbone interact. energy: -1.210 local terms energy: -235.535375 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -884.415110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.415110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.713944 (E_RNA) where: Base-Base interactions energy: -629.216 where: short stacking energy: -283.198 Base-Backbone interact. energy: 1.229 local terms energy: -257.726251 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -67.380 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1144.186070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.186070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.747140 (E_RNA) where: Base-Base interactions energy: -774.005 where: short stacking energy: -372.357 Base-Backbone interact. energy: -0.597 local terms energy: -370.145841 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -69.505 flat angles C4'-P-C4' energy: -75.058 flat angles P-C4'-P energy: -55.513 tors. eta vs tors. theta energy: -112.688 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1118.584254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.584254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.289530 (E_RNA) where: Base-Base interactions energy: -771.010 where: short stacking energy: -374.257 Base-Backbone interact. energy: -0.969 local terms energy: -347.310497 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -79.442 flat angles P-C4'-P energy: -55.146 tors. eta vs tors. theta energy: -107.499 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1093.001474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.001474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.336987 (E_RNA) where: Base-Base interactions energy: -747.786 where: short stacking energy: -352.999 Base-Backbone interact. energy: -0.679 local terms energy: -344.872176 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -77.636 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -100.496 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1047.817124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.817124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.564200 (E_RNA) where: Base-Base interactions energy: -713.566 where: short stacking energy: -336.458 Base-Backbone interact. energy: 0.111 local terms energy: -337.108374 where: bonds (distance) C4'-P energy: -55.966 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -73.946 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -98.585 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: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1018.415783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.415783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.754426 (E_RNA) where: Base-Base interactions energy: -688.860 where: short stacking energy: -325.199 Base-Backbone interact. energy: -0.601 local terms energy: -329.293027 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -66.614 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -86.741 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1016.033764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.033764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.516234 (E_RNA) where: Base-Base interactions energy: -700.639 where: short stacking energy: -319.322 Base-Backbone interact. energy: -1.349 local terms energy: -314.528001 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -69.857 flat angles P-C4'-P energy: -46.384 tors. eta vs tors. theta energy: -93.737 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -963.937134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.937134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.040151 (E_RNA) where: Base-Base interactions energy: -680.558 where: short stacking energy: -305.932 Base-Backbone interact. energy: -1.190 local terms energy: -283.292349 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -83.785 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -944.172118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.172118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.463177 (E_RNA) where: Base-Base interactions energy: -659.479 where: short stacking energy: -283.681 Base-Backbone interact. energy: -1.335 local terms energy: -285.648584 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -73.839 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -860.347742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.347742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.743918 (E_RNA) where: Base-Base interactions energy: -587.255 where: short stacking energy: -244.874 Base-Backbone interact. energy: -0.886 local terms energy: -272.603217 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -68.263 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -69.984 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -841.071958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.071958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.153830 (E_RNA) where: Base-Base interactions energy: -588.392 where: short stacking energy: -227.136 Base-Backbone interact. energy: -2.519 local terms energy: -251.242518 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -58.411 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1126.725252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.725252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.177428 (E_RNA) where: Base-Base interactions energy: -772.112 where: short stacking energy: -361.564 Base-Backbone interact. energy: 0.547 local terms energy: -355.613084 where: bonds (distance) C4'-P energy: -62.123 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -56.691 tors. eta vs tors. theta energy: -104.197 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1113.907937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.907937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.243063 (E_RNA) where: Base-Base interactions energy: -763.461 where: short stacking energy: -371.798 Base-Backbone interact. energy: 0.183 local terms energy: -350.965247 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -74.556 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -105.673 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1109.182310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.182310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.974001 (E_RNA) where: Base-Base interactions energy: -758.871 where: short stacking energy: -354.375 Base-Backbone interact. energy: 0.705 local terms energy: -351.808416 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -69.924 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -105.957 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1056.566235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.566235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.485191 (E_RNA) where: Base-Base interactions energy: -715.017 where: short stacking energy: -335.471 Base-Backbone interact. energy: -0.200 local terms energy: -342.268234 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -65.826 flat angles C4'-P-C4' energy: -72.806 flat angles P-C4'-P energy: -50.997 tors. eta vs tors. theta energy: -100.896 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1028.696528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.696528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.259299 (E_RNA) where: Base-Base interactions energy: -688.423 where: short stacking energy: -319.433 Base-Backbone interact. energy: 1.063 local terms energy: -341.899102 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -52.457 tors. eta vs tors. theta energy: -94.369 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1024.595355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.595355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.637898 (E_RNA) where: Base-Base interactions energy: -699.574 where: short stacking energy: -320.282 Base-Backbone interact. energy: -0.375 local terms energy: -325.689431 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -71.388 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -91.962 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -980.194451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.194451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.086657 (E_RNA) where: Base-Base interactions energy: -686.181 where: short stacking energy: -298.104 Base-Backbone interact. energy: 0.865 local terms energy: -296.770161 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -90.839 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -922.964132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.964132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.755004 (E_RNA) where: Base-Base interactions energy: -638.543 where: short stacking energy: -271.280 Base-Backbone interact. energy: 0.490 local terms energy: -285.701890 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -79.054 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -842.872889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.872889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.198331 (E_RNA) where: Base-Base interactions energy: -573.992 where: short stacking energy: -237.075 Base-Backbone interact. energy: -1.427 local terms energy: -268.779460 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -64.387 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: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -883.442639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.442639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.462956 (E_RNA) where: Base-Base interactions energy: -608.123 where: short stacking energy: -260.450 Base-Backbone interact. energy: -2.250 local terms energy: -274.089177 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -82.026 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1132.048153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.048153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.447905 (E_RNA) where: Base-Base interactions energy: -767.329 where: short stacking energy: -378.271 Base-Backbone interact. energy: -0.915 local terms energy: -364.204114 where: bonds (distance) C4'-P energy: -62.788 bonds (distance) P-C4' energy: -59.998 flat angles C4'-P-C4' energy: -78.584 flat angles P-C4'-P energy: -54.521 tors. eta vs tors. theta energy: -108.314 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1111.188104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.188104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.333547 (E_RNA) where: Base-Base interactions energy: -760.379 where: short stacking energy: -362.883 Base-Backbone interact. energy: -0.505 local terms energy: -350.449545 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -75.424 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -102.024 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1089.945260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.945260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.762304 (E_RNA) where: Base-Base interactions energy: -741.194 where: short stacking energy: -345.316 Base-Backbone interact. energy: -0.978 local terms energy: -348.590074 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -69.933 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -51.363 tors. eta vs tors. theta energy: -98.742 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: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1072.057115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.057115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.318810 (E_RNA) where: Base-Base interactions energy: -749.218 where: short stacking energy: -345.960 Base-Backbone interact. energy: -0.349 local terms energy: -322.752324 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -55.092 tors. eta vs tors. theta energy: -101.892 Dist. restrs. and SS energy: 0.262 (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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1041.818211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.818211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.283892 (E_RNA) where: Base-Base interactions energy: -709.089 where: short stacking energy: -318.825 Base-Backbone interact. energy: 0.212 local terms energy: -333.406752 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -63.693 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -53.428 tors. eta vs tors. theta energy: -98.212 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -983.077922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.077922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.306102 (E_RNA) where: Base-Base interactions energy: -682.059 where: short stacking energy: -305.758 Base-Backbone interact. energy: -0.802 local terms energy: -301.444773 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -88.025 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -992.793109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.793109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.805232 (E_RNA) where: Base-Base interactions energy: -683.566 where: short stacking energy: -315.588 Base-Backbone interact. energy: -1.002 local terms energy: -309.236611 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -96.139 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -910.689886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.689886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.762909 (E_RNA) where: Base-Base interactions energy: -622.016 where: short stacking energy: -267.228 Base-Backbone interact. energy: -1.299 local terms energy: -289.447338 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -64.090 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -85.736 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -867.997593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.997593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.638489 (E_RNA) where: Base-Base interactions energy: -598.409 where: short stacking energy: -254.586 Base-Backbone interact. energy: 1.031 local terms energy: -271.259960 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -71.741 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -827.702904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.702904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.736537 (E_RNA) where: Base-Base interactions energy: -567.727 where: short stacking energy: -233.717 Base-Backbone interact. energy: -0.648 local terms energy: -260.362417 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -65.101 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1152.794113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.794113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.198615 (E_RNA) where: Base-Base interactions energy: -785.746 where: short stacking energy: -380.302 Base-Backbone interact. energy: -0.567 local terms energy: -366.885833 where: bonds (distance) C4'-P energy: -66.413 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -110.579 Dist. restrs. and SS energy: 0.405 (S_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: -1107.248363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.248363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.663196 (E_RNA) where: Base-Base interactions energy: -755.538 where: short stacking energy: -343.330 Base-Backbone interact. energy: -0.506 local terms energy: -351.619119 where: bonds (distance) C4'-P energy: -59.569 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -70.316 flat angles P-C4'-P energy: -56.962 tors. eta vs tors. theta energy: -98.786 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1094.666740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.666740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.305680 (E_RNA) where: Base-Base interactions energy: -753.808 where: short stacking energy: -365.105 Base-Backbone interact. energy: -0.476 local terms energy: -341.021227 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -63.563 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -101.059 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1060.918118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.918118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.068129 (E_RNA) where: Base-Base interactions energy: -741.429 where: short stacking energy: -319.937 Base-Backbone interact. energy: 1.286 local terms energy: -321.925495 where: bonds (distance) C4'-P energy: -66.035 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -97.127 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1031.877170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.877170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.176272 (E_RNA) where: Base-Base interactions energy: -702.700 where: short stacking energy: -323.769 Base-Backbone interact. energy: -1.054 local terms energy: -328.421691 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -69.361 flat angles P-C4'-P energy: -51.977 tors. eta vs tors. theta energy: -96.472 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -978.263372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.263372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.005770 (E_RNA) where: Base-Base interactions energy: -675.198 where: short stacking energy: -299.346 Base-Backbone interact. energy: -0.896 local terms energy: -302.912361 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -87.503 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -995.617926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.617926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.532156 (E_RNA) where: Base-Base interactions energy: -697.078 where: short stacking energy: -320.835 Base-Backbone interact. energy: 2.519 local terms energy: -301.973054 where: bonds (distance) C4'-P energy: -53.943 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -92.201 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -939.225411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.225411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.856973 (E_RNA) where: Base-Base interactions energy: -653.633 where: short stacking energy: -283.094 Base-Backbone interact. energy: -1.091 local terms energy: -285.132474 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -68.300 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -79.283 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -849.178652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.178652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.915646 (E_RNA) where: Base-Base interactions energy: -579.865 where: short stacking energy: -244.093 Base-Backbone interact. energy: -1.043 local terms energy: -269.008172 where: bonds (distance) C4'-P energy: -63.126 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -886.502847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.502847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.346889 (E_RNA) where: Base-Base interactions energy: -603.967 where: short stacking energy: -268.358 Base-Backbone interact. energy: -0.676 local terms energy: -282.703725 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -65.929 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -74.257 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: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1151.551624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.551624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.343675 (E_RNA) where: Base-Base interactions energy: -794.852 where: short stacking energy: -368.960 Base-Backbone interact. energy: 1.262 local terms energy: -358.753838 where: bonds (distance) C4'-P energy: -61.289 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -105.730 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1100.406442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.406442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.076961 (E_RNA) where: Base-Base interactions energy: -751.419 where: short stacking energy: -362.133 Base-Backbone interact. energy: -0.095 local terms energy: -349.563650 where: bonds (distance) C4'-P energy: -66.577 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -72.966 flat angles P-C4'-P energy: -51.563 tors. eta vs tors. theta energy: -102.219 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1068.085010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.085010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.187390 (E_RNA) where: Base-Base interactions energy: -737.176 where: short stacking energy: -340.428 Base-Backbone interact. energy: -0.588 local terms energy: -330.423299 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -64.563 flat angles C4'-P-C4' energy: -70.593 flat angles P-C4'-P energy: -49.092 tors. eta vs tors. theta energy: -94.545 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1059.286450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.286450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.183141 (E_RNA) where: Base-Base interactions energy: -717.748 where: short stacking energy: -337.157 Base-Backbone interact. energy: -0.456 local terms energy: -341.978876 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -75.731 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -99.722 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1028.588580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.588580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.946056 (E_RNA) where: Base-Base interactions energy: -701.985 where: short stacking energy: -310.190 Base-Backbone interact. energy: -0.834 local terms energy: -326.127537 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -87.107 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -943.737361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.737361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.258350 (E_RNA) where: Base-Base interactions energy: -650.942 where: short stacking energy: -289.807 Base-Backbone interact. energy: -0.439 local terms energy: -292.876873 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -995.200148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.200148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.820858 (E_RNA) where: Base-Base interactions energy: -686.009 where: short stacking energy: -309.443 Base-Backbone interact. energy: 0.023 local terms energy: -310.835062 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -83.941 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -949.639042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.639042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.861965 (E_RNA) where: Base-Base interactions energy: -669.970 where: short stacking energy: -299.711 Base-Backbone interact. energy: -0.654 local terms energy: -279.238492 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -56.563 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -76.164 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -843.094667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.094667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.426832 (E_RNA) where: Base-Base interactions energy: -588.615 where: short stacking energy: -250.371 Base-Backbone interact. energy: 1.570 local terms energy: -257.381460 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -871.861410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.861410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.256286 (E_RNA) where: Base-Base interactions energy: -612.760 where: short stacking energy: -266.614 Base-Backbone interact. energy: 0.776 local terms energy: -260.272263 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1131.224966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.224966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.810447 (E_RNA) where: Base-Base interactions energy: -765.786 where: short stacking energy: -349.641 Base-Backbone interact. energy: -1.586 local terms energy: -364.437808 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -60.500 flat angles C4'-P-C4' energy: -76.989 flat angles P-C4'-P energy: -52.080 tors. eta vs tors. theta energy: -103.456 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1098.458284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.458284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.753785 (E_RNA) where: Base-Base interactions energy: -757.754 where: short stacking energy: -365.538 Base-Backbone interact. energy: -0.969 local terms energy: -340.030896 where: bonds (distance) C4'-P energy: -63.413 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -74.238 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -101.167 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1110.596142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.596142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.916541 (E_RNA) where: Base-Base interactions energy: -766.308 where: short stacking energy: -363.592 Base-Backbone interact. energy: -0.486 local terms energy: -344.122581 where: bonds (distance) C4'-P energy: -66.161 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -69.662 flat angles P-C4'-P energy: -50.485 tors. eta vs tors. theta energy: -101.747 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1087.691746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.691746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.057034 (E_RNA) where: Base-Base interactions energy: -746.726 where: short stacking energy: -346.379 Base-Backbone interact. energy: -0.650 local terms energy: -340.681618 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -54.479 tors. eta vs tors. theta energy: -107.455 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1005.580464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.580464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.513313 (E_RNA) where: Base-Base interactions energy: -695.961 where: short stacking energy: -311.212 Base-Backbone interact. energy: 0.510 local terms energy: -311.061907 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -88.890 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1056.655760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.655760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.759041 (E_RNA) where: Base-Base interactions energy: -722.058 where: short stacking energy: -340.097 Base-Backbone interact. energy: -0.239 local terms energy: -335.462358 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -101.905 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -962.736344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.736344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.866076 (E_RNA) where: Base-Base interactions energy: -684.691 where: short stacking energy: -302.376 Base-Backbone interact. energy: -0.113 local terms energy: -278.061534 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -85.023 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -960.407173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.407173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.659937 (E_RNA) where: Base-Base interactions energy: -661.871 where: short stacking energy: -311.692 Base-Backbone interact. energy: -0.632 local terms energy: -299.157187 where: bonds (distance) C4'-P energy: -59.771 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -64.899 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -80.378 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: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -909.618545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.618545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.186642 (E_RNA) where: Base-Base interactions energy: -624.052 where: short stacking energy: -270.138 Base-Backbone interact. energy: -0.487 local terms energy: -286.647530 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -73.988 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -837.733383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.733383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.680482 (E_RNA) where: Base-Base interactions energy: -581.788 where: short stacking energy: -240.343 Base-Backbone interact. energy: -0.380 local terms energy: -256.512678 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -67.458 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1126.725524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.725524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.782578 (E_RNA) where: Base-Base interactions energy: -781.319 where: short stacking energy: -352.632 Base-Backbone interact. energy: 0.261 local terms energy: -345.724800 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -75.666 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -100.697 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1116.854537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.854537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.270353 (E_RNA) where: Base-Base interactions energy: -759.171 where: short stacking energy: -354.866 Base-Backbone interact. energy: -0.738 local terms energy: -357.361405 where: bonds (distance) C4'-P energy: -67.692 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -55.083 tors. eta vs tors. theta energy: -105.857 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1095.675206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.675206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.012737 (E_RNA) where: Base-Base interactions energy: -751.514 where: short stacking energy: -345.699 Base-Backbone interact. energy: -1.186 local terms energy: -343.313471 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -68.044 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -103.339 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1079.981532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.981532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.696082 (E_RNA) where: Base-Base interactions energy: -731.637 where: short stacking energy: -363.064 Base-Backbone interact. energy: -1.360 local terms energy: -347.699443 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -73.017 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -107.633 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1013.166691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.166691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.538657 (E_RNA) where: Base-Base interactions energy: -704.534 where: short stacking energy: -312.857 Base-Backbone interact. energy: -1.733 local terms energy: -307.271263 where: bonds (distance) C4'-P energy: -58.835 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -67.723 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -91.242 Dist. restrs. and SS energy: 0.372 (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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1013.013773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.013773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.188193 (E_RNA) where: Base-Base interactions energy: -702.187 where: short stacking energy: -325.009 Base-Backbone interact. energy: -0.549 local terms energy: -311.452113 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -95.494 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -930.110589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.110589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.680846 (E_RNA) where: Base-Base interactions energy: -639.441 where: short stacking energy: -296.206 Base-Backbone interact. energy: 2.683 local terms energy: -294.923102 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -60.998 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -75.776 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: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -935.737591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.737591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.083183 (E_RNA) where: Base-Base interactions energy: -658.988 where: short stacking energy: -291.090 Base-Backbone interact. energy: -0.435 local terms energy: -277.660492 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -875.030083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.030083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.425891 (E_RNA) where: Base-Base interactions energy: -611.646 where: short stacking energy: -268.613 Base-Backbone interact. energy: 2.478 local terms energy: -267.257795 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -68.916 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -842.520901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.520901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.658202 (E_RNA) where: Base-Base interactions energy: -594.908 where: short stacking energy: -264.048 Base-Backbone interact. energy: -0.601 local terms energy: -248.148800 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1132.651709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.651709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.092572 (E_RNA) where: Base-Base interactions energy: -781.209 where: short stacking energy: -361.994 Base-Backbone interact. energy: -0.584 local terms energy: -351.299146 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -80.039 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -105.207 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1089.246969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.246969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.887568 (E_RNA) where: Base-Base interactions energy: -744.306 where: short stacking energy: -346.632 Base-Backbone interact. energy: -0.273 local terms energy: -345.308495 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -72.292 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -101.022 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1084.489514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.489514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.057288 (E_RNA) where: Base-Base interactions energy: -736.378 where: short stacking energy: -341.885 Base-Backbone interact. energy: -0.262 local terms energy: -348.417753 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -72.147 flat angles P-C4'-P energy: -56.035 tors. eta vs tors. theta energy: -105.525 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1048.283990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.283990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.960700 (E_RNA) where: Base-Base interactions energy: -724.140 where: short stacking energy: -348.474 Base-Backbone interact. energy: -0.153 local terms energy: -324.667283 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -102.371 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1012.319332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.319332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.861211 (E_RNA) where: Base-Base interactions energy: -685.513 where: short stacking energy: -318.191 Base-Backbone interact. energy: -0.660 local terms energy: -326.688726 where: bonds (distance) C4'-P energy: -64.495 bonds (distance) P-C4' energy: -61.423 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -88.778 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1000.611262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.611262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.303469 (E_RNA) where: Base-Base interactions energy: -681.682 where: short stacking energy: -316.950 Base-Backbone interact. energy: 0.666 local terms energy: -320.287810 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -52.221 tors. eta vs tors. theta energy: -95.857 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: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -963.187858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.187858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.102952 (E_RNA) where: Base-Base interactions energy: -661.599 where: short stacking energy: -304.108 Base-Backbone interact. energy: -0.970 local terms energy: -301.533553 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -65.631 flat angles P-C4'-P energy: -46.384 tors. eta vs tors. theta energy: -86.756 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -927.082199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.082199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.656488 (E_RNA) where: Base-Base interactions energy: -642.791 where: short stacking energy: -287.097 Base-Backbone interact. energy: -1.083 local terms energy: -283.782648 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -82.856 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -897.865419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.865419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.775089 (E_RNA) where: Base-Base interactions energy: -610.219 where: short stacking energy: -268.127 Base-Backbone interact. energy: 1.127 local terms energy: -290.682362 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -79.036 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -830.205569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.205569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.127870 (E_RNA) where: Base-Base interactions energy: -586.114 where: short stacking energy: -251.267 Base-Backbone interact. energy: 0.871 local terms energy: -247.885401 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -62.729 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1143.922846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.922846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.338700 (E_RNA) where: Base-Base interactions energy: -766.814 where: short stacking energy: -361.157 Base-Backbone interact. energy: -1.608 local terms energy: -375.917073 where: bonds (distance) C4'-P energy: -71.977 bonds (distance) P-C4' energy: -71.271 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -55.995 tors. eta vs tors. theta energy: -105.498 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1095.849990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.849990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.313659 (E_RNA) where: Base-Base interactions energy: -745.308 where: short stacking energy: -345.306 Base-Backbone interact. energy: 1.721 local terms energy: -352.726506 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -70.597 flat angles C4'-P-C4' energy: -77.252 flat angles P-C4'-P energy: -51.861 tors. eta vs tors. theta energy: -95.731 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1111.823217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.823217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.169802 (E_RNA) where: Base-Base interactions energy: -765.231 where: short stacking energy: -354.226 Base-Backbone interact. energy: -1.127 local terms energy: -345.812185 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -75.188 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -111.555 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1059.167381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.167381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.600186 (E_RNA) where: Base-Base interactions energy: -731.093 where: short stacking energy: -343.862 Base-Backbone interact. energy: -0.630 local terms energy: -327.876900 where: bonds (distance) C4'-P energy: -67.737 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -70.427 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -93.183 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1016.022829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.022829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.821990 (E_RNA) where: Base-Base interactions energy: -698.177 where: short stacking energy: -324.269 Base-Backbone interact. energy: -1.306 local terms energy: -317.338891 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -62.326 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -57.007 tors. eta vs tors. theta energy: -93.822 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1002.811647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.811647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.694867 (E_RNA) where: Base-Base interactions energy: -687.579 where: short stacking energy: -319.914 Base-Backbone interact. energy: 0.573 local terms energy: -316.688917 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -71.010 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -92.112 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -948.017527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.017527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.722478 (E_RNA) where: Base-Base interactions energy: -661.688 where: short stacking energy: -293.809 Base-Backbone interact. energy: -0.179 local terms energy: -286.855088 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -89.379 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -919.282132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.282132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.617487 (E_RNA) where: Base-Base interactions energy: -642.367 where: short stacking energy: -282.416 Base-Backbone interact. energy: -1.711 local terms energy: -275.539547 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -80.780 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -875.877254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.877254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.473863 (E_RNA) where: Base-Base interactions energy: -592.959 where: short stacking energy: -251.911 Base-Backbone interact. energy: -0.810 local terms energy: -283.704562 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -46.909 tors. eta vs tors. theta energy: -79.549 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -821.863408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.863408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.109686 (E_RNA) where: Base-Base interactions energy: -589.969 where: short stacking energy: -251.246 Base-Backbone interact. energy: -1.168 local terms energy: -231.972909 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -60.987 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: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1138.470897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.470897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.825512 (E_RNA) where: Base-Base interactions energy: -767.289 where: short stacking energy: -360.741 Base-Backbone interact. energy: -0.709 local terms energy: -370.827594 where: bonds (distance) C4'-P energy: -65.909 bonds (distance) P-C4' energy: -69.376 flat angles C4'-P-C4' energy: -76.200 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -105.992 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1101.472214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.472214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.987753 (E_RNA) where: Base-Base interactions energy: -752.360 where: short stacking energy: -359.090 Base-Backbone interact. energy: 1.611 local terms energy: -351.238447 where: bonds (distance) C4'-P energy: -65.410 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -72.257 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -104.892 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1126.721364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.721364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.159608 (E_RNA) where: Base-Base interactions energy: -777.565 where: short stacking energy: -368.863 Base-Backbone interact. energy: -0.873 local terms energy: -348.721826 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -79.345 flat angles P-C4'-P energy: -53.942 tors. eta vs tors. theta energy: -111.082 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1042.214259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.214259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.018138 (E_RNA) where: Base-Base interactions energy: -714.250 where: short stacking energy: -327.859 Base-Backbone interact. energy: -0.434 local terms energy: -328.334493 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -71.791 flat angles P-C4'-P energy: -51.852 tors. eta vs tors. theta energy: -96.712 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1006.965652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.965652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.301280 (E_RNA) where: Base-Base interactions energy: -693.037 where: short stacking energy: -310.198 Base-Backbone interact. energy: -0.553 local terms energy: -313.710536 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -90.781 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1000.731800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.731800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.209809 (E_RNA) where: Base-Base interactions energy: -685.933 where: short stacking energy: -303.869 Base-Backbone interact. energy: -1.028 local terms energy: -314.248706 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -63.067 flat angles C4'-P-C4' energy: -69.353 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -84.917 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -976.343587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.343587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.033469 (E_RNA) where: Base-Base interactions energy: -660.971 where: short stacking energy: -292.611 Base-Backbone interact. energy: 0.170 local terms energy: -316.232728 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -84.524 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -926.395342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.395342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.165745 (E_RNA) where: Base-Base interactions energy: -633.003 where: short stacking energy: -283.601 Base-Backbone interact. energy: 0.992 local terms energy: -295.155619 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -62.772 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -79.031 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -893.102886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.102886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.524898 (E_RNA) where: Base-Base interactions energy: -605.878 where: short stacking energy: -261.101 Base-Backbone interact. energy: -0.207 local terms energy: -287.440279 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -80.670 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -869.546620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.546620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.541098 (E_RNA) where: Base-Base interactions energy: -617.380 where: short stacking energy: -277.916 Base-Backbone interact. energy: 2.632 local terms energy: -255.793546 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -74.575 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1138.435230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.435230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.639073 (E_RNA) where: Base-Base interactions energy: -785.821 where: short stacking energy: -347.268 Base-Backbone interact. energy: -0.314 local terms energy: -352.503608 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -68.319 flat angles C4'-P-C4' energy: -73.537 flat angles P-C4'-P energy: -52.630 tors. eta vs tors. theta energy: -91.978 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1115.243528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.243528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.427499 (E_RNA) where: Base-Base interactions energy: -771.214 where: short stacking energy: -351.741 Base-Backbone interact. energy: -0.146 local terms energy: -344.067498 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -67.447 flat angles C4'-P-C4' energy: -68.072 flat angles P-C4'-P energy: -52.541 tors. eta vs tors. theta energy: -101.073 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1073.714491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.714491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.075085 (E_RNA) where: Base-Base interactions energy: -726.964 where: short stacking energy: -336.598 Base-Backbone interact. energy: -0.620 local terms energy: -346.491298 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -71.285 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -100.613 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1034.231919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.231919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.583526 (E_RNA) where: Base-Base interactions energy: -716.435 where: short stacking energy: -321.858 Base-Backbone interact. energy: 0.554 local terms energy: -318.702517 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -71.246 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -92.250 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1047.575068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.575068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.290912 (E_RNA) where: Base-Base interactions energy: -705.397 where: short stacking energy: -331.340 Base-Backbone interact. energy: -2.001 local terms energy: -340.892293 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -69.089 flat angles P-C4'-P energy: -51.293 tors. eta vs tors. theta energy: -95.514 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1010.244893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.244893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.105102 (E_RNA) where: Base-Base interactions energy: -689.065 where: short stacking energy: -315.655 Base-Backbone interact. energy: -0.803 local terms energy: -321.236683 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -61.105 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -93.632 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -997.965048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.965048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.476000 (E_RNA) where: Base-Base interactions energy: -691.293 where: short stacking energy: -314.721 Base-Backbone interact. energy: -0.269 local terms energy: -306.914058 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -92.654 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -894.243040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.243040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.708331 (E_RNA) where: Base-Base interactions energy: -608.513 where: short stacking energy: -264.833 Base-Backbone interact. energy: -1.329 local terms energy: -284.867210 where: bonds (distance) C4'-P energy: -64.535 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -70.027 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -877.237240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.237240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.539439 (E_RNA) where: Base-Base interactions energy: -603.017 where: short stacking energy: -256.277 Base-Backbone interact. energy: -0.691 local terms energy: -277.831898 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -76.324 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -854.335369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.335369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.720936 (E_RNA) where: Base-Base interactions energy: -606.128 where: short stacking energy: -265.993 Base-Backbone interact. energy: -0.096 local terms energy: -249.496969 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -74.365 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1146.600705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.600705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.082508 (E_RNA) where: Base-Base interactions energy: -783.681 where: short stacking energy: -377.317 Base-Backbone interact. energy: -0.320 local terms energy: -363.080945 where: bonds (distance) C4'-P energy: -66.118 bonds (distance) P-C4' energy: -62.737 flat angles C4'-P-C4' energy: -80.297 flat angles P-C4'-P energy: -52.779 tors. eta vs tors. theta energy: -101.150 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1119.476071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.476071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.723892 (E_RNA) where: Base-Base interactions energy: -770.002 where: short stacking energy: -346.732 Base-Backbone interact. energy: -0.405 local terms energy: -349.316552 where: bonds (distance) C4'-P energy: -64.043 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -72.104 flat angles P-C4'-P energy: -49.169 tors. eta vs tors. theta energy: -102.296 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1071.134149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.134149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.560236 (E_RNA) where: Base-Base interactions energy: -732.700 where: short stacking energy: -348.361 Base-Backbone interact. energy: -0.167 local terms energy: -338.692455 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -69.028 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -106.720 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1053.640297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.640297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.937058 (E_RNA) where: Base-Base interactions energy: -719.438 where: short stacking energy: -335.865 Base-Backbone interact. energy: 0.234 local terms energy: -334.733356 where: bonds (distance) C4'-P energy: -61.962 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -101.709 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1018.010565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.010565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.641848 (E_RNA) where: Base-Base interactions energy: -701.726 where: short stacking energy: -329.977 Base-Backbone interact. energy: -0.361 local terms energy: -316.555331 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -59.638 flat angles C4'-P-C4' energy: -72.741 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -96.453 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -984.134963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.134963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.685866 (E_RNA) where: Base-Base interactions energy: -676.539 where: short stacking energy: -295.134 Base-Backbone interact. energy: -0.035 local terms energy: -308.111564 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -67.682 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -83.041 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -948.392984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.392984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.310610 (E_RNA) where: Base-Base interactions energy: -641.396 where: short stacking energy: -291.835 Base-Backbone interact. energy: 1.479 local terms energy: -309.394057 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -69.397 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -920.403921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.403921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.650704 (E_RNA) where: Base-Base interactions energy: -647.534 where: short stacking energy: -292.351 Base-Backbone interact. energy: -0.138 local terms energy: -272.978910 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: 0.247 (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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -866.208484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.208484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.691269 (E_RNA) where: Base-Base interactions energy: -609.295 where: short stacking energy: -255.631 Base-Backbone interact. energy: -0.997 local terms energy: -259.399578 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -75.438 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: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -818.348471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.348471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.217249 (E_RNA) where: Base-Base interactions energy: -568.260 where: short stacking energy: -247.370 Base-Backbone interact. energy: -1.431 local terms energy: -251.526152 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: 2.869 (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: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1154.518124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.518124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.880620 (E_RNA) where: Base-Base interactions energy: -782.158 where: short stacking energy: -376.685 Base-Backbone interact. energy: 1.280 local terms energy: -374.002567 where: bonds (distance) C4'-P energy: -64.172 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -77.987 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -115.264 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1106.748777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.748777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.942820 (E_RNA) where: Base-Base interactions energy: -754.575 where: short stacking energy: -334.995 Base-Backbone interact. energy: -1.255 local terms energy: -352.113034 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -72.358 flat angles P-C4'-P energy: -56.319 tors. eta vs tors. theta energy: -100.329 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1080.494955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.494955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.705018 (E_RNA) where: Base-Base interactions energy: -742.473 where: short stacking energy: -345.095 Base-Backbone interact. energy: -0.208 local terms energy: -338.023948 where: bonds (distance) C4'-P energy: -61.736 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -96.092 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1064.885831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.885831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.342362 (E_RNA) where: Base-Base interactions energy: -723.427 where: short stacking energy: -337.375 Base-Backbone interact. energy: -0.673 local terms energy: -341.243232 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -70.856 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -103.409 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -991.188769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.188769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.132260 (E_RNA) where: Base-Base interactions energy: -674.382 where: short stacking energy: -301.097 Base-Backbone interact. energy: -2.164 local terms energy: -315.586742 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -70.552 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -81.578 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -993.547517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.547517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.050499 (E_RNA) where: Base-Base interactions energy: -678.743 where: short stacking energy: -306.064 Base-Backbone interact. energy: -0.894 local terms energy: -314.413361 where: bonds (distance) C4'-P energy: -64.180 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -71.301 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -88.800 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -994.996023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.996023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.854683 (E_RNA) where: Base-Base interactions energy: -689.112 where: short stacking energy: -303.327 Base-Backbone interact. energy: 0.297 local terms energy: -307.038935 where: bonds (distance) C4'-P energy: -60.087 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -82.997 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -951.084353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.084353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.284482 (E_RNA) where: Base-Base interactions energy: -657.630 where: short stacking energy: -273.273 Base-Backbone interact. energy: -0.952 local terms energy: -292.702823 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -67.019 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -884.973077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.973077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.913075 (E_RNA) where: Base-Base interactions energy: -608.982 where: short stacking energy: -269.350 Base-Backbone interact. energy: -0.956 local terms energy: -276.975150 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -47.079 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -831.667287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.667287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.778617 (E_RNA) where: Base-Base interactions energy: -584.904 where: short stacking energy: -259.245 Base-Backbone interact. energy: -1.440 local terms energy: -246.434214 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1146.891023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.891023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.261481 (E_RNA) where: Base-Base interactions energy: -782.788 where: short stacking energy: -377.291 Base-Backbone interact. energy: -1.169 local terms energy: -363.304618 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -77.352 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -107.208 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1134.341915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.341915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.870491 (E_RNA) where: Base-Base interactions energy: -766.829 where: short stacking energy: -352.030 Base-Backbone interact. energy: 0.659 local terms energy: -368.701059 where: bonds (distance) C4'-P energy: -62.995 bonds (distance) P-C4' energy: -67.255 flat angles C4'-P-C4' energy: -76.815 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -105.942 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1086.771044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.771044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.486319 (E_RNA) where: Base-Base interactions energy: -737.404 where: short stacking energy: -333.059 Base-Backbone interact. energy: -0.283 local terms energy: -349.799564 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -69.944 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -53.156 tors. eta vs tors. theta energy: -97.067 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1033.206967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.206967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.972103 (E_RNA) where: Base-Base interactions energy: -726.236 where: short stacking energy: -335.660 Base-Backbone interact. energy: 0.347 local terms energy: -308.083044 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -71.657 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -85.512 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1027.336626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.336626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.148595 (E_RNA) where: Base-Base interactions energy: -693.182 where: short stacking energy: -315.048 Base-Backbone interact. energy: -0.717 local terms energy: -334.249625 where: bonds (distance) C4'-P energy: -62.679 bonds (distance) P-C4' energy: -62.642 flat angles C4'-P-C4' energy: -66.656 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -93.776 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1007.501832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.501832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.322070 (E_RNA) where: Base-Base interactions energy: -713.416 where: short stacking energy: -314.788 Base-Backbone interact. energy: -0.819 local terms energy: -294.087446 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -86.435 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -964.107452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.107452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.192715 (E_RNA) where: Base-Base interactions energy: -663.241 where: short stacking energy: -309.553 Base-Backbone interact. energy: -0.425 local terms energy: -300.526363 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -69.038 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -86.792 Dist. restrs. and SS energy: 0.085 (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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -924.439955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.439955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.978567 (E_RNA) where: Base-Base interactions energy: -633.141 where: short stacking energy: -271.235 Base-Backbone interact. energy: -1.683 local terms energy: -290.154537 where: bonds (distance) C4'-P energy: -68.140 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -874.617323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.617323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.086946 (E_RNA) where: Base-Base interactions energy: -616.112 where: short stacking energy: -267.770 Base-Backbone interact. energy: 0.007 local terms energy: -258.982613 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -68.458 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -848.132376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.132376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.728771 (E_RNA) where: Base-Base interactions energy: -569.357 where: short stacking energy: -240.309 Base-Backbone interact. energy: -0.082 local terms energy: -280.289011 where: bonds (distance) C4'-P energy: -60.457 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -65.040 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -70.078 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1147.943686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.943686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.226611 (E_RNA) where: Base-Base interactions energy: -783.222 where: short stacking energy: -379.874 Base-Backbone interact. energy: -0.933 local terms energy: -364.071393 where: bonds (distance) C4'-P energy: -66.555 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -72.006 flat angles P-C4'-P energy: -57.096 tors. eta vs tors. theta energy: -107.848 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1114.087997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.087997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.967757 (E_RNA) where: Base-Base interactions energy: -766.831 where: short stacking energy: -344.417 Base-Backbone interact. energy: -0.188 local terms energy: -347.948196 where: bonds (distance) C4'-P energy: -63.238 bonds (distance) P-C4' energy: -71.523 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -96.402 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1068.643191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.643191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.477647 (E_RNA) where: Base-Base interactions energy: -731.032 where: short stacking energy: -337.851 Base-Backbone interact. energy: 1.120 local terms energy: -339.565257 where: bonds (distance) C4'-P energy: -63.970 bonds (distance) P-C4' energy: -61.989 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -53.440 tors. eta vs tors. theta energy: -95.920 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1067.624191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.624191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.011852 (E_RNA) where: Base-Base interactions energy: -729.479 where: short stacking energy: -342.997 Base-Backbone interact. energy: -1.342 local terms energy: -337.190956 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -65.965 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -97.934 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1015.480400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.480400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.202991 (E_RNA) where: Base-Base interactions energy: -715.080 where: short stacking energy: -307.459 Base-Backbone interact. energy: -1.102 local terms energy: -300.020607 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -71.582 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -91.281 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1021.143072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.143072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.607141 (E_RNA) where: Base-Base interactions energy: -703.430 where: short stacking energy: -304.711 Base-Backbone interact. energy: 0.838 local terms energy: -319.014861 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -50.272 tors. eta vs tors. theta energy: -87.729 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -988.659031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.659031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.792293 (E_RNA) where: Base-Base interactions energy: -668.128 where: short stacking energy: -304.392 Base-Backbone interact. energy: 2.111 local terms energy: -323.775770 where: bonds (distance) C4'-P energy: -70.770 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -83.464 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -893.590566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.590566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.614808 (E_RNA) where: Base-Base interactions energy: -608.202 where: short stacking energy: -271.060 Base-Backbone interact. energy: -1.190 local terms energy: -291.222944 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -67.605 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -71.456 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -918.535142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.535142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.211482 (E_RNA) where: Base-Base interactions energy: -635.297 where: short stacking energy: -297.457 Base-Backbone interact. energy: -0.906 local terms energy: -283.009024 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -87.661 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -834.681658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.681658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.253889 (E_RNA) where: Base-Base interactions energy: -592.775 where: short stacking energy: -265.518 Base-Backbone interact. energy: -1.637 local terms energy: -240.841105 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -69.800 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1163.084065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.084065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.536005 (E_RNA) where: Base-Base interactions energy: -783.830 where: short stacking energy: -378.937 Base-Backbone interact. energy: -1.379 local terms energy: -378.327035 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -72.767 flat angles C4'-P-C4' energy: -79.106 flat angles P-C4'-P energy: -47.031 tors. eta vs tors. theta energy: -110.438 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1095.790233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.790233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.166764 (E_RNA) where: Base-Base interactions energy: -747.549 where: short stacking energy: -322.542 Base-Backbone interact. energy: -1.226 local terms energy: -347.391816 where: bonds (distance) C4'-P energy: -62.302 bonds (distance) P-C4' energy: -70.489 flat angles C4'-P-C4' energy: -70.086 flat angles P-C4'-P energy: -56.409 tors. eta vs tors. theta energy: -88.106 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1066.201860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.201860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.950600 (E_RNA) where: Base-Base interactions energy: -743.629 where: short stacking energy: -339.083 Base-Backbone interact. energy: -0.832 local terms energy: -322.490313 where: bonds (distance) C4'-P energy: -57.409 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -94.553 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1069.886343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.886343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.454091 (E_RNA) where: Base-Base interactions energy: -738.695 where: short stacking energy: -345.283 Base-Backbone interact. energy: -0.480 local terms energy: -331.279435 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -67.838 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -94.580 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1043.117002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.117002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.055030 (E_RNA) where: Base-Base interactions energy: -727.418 where: short stacking energy: -331.183 Base-Backbone interact. energy: -0.051 local terms energy: -317.586447 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -59.018 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -97.422 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: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -991.688235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.688235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.398795 (E_RNA) where: Base-Base interactions energy: -667.232 where: short stacking energy: -302.878 Base-Backbone interact. energy: 0.991 local terms energy: -326.157152 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -75.160 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -89.355 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -951.935500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.935500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.085029 (E_RNA) where: Base-Base interactions energy: -634.899 where: short stacking energy: -268.654 Base-Backbone interact. energy: -0.251 local terms energy: -316.934622 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -81.679 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -909.595037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.595037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.464636 (E_RNA) where: Base-Base interactions energy: -616.789 where: short stacking energy: -280.844 Base-Backbone interact. energy: -0.205 local terms energy: -296.471025 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -68.269 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -81.518 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -918.915891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.915891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.562287 (E_RNA) where: Base-Base interactions energy: -630.946 where: short stacking energy: -270.726 Base-Backbone interact. energy: -1.624 local terms energy: -286.991712 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -80.139 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -820.912686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.912686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.893087 (E_RNA) where: Base-Base interactions energy: -583.715 where: short stacking energy: -242.932 Base-Backbone interact. energy: -0.342 local terms energy: -241.835713 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -59.726 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1169.697259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.697259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.844922 (E_RNA) where: Base-Base interactions energy: -799.773 where: short stacking energy: -375.087 Base-Backbone interact. energy: -0.747 local terms energy: -369.325188 where: bonds (distance) C4'-P energy: -67.791 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -77.286 flat angles P-C4'-P energy: -56.156 tors. eta vs tors. theta energy: -114.238 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1140.897967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.897967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.495596 (E_RNA) where: Base-Base interactions energy: -784.994 where: short stacking energy: -353.413 Base-Backbone interact. energy: -0.424 local terms energy: -356.077404 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -69.626 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -52.749 tors. eta vs tors. theta energy: -99.021 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1083.339526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.339526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.522848 (E_RNA) where: Base-Base interactions energy: -749.038 where: short stacking energy: -330.823 Base-Backbone interact. energy: -0.843 local terms energy: -333.642251 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -73.769 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -90.187 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1064.608016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.608016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.024270 (E_RNA) where: Base-Base interactions energy: -732.122 where: short stacking energy: -347.971 Base-Backbone interact. energy: -0.631 local terms energy: -332.271260 where: bonds (distance) C4'-P energy: -64.995 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -70.627 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -101.025 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1023.079627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.079627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.363675 (E_RNA) where: Base-Base interactions energy: -705.069 where: short stacking energy: -322.707 Base-Backbone interact. energy: 0.332 local terms energy: -318.627003 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -72.840 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -96.376 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1002.687689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.687689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.367319 (E_RNA) where: Base-Base interactions energy: -682.122 where: short stacking energy: -321.750 Base-Backbone interact. energy: -0.608 local terms energy: -320.637665 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -70.676 flat angles C4'-P-C4' energy: -70.928 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -86.480 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -962.565748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.565748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.651685 (E_RNA) where: Base-Base interactions energy: -678.988 where: short stacking energy: -301.676 Base-Backbone interact. energy: -0.562 local terms energy: -286.102098 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -81.367 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: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -969.099570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.099570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.247375 (E_RNA) where: Base-Base interactions energy: -667.274 where: short stacking energy: -317.734 Base-Backbone interact. energy: 0.846 local terms energy: -303.819500 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -72.637 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -88.813 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -908.763443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.763443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.971408 (E_RNA) where: Base-Base interactions energy: -627.583 where: short stacking energy: -264.888 Base-Backbone interact. energy: 0.541 local terms energy: -281.929549 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -75.700 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -849.868547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.868547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.660411 (E_RNA) where: Base-Base interactions energy: -601.143 where: short stacking energy: -267.184 Base-Backbone interact. energy: -1.877 local terms energy: -247.640112 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -65.280 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1191.530148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.530148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.818137 (E_RNA) where: Base-Base interactions energy: -820.141 where: short stacking energy: -391.970 Base-Backbone interact. energy: -2.976 local terms energy: -368.701827 where: bonds (distance) C4'-P energy: -65.941 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -79.833 flat angles P-C4'-P energy: -54.191 tors. eta vs tors. theta energy: -117.509 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1115.127034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.127034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.494106 (E_RNA) where: Base-Base interactions energy: -759.077 where: short stacking energy: -341.740 Base-Backbone interact. energy: -0.463 local terms energy: -355.954491 where: bonds (distance) C4'-P energy: -71.195 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -70.393 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -96.206 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1103.783037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.783037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.282218 (E_RNA) where: Base-Base interactions energy: -750.653 where: short stacking energy: -341.456 Base-Backbone interact. energy: -0.915 local terms energy: -352.714230 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -71.855 flat angles P-C4'-P energy: -53.614 tors. eta vs tors. theta energy: -96.600 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1085.777119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.777119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.353187 (E_RNA) where: Base-Base interactions energy: -734.317 where: short stacking energy: -343.230 Base-Backbone interact. energy: -1.088 local terms energy: -350.948654 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -77.525 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -108.503 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1038.420536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.420536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.640271 (E_RNA) where: Base-Base interactions energy: -716.939 where: short stacking energy: -328.298 Base-Backbone interact. energy: -0.858 local terms energy: -320.843049 where: bonds (distance) C4'-P energy: -60.410 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -66.967 flat angles P-C4'-P energy: -51.284 tors. eta vs tors. theta energy: -91.239 Dist. restrs. and SS energy: 0.220 (S_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: 378 Temperature: 1.150000 Total energy: -1000.851025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.851025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.688775 (E_RNA) where: Base-Base interactions energy: -695.606 where: short stacking energy: -305.845 Base-Backbone interact. energy: -0.973 local terms energy: -305.109673 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -59.925 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -80.096 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -981.133779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.133779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.097377 (E_RNA) where: Base-Base interactions energy: -683.049 where: short stacking energy: -294.304 Base-Backbone interact. energy: 1.154 local terms energy: -300.202748 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -87.883 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -943.664242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.664242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.150863 (E_RNA) where: Base-Base interactions energy: -646.375 where: short stacking energy: -274.685 Base-Backbone interact. energy: 0.806 local terms energy: -298.581614 where: bonds (distance) C4'-P energy: -60.381 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -80.204 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -870.554216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.554216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.092798 (E_RNA) where: Base-Base interactions energy: -599.333 where: short stacking energy: -259.514 Base-Backbone interact. energy: -0.892 local terms energy: -270.867844 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -900.528315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.528315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.043800 (E_RNA) where: Base-Base interactions energy: -614.266 where: short stacking energy: -270.125 Base-Backbone interact. energy: -0.796 local terms energy: -285.981686 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1176.675261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.675261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.841225 (E_RNA) where: Base-Base interactions energy: -794.061 where: short stacking energy: -381.900 Base-Backbone interact. energy: -0.811 local terms energy: -381.968800 where: bonds (distance) C4'-P energy: -68.556 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -79.376 flat angles P-C4'-P energy: -57.127 tors. eta vs tors. theta energy: -115.704 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1113.549219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.549219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.740606 (E_RNA) where: Base-Base interactions energy: -777.679 where: short stacking energy: -348.016 Base-Backbone interact. energy: -0.795 local terms energy: -335.266832 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -70.185 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -101.522 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1092.110313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.110313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.342361 (E_RNA) where: Base-Base interactions energy: -757.334 where: short stacking energy: -333.233 Base-Backbone interact. energy: 1.725 local terms energy: -336.733363 where: bonds (distance) C4'-P energy: -59.736 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -69.194 flat angles P-C4'-P energy: -48.377 tors. eta vs tors. theta energy: -97.811 Dist. restrs. and SS energy: 0.232 (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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1067.930841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.930841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.323986 (E_RNA) where: Base-Base interactions energy: -744.322 where: short stacking energy: -328.836 Base-Backbone interact. energy: -0.564 local terms energy: -323.437843 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -97.957 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1034.078228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.078228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.998018 (E_RNA) where: Base-Base interactions energy: -705.143 where: short stacking energy: -331.986 Base-Backbone interact. energy: -0.242 local terms energy: -329.612930 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -62.556 flat angles C4'-P-C4' energy: -67.737 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -99.738 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -978.444331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.444331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.856898 (E_RNA) where: Base-Base interactions energy: -665.314 where: short stacking energy: -297.219 Base-Backbone interact. energy: 1.312 local terms energy: -314.854798 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -88.264 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -966.730197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.730197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.777189 (E_RNA) where: Base-Base interactions energy: -665.259 where: short stacking energy: -284.675 Base-Backbone interact. energy: -0.134 local terms energy: -303.384391 where: bonds (distance) C4'-P energy: -56.041 bonds (distance) P-C4' energy: -63.388 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -77.423 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -941.923436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.923436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.313407 (E_RNA) where: Base-Base interactions energy: -667.882 where: short stacking energy: -299.486 Base-Backbone interact. energy: -0.326 local terms energy: -276.105378 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -80.903 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -899.362738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.362738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.211426 (E_RNA) where: Base-Base interactions energy: -601.977 where: short stacking energy: -275.559 Base-Backbone interact. energy: -0.819 local terms energy: -297.415434 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -62.610 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -72.061 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -889.916771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.916771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.370880 (E_RNA) where: Base-Base interactions energy: -608.555 where: short stacking energy: -261.145 Base-Backbone interact. energy: -0.813 local terms energy: -282.002902 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -80.824 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1165.077834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.077834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.486837 (E_RNA) where: Base-Base interactions energy: -795.324 where: short stacking energy: -374.111 Base-Backbone interact. energy: -2.182 local terms energy: -367.981234 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -75.299 flat angles P-C4'-P energy: -57.071 tors. eta vs tors. theta energy: -107.610 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1107.758908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.758908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.939212 (E_RNA) where: Base-Base interactions energy: -760.073 where: short stacking energy: -360.353 Base-Backbone interact. energy: -0.829 local terms energy: -347.037542 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -51.607 tors. eta vs tors. theta energy: -100.438 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1102.291664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.291664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.822694 (E_RNA) where: Base-Base interactions energy: -763.014 where: short stacking energy: -362.881 Base-Backbone interact. energy: 1.585 local terms energy: -341.393534 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -76.544 flat angles P-C4'-P energy: -53.598 tors. eta vs tors. theta energy: -99.785 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1069.181021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.181021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.631132 (E_RNA) where: Base-Base interactions energy: -734.598 where: short stacking energy: -338.357 Base-Backbone interact. energy: -0.980 local terms energy: -334.053621 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -65.012 flat angles C4'-P-C4' energy: -70.528 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -92.930 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1052.755270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.755270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.202732 (E_RNA) where: Base-Base interactions energy: -724.843 where: short stacking energy: -334.250 Base-Backbone interact. energy: -1.455 local terms energy: -326.904741 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -75.395 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -96.286 Dist. restrs. and SS energy: 0.447 (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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -991.281938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.281938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.088245 (E_RNA) where: Base-Base interactions energy: -682.946 where: short stacking energy: -305.054 Base-Backbone interact. energy: -0.322 local terms energy: -308.819744 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -65.168 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -940.714393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.714393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.079605 (E_RNA) where: Base-Base interactions energy: -642.258 where: short stacking energy: -290.862 Base-Backbone interact. energy: -0.569 local terms energy: -300.252467 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -69.477 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -83.759 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -904.669364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.669364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.846154 (E_RNA) where: Base-Base interactions energy: -627.150 where: short stacking energy: -283.416 Base-Backbone interact. energy: -0.042 local terms energy: -278.654225 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -77.469 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -879.564273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.564273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.639314 (E_RNA) where: Base-Base interactions energy: -606.139 where: short stacking energy: -257.504 Base-Backbone interact. energy: 0.626 local terms energy: -275.126202 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -63.616 flat angles P-C4'-P energy: -48.057 tors. eta vs tors. theta energy: -62.406 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -855.955668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.955668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.435298 (E_RNA) where: Base-Base interactions energy: -591.508 where: short stacking energy: -266.431 Base-Backbone interact. energy: 1.444 local terms energy: -267.371655 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -82.348 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: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1161.259472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.259472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.798780 (E_RNA) where: Base-Base interactions energy: -796.540 where: short stacking energy: -365.029 Base-Backbone interact. energy: -0.877 local terms energy: -364.381402 where: bonds (distance) C4'-P energy: -67.928 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -74.612 flat angles P-C4'-P energy: -56.282 tors. eta vs tors. theta energy: -102.428 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1114.440219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.440219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.840214 (E_RNA) where: Base-Base interactions energy: -767.864 where: short stacking energy: -356.730 Base-Backbone interact. energy: -0.450 local terms energy: -346.526331 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -51.621 tors. eta vs tors. theta energy: -102.278 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1072.483626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.483626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.855084 (E_RNA) where: Base-Base interactions energy: -737.853 where: short stacking energy: -353.389 Base-Backbone interact. energy: -0.163 local terms energy: -334.839177 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -63.162 flat angles C4'-P-C4' energy: -71.605 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -97.474 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1069.803945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.803945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.165581 (E_RNA) where: Base-Base interactions energy: -730.089 where: short stacking energy: -359.323 Base-Backbone interact. energy: 0.900 local terms energy: -340.976241 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -75.688 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -107.540 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1036.234710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.234710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.928448 (E_RNA) where: Base-Base interactions energy: -707.652 where: short stacking energy: -331.728 Base-Backbone interact. energy: -1.629 local terms energy: -327.647030 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -76.806 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -98.059 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1003.542254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.542254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.036700 (E_RNA) where: Base-Base interactions energy: -682.483 where: short stacking energy: -313.134 Base-Backbone interact. energy: 0.131 local terms energy: -321.684854 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -67.882 flat angles P-C4'-P energy: -48.099 tors. eta vs tors. theta energy: -91.218 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -945.306918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.306918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.636437 (E_RNA) where: Base-Base interactions energy: -659.281 where: short stacking energy: -305.390 Base-Backbone interact. energy: -0.600 local terms energy: -286.755496 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -81.241 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -942.518095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.518095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.491564 (E_RNA) where: Base-Base interactions energy: -662.225 where: short stacking energy: -278.243 Base-Backbone interact. energy: 0.620 local terms energy: -281.886949 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -78.897 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: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -887.605710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.605710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.396502 (E_RNA) where: Base-Base interactions energy: -602.189 where: short stacking energy: -273.732 Base-Backbone interact. energy: 1.298 local terms energy: -288.506265 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -70.995 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -74.437 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -863.479784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.479784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.003714 (E_RNA) where: Base-Base interactions energy: -606.331 where: short stacking energy: -250.005 Base-Backbone interact. energy: -0.444 local terms energy: -258.229063 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -69.316 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -70.292 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: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1153.062669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.062669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.256876 (E_RNA) where: Base-Base interactions energy: -779.106 where: short stacking energy: -378.206 Base-Backbone interact. energy: -1.380 local terms energy: -372.770899 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -76.771 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -107.727 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1113.178088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.178088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.392808 (E_RNA) where: Base-Base interactions energy: -746.161 where: short stacking energy: -360.580 Base-Backbone interact. energy: -0.375 local terms energy: -367.856961 where: bonds (distance) C4'-P energy: -60.545 bonds (distance) P-C4' energy: -71.810 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -53.425 tors. eta vs tors. theta energy: -104.296 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1089.752433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.752433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.341149 (E_RNA) where: Base-Base interactions energy: -747.132 where: short stacking energy: -356.663 Base-Backbone interact. energy: -1.063 local terms energy: -342.146644 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -74.595 flat angles P-C4'-P energy: -50.205 tors. eta vs tors. theta energy: -102.383 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1058.123992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.123992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.782863 (E_RNA) where: Base-Base interactions energy: -717.730 where: short stacking energy: -332.530 Base-Backbone interact. energy: -1.283 local terms energy: -339.770045 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -67.375 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -100.566 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1023.622013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.622013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.559446 (E_RNA) where: Base-Base interactions energy: -711.569 where: short stacking energy: -321.551 Base-Backbone interact. energy: -1.483 local terms energy: -311.507829 where: bonds (distance) C4'-P energy: -58.441 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -66.257 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -85.199 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1015.024655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.024655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.501032 (E_RNA) where: Base-Base interactions energy: -690.807 where: short stacking energy: -325.336 Base-Backbone interact. energy: 1.022 local terms energy: -325.715601 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -64.045 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -48.664 tors. eta vs tors. theta energy: -93.903 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -960.267744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.267744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.855685 (E_RNA) where: Base-Base interactions energy: -652.849 where: short stacking energy: -288.223 Base-Backbone interact. energy: 0.104 local terms energy: -308.110988 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -64.683 flat angles C4'-P-C4' energy: -70.243 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -893.745028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.745028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.284856 (E_RNA) where: Base-Base interactions energy: -600.120 where: short stacking energy: -266.426 Base-Backbone interact. energy: -0.736 local terms energy: -293.428835 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -64.586 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -75.287 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -871.395978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.395978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.795669 (E_RNA) where: Base-Base interactions energy: -607.844 where: short stacking energy: -272.582 Base-Backbone interact. energy: -0.706 local terms energy: -264.246129 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -78.979 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -849.731112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.731112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.016616 (E_RNA) where: Base-Base interactions energy: -601.714 where: short stacking energy: -256.955 Base-Backbone interact. energy: -1.687 local terms energy: -249.615077 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -68.318 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: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1158.344577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.344577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.851446 (E_RNA) where: Base-Base interactions energy: -788.049 where: short stacking energy: -373.373 Base-Backbone interact. energy: -0.975 local terms energy: -369.826859 where: bonds (distance) C4'-P energy: -61.832 bonds (distance) P-C4' energy: -68.199 flat angles C4'-P-C4' energy: -75.801 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -110.366 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1110.034747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.034747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.991770 (E_RNA) where: Base-Base interactions energy: -746.434 where: short stacking energy: -361.691 Base-Backbone interact. energy: 0.154 local terms energy: -364.711633 where: bonds (distance) C4'-P energy: -62.950 bonds (distance) P-C4' energy: -68.521 flat angles C4'-P-C4' energy: -81.643 flat angles P-C4'-P energy: -51.898 tors. eta vs tors. theta energy: -99.700 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1080.756488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.756488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.922445 (E_RNA) where: Base-Base interactions energy: -732.087 where: short stacking energy: -339.218 Base-Backbone interact. energy: -0.883 local terms energy: -347.952255 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -65.392 flat angles C4'-P-C4' energy: -70.390 flat angles P-C4'-P energy: -56.418 tors. eta vs tors. theta energy: -100.590 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1040.638298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.638298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.998010 (E_RNA) where: Base-Base interactions energy: -723.357 where: short stacking energy: -337.420 Base-Backbone interact. energy: 0.319 local terms energy: -317.959759 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -95.819 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1021.621053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.621053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.079020 (E_RNA) where: Base-Base interactions energy: -710.099 where: short stacking energy: -323.565 Base-Backbone interact. energy: 0.100 local terms energy: -312.079599 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -67.151 flat angles P-C4'-P energy: -47.936 tors. eta vs tors. theta energy: -93.935 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -983.522471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.522471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.917518 (E_RNA) where: Base-Base interactions energy: -681.494 where: short stacking energy: -293.026 Base-Backbone interact. energy: -0.425 local terms energy: -301.998916 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -80.652 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -983.225692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.225692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.979070 (E_RNA) where: Base-Base interactions energy: -684.315 where: short stacking energy: -298.309 Base-Backbone interact. energy: -0.451 local terms energy: -299.213387 where: bonds (distance) C4'-P energy: -58.852 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -84.421 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: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -906.745385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.745385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.349408 (E_RNA) where: Base-Base interactions energy: -633.811 where: short stacking energy: -275.826 Base-Backbone interact. energy: 0.059 local terms energy: -273.597299 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -79.851 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -861.908571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.908571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.698995 (E_RNA) where: Base-Base interactions energy: -589.060 where: short stacking energy: -237.534 Base-Backbone interact. energy: 0.061 local terms energy: -273.699944 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -64.999 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: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -865.430097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.430097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.519754 (E_RNA) where: Base-Base interactions energy: -587.940 where: short stacking energy: -245.463 Base-Backbone interact. energy: 1.088 local terms energy: -279.667367 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -73.784 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1142.093296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.093296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.320803 (E_RNA) where: Base-Base interactions energy: -776.445 where: short stacking energy: -363.918 Base-Backbone interact. energy: 2.774 local terms energy: -368.649403 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -74.979 flat angles P-C4'-P energy: -51.964 tors. eta vs tors. theta energy: -107.792 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1107.913630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.913630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.644564 (E_RNA) where: Base-Base interactions energy: -753.461 where: short stacking energy: -360.754 Base-Backbone interact. energy: -0.096 local terms energy: -355.087250 where: bonds (distance) C4'-P energy: -61.725 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -52.145 tors. eta vs tors. theta energy: -102.945 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1080.643389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.643389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.140403 (E_RNA) where: Base-Base interactions energy: -722.575 where: short stacking energy: -344.718 Base-Backbone interact. energy: -0.452 local terms energy: -358.113627 where: bonds (distance) C4'-P energy: -69.937 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -74.046 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -97.979 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1019.775383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.775383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.088019 (E_RNA) where: Base-Base interactions energy: -694.214 where: short stacking energy: -314.411 Base-Backbone interact. energy: -1.247 local terms energy: -324.627752 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -72.778 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1016.602248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.602248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.258142 (E_RNA) where: Base-Base interactions energy: -693.813 where: short stacking energy: -313.637 Base-Backbone interact. energy: -0.594 local terms energy: -322.851035 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -60.674 flat angles C4'-P-C4' energy: -64.856 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -93.602 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -959.426819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.426819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.496084 (E_RNA) where: Base-Base interactions energy: -661.534 where: short stacking energy: -288.582 Base-Backbone interact. energy: -0.483 local terms energy: -298.478800 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -76.135 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -970.251214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.251214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.047069 (E_RNA) where: Base-Base interactions energy: -669.517 where: short stacking energy: -291.891 Base-Backbone interact. energy: -0.199 local terms energy: -301.331602 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -82.571 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -904.275408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.275408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.941929 (E_RNA) where: Base-Base interactions energy: -625.889 where: short stacking energy: -281.277 Base-Backbone interact. energy: -0.725 local terms energy: -278.327222 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -68.332 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -76.374 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -918.104308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.104308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.657315 (E_RNA) where: Base-Base interactions energy: -633.912 where: short stacking energy: -279.334 Base-Backbone interact. energy: -0.796 local terms energy: -283.949274 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -61.861 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -871.036247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.036247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.789944 (E_RNA) where: Base-Base interactions energy: -595.850 where: short stacking energy: -252.491 Base-Backbone interact. energy: 0.322 local terms energy: -278.262139 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1142.904111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.904111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.382394 (E_RNA) where: Base-Base interactions energy: -775.968 where: short stacking energy: -358.827 Base-Backbone interact. energy: -0.896 local terms energy: -366.518195 where: bonds (distance) C4'-P energy: -64.673 bonds (distance) P-C4' energy: -74.649 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -50.955 tors. eta vs tors. theta energy: -100.180 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1140.193604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.193604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.801879 (E_RNA) where: Base-Base interactions energy: -772.620 where: short stacking energy: -365.847 Base-Backbone interact. energy: -1.024 local terms energy: -367.157501 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -84.445 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -107.610 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1084.225727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.225727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.904606 (E_RNA) where: Base-Base interactions energy: -742.821 where: short stacking energy: -356.016 Base-Backbone interact. energy: -0.260 local terms energy: -341.823557 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -60.333 flat angles C4'-P-C4' energy: -77.431 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -96.756 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: 385 Temperature: 1.050000 Total energy: -1038.193293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.193293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.750267 (E_RNA) where: Base-Base interactions energy: -713.549 where: short stacking energy: -323.105 Base-Backbone interact. energy: -0.260 local terms energy: -324.940849 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -70.831 flat angles P-C4'-P energy: -52.555 tors. eta vs tors. theta energy: -89.188 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1034.806764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.806764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.236599 (E_RNA) where: Base-Base interactions energy: -715.379 where: short stacking energy: -336.874 Base-Backbone interact. energy: 1.514 local terms energy: -321.371323 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -97.321 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -983.504586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.504586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.178805 (E_RNA) where: Base-Base interactions energy: -681.455 where: short stacking energy: -298.542 Base-Backbone interact. energy: -1.418 local terms energy: -301.306067 where: bonds (distance) C4'-P energy: -63.220 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -89.418 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -973.222331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.222331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.980179 (E_RNA) where: Base-Base interactions energy: -667.423 where: short stacking energy: -309.119 Base-Backbone interact. energy: -0.591 local terms energy: -305.966089 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -69.848 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -87.220 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -949.016934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.016934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.385538 (E_RNA) where: Base-Base interactions energy: -649.737 where: short stacking energy: -280.209 Base-Backbone interact. energy: -1.711 local terms energy: -299.937304 where: bonds (distance) C4'-P energy: -58.566 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -80.393 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -893.455187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.455187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.687971 (E_RNA) where: Base-Base interactions energy: -614.307 where: short stacking energy: -269.868 Base-Backbone interact. energy: -0.768 local terms energy: -279.613611 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -71.998 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -887.985961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.985961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.039074 (E_RNA) where: Base-Base interactions energy: -626.196 where: short stacking energy: -270.362 Base-Backbone interact. energy: -0.742 local terms energy: -263.101228 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -61.187 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -75.161 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1139.580432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.580432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.093324 (E_RNA) where: Base-Base interactions energy: -768.310 where: short stacking energy: -366.418 Base-Backbone interact. energy: 1.341 local terms energy: -373.123612 where: bonds (distance) C4'-P energy: -72.939 bonds (distance) P-C4' energy: -67.182 flat angles C4'-P-C4' energy: -77.973 flat angles P-C4'-P energy: -49.985 tors. eta vs tors. theta energy: -105.044 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1144.684657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.684657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.780106 (E_RNA) where: Base-Base interactions energy: -784.222 where: short stacking energy: -367.827 Base-Backbone interact. energy: 0.210 local terms energy: -360.768601 where: bonds (distance) C4'-P energy: -65.171 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -76.817 flat angles P-C4'-P energy: -56.576 tors. eta vs tors. theta energy: -111.277 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1062.389516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.389516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.856358 (E_RNA) where: Base-Base interactions energy: -738.167 where: short stacking energy: -350.312 Base-Backbone interact. energy: -0.731 local terms energy: -323.958408 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -71.355 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -96.828 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1044.418954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.418954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.064584 (E_RNA) where: Base-Base interactions energy: -716.066 where: short stacking energy: -336.389 Base-Backbone interact. energy: -0.162 local terms energy: -328.835990 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -53.864 tors. eta vs tors. theta energy: -97.350 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1019.665672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.665672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.242943 (E_RNA) where: Base-Base interactions energy: -701.034 where: short stacking energy: -330.779 Base-Backbone interact. energy: 1.107 local terms energy: -320.315897 where: bonds (distance) C4'-P energy: -56.836 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -68.844 flat angles P-C4'-P energy: -48.202 tors. eta vs tors. theta energy: -95.671 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -978.826717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.826717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.297481 (E_RNA) where: Base-Base interactions energy: -681.395 where: short stacking energy: -311.066 Base-Backbone interact. energy: -0.200 local terms energy: -298.703053 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -53.065 tors. eta vs tors. theta energy: -89.150 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -953.430658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.430658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.941032 (E_RNA) where: Base-Base interactions energy: -649.391 where: short stacking energy: -286.902 Base-Backbone interact. energy: -0.888 local terms energy: -303.662477 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -66.931 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -80.687 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -937.084002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.084002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.917849 (E_RNA) where: Base-Base interactions energy: -643.382 where: short stacking energy: -275.379 Base-Backbone interact. energy: -0.476 local terms energy: -295.059288 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -85.835 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -887.588492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.588492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.069981 (E_RNA) where: Base-Base interactions energy: -617.095 where: short stacking energy: -275.915 Base-Backbone interact. energy: -0.653 local terms energy: -271.321407 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -62.930 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -82.324 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -885.734273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.734273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.493978 (E_RNA) where: Base-Base interactions energy: -616.090 where: short stacking energy: -261.175 Base-Backbone interact. energy: -1.399 local terms energy: -270.005207 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -68.772 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1152.302787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.302787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.847854 (E_RNA) where: Base-Base interactions energy: -786.579 where: short stacking energy: -361.099 Base-Backbone interact. energy: 0.724 local terms energy: -366.992969 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -66.386 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -102.909 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1084.493430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.493430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.772062 (E_RNA) where: Base-Base interactions energy: -745.860 where: short stacking energy: -334.200 Base-Backbone interact. energy: -0.837 local terms energy: -338.075545 where: bonds (distance) C4'-P energy: -63.249 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -74.672 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -92.768 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1112.210520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.210520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.578246 (E_RNA) where: Base-Base interactions energy: -764.762 where: short stacking energy: -367.710 Base-Backbone interact. energy: -0.072 local terms energy: -347.743538 where: bonds (distance) C4'-P energy: -63.771 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -74.842 flat angles P-C4'-P energy: -53.038 tors. eta vs tors. theta energy: -99.422 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1058.637684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.637684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.303712 (E_RNA) where: Base-Base interactions energy: -717.822 where: short stacking energy: -344.224 Base-Backbone interact. energy: -0.377 local terms energy: -341.105366 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -68.954 flat angles C4'-P-C4' energy: -70.329 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -100.837 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1023.477558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.477558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.701116 (E_RNA) where: Base-Base interactions energy: -695.498 where: short stacking energy: -311.423 Base-Backbone interact. energy: -2.876 local terms energy: -325.327086 where: bonds (distance) C4'-P energy: -64.374 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -64.373 flat angles P-C4'-P energy: -50.170 tors. eta vs tors. theta energy: -86.529 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -994.676885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.676885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.131455 (E_RNA) where: Base-Base interactions energy: -699.729 where: short stacking energy: -313.840 Base-Backbone interact. energy: -0.835 local terms energy: -294.568268 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -54.598 flat angles C4'-P-C4' energy: -62.917 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -86.795 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -967.520296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.520296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.229047 (E_RNA) where: Base-Base interactions energy: -679.862 where: short stacking energy: -303.325 Base-Backbone interact. energy: -0.564 local terms energy: -287.803693 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -79.587 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -923.252112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.252112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.649379 (E_RNA) where: Base-Base interactions energy: -644.463 where: short stacking energy: -291.532 Base-Backbone interact. energy: 3.086 local terms energy: -283.272936 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -63.093 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -83.698 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -905.048929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.048929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.384881 (E_RNA) where: Base-Base interactions energy: -631.890 where: short stacking energy: -268.592 Base-Backbone interact. energy: -0.049 local terms energy: -273.445138 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -71.459 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -895.611259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.611259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.853906 (E_RNA) where: Base-Base interactions energy: -634.183 where: short stacking energy: -292.533 Base-Backbone interact. energy: -1.720 local terms energy: -259.950847 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -77.977 Dist. restrs. and SS energy: 0.243 (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: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1129.142515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.142515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.653859 (E_RNA) where: Base-Base interactions energy: -779.705 where: short stacking energy: -357.341 Base-Backbone interact. energy: -0.715 local terms energy: -349.233977 where: bonds (distance) C4'-P energy: -62.779 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -106.657 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1079.373253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.373253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.602994 (E_RNA) where: Base-Base interactions energy: -735.073 where: short stacking energy: -335.522 Base-Backbone interact. energy: -0.359 local terms energy: -344.170744 where: bonds (distance) C4'-P energy: -72.010 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -72.161 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -90.865 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1131.729909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.729909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.121085 (E_RNA) where: Base-Base interactions energy: -780.566 where: short stacking energy: -365.467 Base-Backbone interact. energy: -0.625 local terms energy: -350.930547 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -75.600 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -104.165 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1069.212031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.212031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.033075 (E_RNA) where: Base-Base interactions energy: -730.093 where: short stacking energy: -345.256 Base-Backbone interact. energy: -0.439 local terms energy: -339.500937 where: bonds (distance) C4'-P energy: -59.295 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -70.731 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -107.450 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1036.583740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.583740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.298065 (E_RNA) where: Base-Base interactions energy: -716.670 where: short stacking energy: -332.046 Base-Backbone interact. energy: -0.439 local terms energy: -320.188156 where: bonds (distance) C4'-P energy: -57.485 bonds (distance) P-C4' energy: -63.714 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -93.678 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: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -999.627762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.627762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.363854 (E_RNA) where: Base-Base interactions energy: -689.639 where: short stacking energy: -311.096 Base-Backbone interact. energy: -0.810 local terms energy: -311.915324 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -64.183 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -92.752 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -975.963850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.963850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.253501 (E_RNA) where: Base-Base interactions energy: -671.125 where: short stacking energy: -301.218 Base-Backbone interact. energy: -0.399 local terms energy: -304.729078 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -69.505 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -83.885 Dist. restrs. and SS energy: 0.290 (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: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -916.331070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.331070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.255358 (E_RNA) where: Base-Base interactions energy: -654.314 where: short stacking energy: -280.151 Base-Backbone interact. energy: 0.033 local terms energy: -262.974277 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -74.295 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -954.684470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.684470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.648037 (E_RNA) where: Base-Base interactions energy: -681.502 where: short stacking energy: -296.427 Base-Backbone interact. energy: -1.397 local terms energy: -272.749257 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -81.139 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -860.131327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.131327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.707697 (E_RNA) where: Base-Base interactions energy: -590.282 where: short stacking energy: -244.020 Base-Backbone interact. energy: -0.999 local terms energy: -270.426017 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -69.829 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -75.488 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1149.828859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.828859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.424482 (E_RNA) where: Base-Base interactions energy: -774.364 where: short stacking energy: -368.616 Base-Backbone interact. energy: -0.400 local terms energy: -375.660809 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -80.231 flat angles P-C4'-P energy: -50.088 tors. eta vs tors. theta energy: -112.683 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1134.569990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.569990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.139586 (E_RNA) where: Base-Base interactions energy: -785.353 where: short stacking energy: -369.825 Base-Backbone interact. energy: 3.413 local terms energy: -353.200350 where: bonds (distance) C4'-P energy: -64.310 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -69.223 flat angles P-C4'-P energy: -55.156 tors. eta vs tors. theta energy: -103.718 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1054.988141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.988141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.500238 (E_RNA) where: Base-Base interactions energy: -720.932 where: short stacking energy: -334.895 Base-Backbone interact. energy: 0.192 local terms energy: -334.760243 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -70.427 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -98.046 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1056.258880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.258880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.808713 (E_RNA) where: Base-Base interactions energy: -736.127 where: short stacking energy: -333.478 Base-Backbone interact. energy: 3.568 local terms energy: -324.249887 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -63.801 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -94.627 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1010.648572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.648572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.302628 (E_RNA) where: Base-Base interactions energy: -691.129 where: short stacking energy: -321.036 Base-Backbone interact. energy: -0.708 local terms energy: -319.465818 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -47.501 tors. eta vs tors. theta energy: -88.875 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -983.479299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.479299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.349429 (E_RNA) where: Base-Base interactions energy: -672.726 where: short stacking energy: -313.911 Base-Backbone interact. energy: 3.091 local terms energy: -314.713648 where: bonds (distance) C4'-P energy: -63.299 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -93.236 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -954.574353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.574353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.766772 (E_RNA) where: Base-Base interactions energy: -639.353 where: short stacking energy: -283.379 Base-Backbone interact. energy: -1.805 local terms energy: -314.609119 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -73.562 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -87.325 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -967.353902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.353902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.028867 (E_RNA) where: Base-Base interactions energy: -672.665 where: short stacking energy: -298.710 Base-Backbone interact. energy: -1.628 local terms energy: -293.735728 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -88.564 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -893.021828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.021828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.578073 (E_RNA) where: Base-Base interactions energy: -622.164 where: short stacking energy: -286.296 Base-Backbone interact. energy: 1.953 local terms energy: -273.366763 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -73.185 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: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -890.022026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.022026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.273643 (E_RNA) where: Base-Base interactions energy: -619.061 where: short stacking energy: -288.023 Base-Backbone interact. energy: -1.207 local terms energy: -271.005504 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -83.874 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1151.034784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.034784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.419338 (E_RNA) where: Base-Base interactions energy: -782.555 where: short stacking energy: -378.434 Base-Backbone interact. energy: -0.492 local terms energy: -368.372046 where: bonds (distance) C4'-P energy: -65.401 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -81.259 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -109.932 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1127.985479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.985479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.182141 (E_RNA) where: Base-Base interactions energy: -768.718 where: short stacking energy: -371.468 Base-Backbone interact. energy: -0.545 local terms energy: -358.919243 where: bonds (distance) C4'-P energy: -67.513 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -78.890 flat angles P-C4'-P energy: -51.223 tors. eta vs tors. theta energy: -104.956 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1067.713360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.713360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.435975 (E_RNA) where: Base-Base interactions energy: -726.773 where: short stacking energy: -338.970 Base-Backbone interact. energy: -0.549 local terms energy: -341.113475 where: bonds (distance) C4'-P energy: -65.428 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -68.664 flat angles P-C4'-P energy: -53.846 tors. eta vs tors. theta energy: -94.958 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1031.123116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.123116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.684134 (E_RNA) where: Base-Base interactions energy: -702.287 where: short stacking energy: -317.355 Base-Backbone interact. energy: -0.914 local terms energy: -328.483547 where: bonds (distance) C4'-P energy: -60.058 bonds (distance) P-C4' energy: -72.530 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -91.950 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1027.288979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.288979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.783252 (E_RNA) where: Base-Base interactions energy: -694.642 where: short stacking energy: -321.864 Base-Backbone interact. energy: -0.140 local terms energy: -334.001332 where: bonds (distance) C4'-P energy: -60.903 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -68.069 flat angles P-C4'-P energy: -53.311 tors. eta vs tors. theta energy: -93.994 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1008.449185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.449185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.710175 (E_RNA) where: Base-Base interactions energy: -690.780 where: short stacking energy: -312.113 Base-Backbone interact. energy: 1.369 local terms energy: -319.299990 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -89.234 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -958.568234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.568234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.006675 (E_RNA) where: Base-Base interactions energy: -667.191 where: short stacking energy: -291.354 Base-Backbone interact. energy: -2.695 local terms energy: -289.119755 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -61.236 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -88.714 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -939.640722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.640722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.217852 (E_RNA) where: Base-Base interactions energy: -649.594 where: short stacking energy: -280.690 Base-Backbone interact. energy: -0.561 local terms energy: -290.062449 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -879.356764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.356764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.339928 (E_RNA) where: Base-Base interactions energy: -610.160 where: short stacking energy: -274.094 Base-Backbone interact. energy: -0.660 local terms energy: -269.520123 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -81.916 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -860.501929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.501929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.013866 (E_RNA) where: Base-Base interactions energy: -584.811 where: short stacking energy: -249.350 Base-Backbone interact. energy: -1.497 local terms energy: -275.705570 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -64.532 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -73.743 Dist. restrs. and SS energy: 1.512 (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: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1143.535248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.535248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.642114 (E_RNA) where: Base-Base interactions energy: -771.381 where: short stacking energy: -370.452 Base-Backbone interact. energy: -0.093 local terms energy: -372.167266 where: bonds (distance) C4'-P energy: -66.955 bonds (distance) P-C4' energy: -66.172 flat angles C4'-P-C4' energy: -75.037 flat angles P-C4'-P energy: -57.814 tors. eta vs tors. theta energy: -106.189 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1117.200818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.200818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.589041 (E_RNA) where: Base-Base interactions energy: -777.245 where: short stacking energy: -372.689 Base-Backbone interact. energy: -0.350 local terms energy: -339.993930 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -75.197 flat angles P-C4'-P energy: -51.666 tors. eta vs tors. theta energy: -107.833 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1068.332776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.332776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.916615 (E_RNA) where: Base-Base interactions energy: -726.143 where: short stacking energy: -342.175 Base-Backbone interact. energy: -0.056 local terms energy: -342.717654 where: bonds (distance) C4'-P energy: -67.174 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -97.408 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1065.669891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.669891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.636263 (E_RNA) where: Base-Base interactions energy: -738.679 where: short stacking energy: -335.990 Base-Backbone interact. energy: 0.615 local terms energy: -328.571623 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -77.511 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -99.593 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1032.258220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.258220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.431627 (E_RNA) where: Base-Base interactions energy: -714.415 where: short stacking energy: -317.193 Base-Backbone interact. energy: 0.332 local terms energy: -318.348344 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -50.949 tors. eta vs tors. theta energy: -92.556 Dist. restrs. and SS energy: 0.173 (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: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -983.015622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.015622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.334025 (E_RNA) where: Base-Base interactions energy: -664.012 where: short stacking energy: -310.506 Base-Backbone interact. energy: -0.564 local terms energy: -318.757694 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -93.029 Dist. restrs. and SS energy: 0.318 (S_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: 391 Temperature: 1.200000 Total energy: -926.482547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.482547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.216420 (E_RNA) where: Base-Base interactions energy: -635.464 where: short stacking energy: -293.038 Base-Backbone interact. energy: -1.446 local terms energy: -290.306356 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -66.063 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -82.365 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -914.213117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.213117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.317307 (E_RNA) where: Base-Base interactions energy: -618.841 where: short stacking energy: -284.294 Base-Backbone interact. energy: 0.266 local terms energy: -297.742703 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -80.868 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -917.806082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.806082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.625853 (E_RNA) where: Base-Base interactions energy: -648.246 where: short stacking energy: -294.899 Base-Backbone interact. energy: -1.152 local terms energy: -269.227430 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -79.630 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -876.986188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.986188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.262040 (E_RNA) where: Base-Base interactions energy: -606.823 where: short stacking energy: -255.637 Base-Backbone interact. energy: -0.383 local terms energy: -271.055844 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1167.352870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.352870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.514696 (E_RNA) where: Base-Base interactions energy: -790.852 where: short stacking energy: -382.570 Base-Backbone interact. energy: -0.868 local terms energy: -375.794060 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -62.189 flat angles C4'-P-C4' energy: -78.435 flat angles P-C4'-P energy: -57.894 tors. eta vs tors. theta energy: -112.926 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1134.920306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.920306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.229887 (E_RNA) where: Base-Base interactions energy: -766.007 where: short stacking energy: -357.078 Base-Backbone interact. energy: -0.656 local terms energy: -368.567704 where: bonds (distance) C4'-P energy: -60.286 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -75.694 flat angles P-C4'-P energy: -56.686 tors. eta vs tors. theta energy: -107.358 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1081.385008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.385008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.917837 (E_RNA) where: Base-Base interactions energy: -731.052 where: short stacking energy: -343.831 Base-Backbone interact. energy: -0.322 local terms energy: -350.543396 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -72.292 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -104.762 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1054.915318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.915318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.239805 (E_RNA) where: Base-Base interactions energy: -732.549 where: short stacking energy: -332.531 Base-Backbone interact. energy: -1.470 local terms energy: -321.220735 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -68.654 flat angles P-C4'-P energy: -48.673 tors. eta vs tors. theta energy: -93.393 Dist. restrs. and SS energy: 0.324 (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: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1004.731669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.731669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.031678 (E_RNA) where: Base-Base interactions energy: -682.525 where: short stacking energy: -308.879 Base-Backbone interact. energy: -0.508 local terms energy: -321.998650 where: bonds (distance) C4'-P energy: -66.759 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -46.777 tors. eta vs tors. theta energy: -82.293 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1006.232028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.232028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.838095 (E_RNA) where: Base-Base interactions energy: -677.650 where: short stacking energy: -324.119 Base-Backbone interact. energy: -0.095 local terms energy: -329.093113 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -103.345 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -929.641722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.641722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.239411 (E_RNA) where: Base-Base interactions energy: -623.873 where: short stacking energy: -272.190 Base-Backbone interact. energy: -1.005 local terms energy: -305.361249 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -64.748 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -84.186 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -887.553416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.553416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.345493 (E_RNA) where: Base-Base interactions energy: -592.436 where: short stacking energy: -247.880 Base-Backbone interact. energy: 3.289 local terms energy: -299.198343 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -72.699 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -75.228 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -915.997553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.997553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.118821 (E_RNA) where: Base-Base interactions energy: -638.354 where: short stacking energy: -272.713 Base-Backbone interact. energy: -1.230 local terms energy: -278.534897 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -70.581 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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -861.205199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.205199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.916650 (E_RNA) where: Base-Base interactions energy: -611.240 where: short stacking energy: -280.746 Base-Backbone interact. energy: -0.706 local terms energy: -249.970942 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -77.216 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1150.008207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.008207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.155170 (E_RNA) where: Base-Base interactions energy: -779.274 where: short stacking energy: -372.643 Base-Backbone interact. energy: -1.002 local terms energy: -369.879240 where: bonds (distance) C4'-P energy: -66.607 bonds (distance) P-C4' energy: -67.701 flat angles C4'-P-C4' energy: -74.245 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -106.046 Dist. restrs. and SS energy: 0.147 (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: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1112.836950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.836950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.464908 (E_RNA) where: Base-Base interactions energy: -772.823 where: short stacking energy: -348.048 Base-Backbone interact. energy: -1.095 local terms energy: -339.547189 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -69.685 flat angles P-C4'-P energy: -51.151 tors. eta vs tors. theta energy: -98.123 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1110.524694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.524694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.932190 (E_RNA) where: Base-Base interactions energy: -742.306 where: short stacking energy: -343.790 Base-Backbone interact. energy: 2.438 local terms energy: -371.063875 where: bonds (distance) C4'-P energy: -69.665 bonds (distance) P-C4' energy: -65.128 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -64.353 tors. eta vs tors. theta energy: -103.252 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: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1062.254205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.254205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.598365 (E_RNA) where: Base-Base interactions energy: -741.305 where: short stacking energy: -341.003 Base-Backbone interact. energy: 0.177 local terms energy: -321.470600 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -101.121 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -997.808836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.808836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.602654 (E_RNA) where: Base-Base interactions energy: -711.032 where: short stacking energy: -317.008 Base-Backbone interact. energy: 2.436 local terms energy: -290.007222 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1017.438691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.438691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.326329 (E_RNA) where: Base-Base interactions energy: -682.290 where: short stacking energy: -324.167 Base-Backbone interact. energy: -1.049 local terms energy: -334.986850 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -72.884 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -96.004 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -955.094884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.094884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.715346 (E_RNA) where: Base-Base interactions energy: -647.445 where: short stacking energy: -283.243 Base-Backbone interact. energy: -0.147 local terms energy: -308.123197 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -83.050 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -915.891968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.891968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.007713 (E_RNA) where: Base-Base interactions energy: -641.043 where: short stacking energy: -284.170 Base-Backbone interact. energy: 0.876 local terms energy: -276.840695 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -63.849 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -860.164719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.164719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.475663 (E_RNA) where: Base-Base interactions energy: -591.419 where: short stacking energy: -266.181 Base-Backbone interact. energy: -0.440 local terms energy: -270.616269 where: bonds (distance) C4'-P energy: -67.274 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -67.689 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: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -878.024015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.024015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.869040 (E_RNA) where: Base-Base interactions energy: -617.706 where: short stacking energy: -270.390 Base-Backbone interact. energy: -2.552 local terms energy: -258.611718 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -79.068 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1156.829201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.829201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.436731 (E_RNA) where: Base-Base interactions energy: -777.482 where: short stacking energy: -374.596 Base-Backbone interact. energy: -0.726 local terms energy: -379.229034 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -69.128 flat angles C4'-P-C4' energy: -76.083 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -112.103 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1098.052199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.052199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.474973 (E_RNA) where: Base-Base interactions energy: -761.258 where: short stacking energy: -342.405 Base-Backbone interact. energy: 0.291 local terms energy: -337.508698 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -71.977 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -98.940 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1082.926498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.926498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.695209 (E_RNA) where: Base-Base interactions energy: -741.130 where: short stacking energy: -327.254 Base-Backbone interact. energy: -1.462 local terms energy: -341.103472 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -74.932 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -95.466 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1058.495839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.495839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.779031 (E_RNA) where: Base-Base interactions energy: -733.440 where: short stacking energy: -341.771 Base-Backbone interact. energy: -1.054 local terms energy: -324.284980 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -66.481 flat angles C4'-P-C4' energy: -70.869 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -93.254 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1032.618386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.618386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.862401 (E_RNA) where: Base-Base interactions energy: -718.652 where: short stacking energy: -330.525 Base-Backbone interact. energy: -0.265 local terms energy: -313.944936 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -60.675 flat angles C4'-P-C4' energy: -67.255 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -92.482 Dist. restrs. and SS energy: 0.244 (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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -995.358257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.358257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.732244 (E_RNA) where: Base-Base interactions energy: -685.065 where: short stacking energy: -305.076 Base-Backbone interact. energy: -0.816 local terms energy: -310.852029 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -84.262 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -979.882139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.882139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.409019 (E_RNA) where: Base-Base interactions energy: -674.423 where: short stacking energy: -315.459 Base-Backbone interact. energy: -0.705 local terms energy: -305.280568 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -66.110 flat angles P-C4'-P energy: -43.075 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -927.915072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.915072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.456838 (E_RNA) where: Base-Base interactions energy: -646.758 where: short stacking energy: -290.235 Base-Backbone interact. energy: -1.253 local terms energy: -280.445892 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -78.743 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -912.676824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.676824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.960471 (E_RNA) where: Base-Base interactions energy: -618.125 where: short stacking energy: -275.787 Base-Backbone interact. energy: 1.524 local terms energy: -297.358718 where: bonds (distance) C4'-P energy: -60.252 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -67.561 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -78.052 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -835.331157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.331157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.707896 (E_RNA) where: Base-Base interactions energy: -587.987 where: short stacking energy: -267.406 Base-Backbone interact. energy: -0.278 local terms energy: -248.442460 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -63.890 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1158.380932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.380932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.674445 (E_RNA) where: Base-Base interactions energy: -787.841 where: short stacking energy: -376.084 Base-Backbone interact. energy: -0.936 local terms energy: -369.897395 where: bonds (distance) C4'-P energy: -62.963 bonds (distance) P-C4' energy: -71.665 flat angles C4'-P-C4' energy: -76.580 flat angles P-C4'-P energy: -53.956 tors. eta vs tors. theta energy: -104.733 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1107.215263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.215263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.425838 (E_RNA) where: Base-Base interactions energy: -770.937 where: short stacking energy: -359.852 Base-Backbone interact. energy: -1.083 local terms energy: -335.404936 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -75.558 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1078.063573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.063573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.677112 (E_RNA) where: Base-Base interactions energy: -735.627 where: short stacking energy: -333.387 Base-Backbone interact. energy: -0.163 local terms energy: -342.887560 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -101.541 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1037.832686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.832686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.593605 (E_RNA) where: Base-Base interactions energy: -718.012 where: short stacking energy: -338.788 Base-Backbone interact. energy: -1.159 local terms energy: -319.422552 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -72.597 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -97.164 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1049.148899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.148899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.849917 (E_RNA) where: Base-Base interactions energy: -698.220 where: short stacking energy: -328.605 Base-Backbone interact. energy: -0.771 local terms energy: -350.858268 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -76.922 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -99.543 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -994.233239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.233239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.892463 (E_RNA) where: Base-Base interactions energy: -692.581 where: short stacking energy: -309.800 Base-Backbone interact. energy: -0.892 local terms energy: -301.419054 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -86.551 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -953.760698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.760698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.063051 (E_RNA) where: Base-Base interactions energy: -669.361 where: short stacking energy: -294.234 Base-Backbone interact. energy: -0.321 local terms energy: -284.381366 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -51.145 tors. eta vs tors. theta energy: -83.261 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -937.679860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.679860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.977351 (E_RNA) where: Base-Base interactions energy: -632.752 where: short stacking energy: -288.010 Base-Backbone interact. energy: -0.296 local terms energy: -306.929358 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -64.849 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -80.139 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: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -870.031729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.031729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.276305 (E_RNA) where: Base-Base interactions energy: -612.966 where: short stacking energy: -257.991 Base-Backbone interact. energy: 2.012 local terms energy: -260.321712 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -67.635 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -810.662548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.662548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.437243 (E_RNA) where: Base-Base interactions energy: -576.713 where: short stacking energy: -252.764 Base-Backbone interact. energy: 0.344 local terms energy: -235.067621 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1168.058142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.058142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.533433 (E_RNA) where: Base-Base interactions energy: -788.844 where: short stacking energy: -374.552 Base-Backbone interact. energy: -1.512 local terms energy: -378.177721 where: bonds (distance) C4'-P energy: -63.930 bonds (distance) P-C4' energy: -69.435 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -55.772 tors. eta vs tors. theta energy: -111.956 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1111.842808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.842808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.169010 (E_RNA) where: Base-Base interactions energy: -765.906 where: short stacking energy: -364.325 Base-Backbone interact. energy: -1.122 local terms energy: -345.141267 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -103.047 Dist. restrs. and SS energy: 0.326 (S_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: 396 Temperature: 1.000000 Total energy: -1089.854052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.854052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.366328 (E_RNA) where: Base-Base interactions energy: -736.494 where: short stacking energy: -344.133 Base-Backbone interact. energy: -0.529 local terms energy: -353.343515 where: bonds (distance) C4'-P energy: -65.780 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -77.871 flat angles P-C4'-P energy: -48.795 tors. eta vs tors. theta energy: -94.924 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1045.725720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.725720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.759075 (E_RNA) where: Base-Base interactions energy: -723.720 where: short stacking energy: -334.444 Base-Backbone interact. energy: -0.686 local terms energy: -322.352348 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -97.663 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1008.240284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.240284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.231028 (E_RNA) where: Base-Base interactions energy: -695.857 where: short stacking energy: -303.533 Base-Backbone interact. energy: -1.354 local terms energy: -312.020576 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -76.508 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1014.499557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.499557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.900334 (E_RNA) where: Base-Base interactions energy: -706.271 where: short stacking energy: -324.967 Base-Backbone interact. energy: -0.017 local terms energy: -308.612447 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -93.013 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -974.349494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.349494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.910475 (E_RNA) where: Base-Base interactions energy: -675.005 where: short stacking energy: -311.712 Base-Backbone interact. energy: 0.918 local terms energy: -300.823931 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -89.586 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -946.104092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.104092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.905230 (E_RNA) where: Base-Base interactions energy: -656.434 where: short stacking energy: -294.988 Base-Backbone interact. energy: 0.057 local terms energy: -290.529005 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -84.496 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -919.974903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.974903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.368620 (E_RNA) where: Base-Base interactions energy: -652.416 where: short stacking energy: -292.323 Base-Backbone interact. energy: 2.206 local terms energy: -270.159278 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -84.445 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -846.490843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.490843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.332586 (E_RNA) where: Base-Base interactions energy: -591.462 where: short stacking energy: -255.398 Base-Backbone interact. energy: 2.339 local terms energy: -258.209925 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -66.366 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1167.738059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.738059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.895287 (E_RNA) where: Base-Base interactions energy: -782.886 where: short stacking energy: -373.250 Base-Backbone interact. energy: -1.226 local terms energy: -384.783719 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -81.740 flat angles P-C4'-P energy: -58.464 tors. eta vs tors. theta energy: -112.267 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1118.840672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.840672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.241649 (E_RNA) where: Base-Base interactions energy: -754.628 where: short stacking energy: -354.389 Base-Backbone interact. energy: -1.085 local terms energy: -363.528540 where: bonds (distance) C4'-P energy: -65.012 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -52.231 tors. eta vs tors. theta energy: -104.207 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1088.588554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.588554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.710741 (E_RNA) where: Base-Base interactions energy: -741.162 where: short stacking energy: -344.735 Base-Backbone interact. energy: -2.358 local terms energy: -345.190607 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -63.295 flat angles C4'-P-C4' energy: -73.860 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -103.074 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1067.852373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.852373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.995097 (E_RNA) where: Base-Base interactions energy: -736.872 where: short stacking energy: -320.463 Base-Backbone interact. energy: 0.911 local terms energy: -332.034073 where: bonds (distance) C4'-P energy: -61.360 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -86.376 Dist. restrs. and SS energy: 0.143 (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: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1023.054501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.054501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.751044 (E_RNA) where: Base-Base interactions energy: -696.257 where: short stacking energy: -329.125 Base-Backbone interact. energy: -0.267 local terms energy: -327.227339 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -65.878 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -101.861 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1014.069762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.069762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.660039 (E_RNA) where: Base-Base interactions energy: -689.535 where: short stacking energy: -327.459 Base-Backbone interact. energy: 0.811 local terms energy: -325.935651 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -49.130 tors. eta vs tors. theta energy: -102.549 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -962.151272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.151272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.891637 (E_RNA) where: Base-Base interactions energy: -665.406 where: short stacking energy: -292.529 Base-Backbone interact. energy: -0.318 local terms energy: -297.167676 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -60.270 flat angles C4'-P-C4' energy: -64.615 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -77.081 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -948.860884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.860884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.174896 (E_RNA) where: Base-Base interactions energy: -656.561 where: short stacking energy: -294.812 Base-Backbone interact. energy: -0.264 local terms energy: -292.350723 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -82.465 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -912.797710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.797710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.503147 (E_RNA) where: Base-Base interactions energy: -617.627 where: short stacking energy: -260.029 Base-Backbone interact. energy: -0.138 local terms energy: -295.738052 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -57.824 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -79.707 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: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -832.391442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.391442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.479802 (E_RNA) where: Base-Base interactions energy: -584.182 where: short stacking energy: -260.511 Base-Backbone interact. energy: -1.654 local terms energy: -247.644156 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -77.671 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1180.343125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.343125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.516180 (E_RNA) where: Base-Base interactions energy: -798.836 where: short stacking energy: -386.703 Base-Backbone interact. energy: -0.624 local terms energy: -381.055689 where: bonds (distance) C4'-P energy: -66.613 bonds (distance) P-C4' energy: -68.439 flat angles C4'-P-C4' energy: -76.339 flat angles P-C4'-P energy: -54.907 tors. eta vs tors. theta energy: -114.758 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1127.874494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.874494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.732653 (E_RNA) where: Base-Base interactions energy: -775.340 where: short stacking energy: -357.234 Base-Backbone interact. energy: 0.107 local terms energy: -353.499339 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -69.331 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -103.937 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1084.926686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.926686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.925910 (E_RNA) where: Base-Base interactions energy: -739.914 where: short stacking energy: -335.646 Base-Backbone interact. energy: -0.830 local terms energy: -345.181946 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -64.532 flat angles C4'-P-C4' energy: -77.387 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -96.450 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1067.020673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.020673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.797669 (E_RNA) where: Base-Base interactions energy: -733.922 where: short stacking energy: -347.102 Base-Backbone interact. energy: -1.777 local terms energy: -332.098981 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -102.582 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1010.914805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.914805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.802682 (E_RNA) where: Base-Base interactions energy: -687.448 where: short stacking energy: -307.497 Base-Backbone interact. energy: -1.090 local terms energy: -323.264663 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -77.231 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -84.757 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1011.736942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.736942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.444617 (E_RNA) where: Base-Base interactions energy: -704.194 where: short stacking energy: -315.335 Base-Backbone interact. energy: -0.393 local terms energy: -307.857219 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -93.796 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1007.266473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.266473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.949557 (E_RNA) where: Base-Base interactions energy: -697.400 where: short stacking energy: -318.605 Base-Backbone interact. energy: -0.004 local terms energy: -310.546135 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -95.391 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -951.675985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.675985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.409196 (E_RNA) where: Base-Base interactions energy: -656.108 where: short stacking energy: -293.609 Base-Backbone interact. energy: -0.760 local terms energy: -295.541403 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -66.735 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -83.671 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -927.579831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.579831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.095221 (E_RNA) where: Base-Base interactions energy: -651.894 where: short stacking energy: -281.849 Base-Backbone interact. energy: -0.500 local terms energy: -275.701938 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -78.408 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -864.738456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.738456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.493165 (E_RNA) where: Base-Base interactions energy: -596.656 where: short stacking energy: -255.050 Base-Backbone interact. energy: -1.163 local terms energy: -267.674025 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -63.600 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1158.011570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.011570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.313763 (E_RNA) where: Base-Base interactions energy: -792.596 where: short stacking energy: -381.476 Base-Backbone interact. energy: 0.421 local terms energy: -366.138455 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -71.266 flat angles C4'-P-C4' energy: -71.844 flat angles P-C4'-P energy: -56.531 tors. eta vs tors. theta energy: -108.731 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1111.615109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.615109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.475152 (E_RNA) where: Base-Base interactions energy: -761.914 where: short stacking energy: -351.132 Base-Backbone interact. energy: -0.802 local terms energy: -349.758954 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -66.056 flat angles C4'-P-C4' energy: -73.896 flat angles P-C4'-P energy: -53.721 tors. eta vs tors. theta energy: -98.977 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1091.450690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.450690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.964697 (E_RNA) where: Base-Base interactions energy: -748.440 where: short stacking energy: -357.326 Base-Backbone interact. energy: -1.254 local terms energy: -342.270190 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -57.492 tors. eta vs tors. theta energy: -98.947 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1064.362741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.362741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.998874 (E_RNA) where: Base-Base interactions energy: -705.399 where: short stacking energy: -332.097 Base-Backbone interact. energy: -1.979 local terms energy: -357.620397 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -75.912 flat angles P-C4'-P energy: -55.850 tors. eta vs tors. theta energy: -102.987 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1042.071948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.071948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.550454 (E_RNA) where: Base-Base interactions energy: -717.654 where: short stacking energy: -340.026 Base-Backbone interact. energy: -0.206 local terms energy: -324.690588 where: bonds (distance) C4'-P energy: -61.168 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -73.076 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -98.113 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1006.302270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.302270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.915271 (E_RNA) where: Base-Base interactions energy: -684.156 where: short stacking energy: -314.069 Base-Backbone interact. energy: -0.697 local terms energy: -322.062099 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -94.879 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -954.390633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.390633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.058119 (E_RNA) where: Base-Base interactions energy: -663.136 where: short stacking energy: -297.373 Base-Backbone interact. energy: 0.453 local terms energy: -292.374852 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -65.583 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -77.335 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -972.462847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.462847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.299923 (E_RNA) where: Base-Base interactions energy: -657.668 where: short stacking energy: -301.082 Base-Backbone interact. energy: -0.507 local terms energy: -315.124923 where: bonds (distance) C4'-P energy: -54.834 bonds (distance) P-C4' energy: -65.643 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -83.161 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -929.304428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.304428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.651623 (E_RNA) where: Base-Base interactions energy: -640.944 where: short stacking energy: -278.612 Base-Backbone interact. energy: -0.284 local terms energy: -288.424103 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -80.032 Dist. restrs. and SS energy: 0.347 (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: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -836.713142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.713142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.553654 (E_RNA) where: Base-Base interactions energy: -575.289 where: short stacking energy: -247.484 Base-Backbone interact. energy: -0.805 local terms energy: -262.459814 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1145.645195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.645195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.974696 (E_RNA) where: Base-Base interactions energy: -781.722 where: short stacking energy: -370.269 Base-Backbone interact. energy: -0.751 local terms energy: -363.501741 where: bonds (distance) C4'-P energy: -59.916 bonds (distance) P-C4' energy: -69.311 flat angles C4'-P-C4' energy: -72.709 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -111.836 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1091.864610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.864610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.671019 (E_RNA) where: Base-Base interactions energy: -763.590 where: short stacking energy: -356.748 Base-Backbone interact. energy: 0.331 local terms energy: -329.411504 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -72.651 flat angles P-C4'-P energy: -49.144 tors. eta vs tors. theta energy: -90.851 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1078.462591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.462591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.088266 (E_RNA) where: Base-Base interactions energy: -731.260 where: short stacking energy: -342.106 Base-Backbone interact. energy: -1.364 local terms energy: -347.464587 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -70.786 flat angles P-C4'-P energy: -51.365 tors. eta vs tors. theta energy: -97.683 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1045.700856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.700856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.329746 (E_RNA) where: Base-Base interactions energy: -725.498 where: short stacking energy: -333.281 Base-Backbone interact. energy: -0.630 local terms energy: -320.201354 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -68.006 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -96.150 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1007.327749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.327749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.903860 (E_RNA) where: Base-Base interactions energy: -694.075 where: short stacking energy: -315.964 Base-Backbone interact. energy: -1.686 local terms energy: -312.142995 where: bonds (distance) C4'-P energy: -61.992 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -74.044 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -88.328 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -998.321552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.321552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.143940 (E_RNA) where: Base-Base interactions energy: -675.413 where: short stacking energy: -318.533 Base-Backbone interact. energy: -0.620 local terms energy: -323.110691 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -70.159 flat angles C4'-P-C4' energy: -69.015 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -84.237 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -996.501318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.501318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.627424 (E_RNA) where: Base-Base interactions energy: -681.287 where: short stacking energy: -294.078 Base-Backbone interact. energy: -1.170 local terms energy: -315.170319 where: bonds (distance) C4'-P energy: -63.376 bonds (distance) P-C4' energy: -62.950 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -88.355 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -912.396310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.396310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.628007 (E_RNA) where: Base-Base interactions energy: -633.268 where: short stacking energy: -268.001 Base-Backbone interact. energy: -0.708 local terms energy: -278.652123 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -74.867 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -940.753642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.753642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.472257 (E_RNA) where: Base-Base interactions energy: -653.182 where: short stacking energy: -291.021 Base-Backbone interact. energy: 0.593 local terms energy: -288.884186 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -89.687 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -848.994484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.994484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.908921 (E_RNA) where: Base-Base interactions energy: -592.727 where: short stacking energy: -255.219 Base-Backbone interact. energy: 0.014 local terms energy: -260.196382 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -75.857 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1146.384684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.384684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.539266 (E_RNA) where: Base-Base interactions energy: -772.429 where: short stacking energy: -366.670 Base-Backbone interact. energy: -0.694 local terms energy: -373.416440 where: bonds (distance) C4'-P energy: -68.252 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -81.128 flat angles P-C4'-P energy: -58.710 tors. eta vs tors. theta energy: -106.235 Dist. restrs. and SS energy: 0.155 (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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1095.371942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.371942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.846344 (E_RNA) where: Base-Base interactions energy: -738.887 where: short stacking energy: -337.080 Base-Backbone interact. energy: -1.088 local terms energy: -355.872049 where: bonds (distance) C4'-P energy: -57.637 bonds (distance) P-C4' energy: -70.654 flat angles C4'-P-C4' energy: -73.600 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -98.336 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1082.662069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.662069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.089499 (E_RNA) where: Base-Base interactions energy: -746.778 where: short stacking energy: -330.902 Base-Backbone interact. energy: -3.973 local terms energy: -332.338338 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -103.515 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1025.149606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.149606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.787085 (E_RNA) where: Base-Base interactions energy: -700.704 where: short stacking energy: -310.784 Base-Backbone interact. energy: -0.665 local terms energy: -324.418024 where: bonds (distance) C4'-P energy: -65.131 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -85.984 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1048.793926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.793926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.360164 (E_RNA) where: Base-Base interactions energy: -728.150 where: short stacking energy: -323.438 Base-Backbone interact. energy: 0.158 local terms energy: -321.367542 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -100.428 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -988.264666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.264666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.392379 (E_RNA) where: Base-Base interactions energy: -690.607 where: short stacking energy: -305.859 Base-Backbone interact. energy: -2.064 local terms energy: -296.721321 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -86.334 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -966.225064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.225064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.164042 (E_RNA) where: Base-Base interactions energy: -657.108 where: short stacking energy: -300.296 Base-Backbone interact. energy: -0.829 local terms energy: -309.227722 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -82.097 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -930.235403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.235403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.968182 (E_RNA) where: Base-Base interactions energy: -656.963 where: short stacking energy: -293.150 Base-Backbone interact. energy: 1.789 local terms energy: -275.794083 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -88.704 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -929.915612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.915612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.460890 (E_RNA) where: Base-Base interactions energy: -652.275 where: short stacking energy: -288.356 Base-Backbone interact. energy: -0.620 local terms energy: -277.565300 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -85.480 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -889.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.355117 (E_RNA) where: Base-Base interactions energy: -631.608 where: short stacking energy: -269.698 Base-Backbone interact. energy: -1.323 local terms energy: -257.424406 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1158.033130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.033130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.374140 (E_RNA) where: Base-Base interactions energy: -797.766 where: short stacking energy: -373.416 Base-Backbone interact. energy: -0.708 local terms energy: -359.899579 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -75.116 flat angles P-C4'-P energy: -57.553 tors. eta vs tors. theta energy: -111.098 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1095.129293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.129293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.384994 (E_RNA) where: Base-Base interactions energy: -751.789 where: short stacking energy: -334.786 Base-Backbone interact. energy: 1.509 local terms energy: -345.105062 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -72.335 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -91.852 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1062.436299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.436299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.658956 (E_RNA) where: Base-Base interactions energy: -722.981 where: short stacking energy: -326.759 Base-Backbone interact. energy: -0.535 local terms energy: -339.143103 where: bonds (distance) C4'-P energy: -58.543 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -97.751 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1043.992308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.992308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.290055 (E_RNA) where: Base-Base interactions energy: -705.371 where: short stacking energy: -313.826 Base-Backbone interact. energy: -0.215 local terms energy: -338.704901 where: bonds (distance) C4'-P energy: -67.830 bonds (distance) P-C4' energy: -63.016 flat angles C4'-P-C4' energy: -70.979 flat angles P-C4'-P energy: -47.517 tors. eta vs tors. theta energy: -89.362 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1061.053965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.053965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.876508 (E_RNA) where: Base-Base interactions energy: -730.788 where: short stacking energy: -324.068 Base-Backbone interact. energy: -0.479 local terms energy: -330.610024 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -68.496 flat angles P-C4'-P energy: -54.132 tors. eta vs tors. theta energy: -98.340 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -989.302613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.302613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.736135 (E_RNA) where: Base-Base interactions energy: -696.269 where: short stacking energy: -305.136 Base-Backbone interact. energy: -0.160 local terms energy: -293.307132 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -84.044 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -966.781683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.781683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.581460 (E_RNA) where: Base-Base interactions energy: -675.396 where: short stacking energy: -305.329 Base-Backbone interact. energy: -0.164 local terms energy: -292.021399 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -82.023 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -921.430924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.430924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.274616 (E_RNA) where: Base-Base interactions energy: -640.624 where: short stacking energy: -292.107 Base-Backbone interact. energy: -0.143 local terms energy: -281.508529 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -82.977 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: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -890.836227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.836227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.995641 (E_RNA) where: Base-Base interactions energy: -596.589 where: short stacking energy: -268.606 Base-Backbone interact. energy: -0.739 local terms energy: -295.667665 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -81.616 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -894.519057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.519057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.287967 (E_RNA) where: Base-Base interactions energy: -612.247 where: short stacking energy: -257.453 Base-Backbone interact. energy: -0.692 local terms energy: -282.348972 where: bonds (distance) C4'-P energy: -54.555 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -63.487 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -73.000 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1141.793682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.793682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.208857 (E_RNA) where: Base-Base interactions energy: -785.286 where: short stacking energy: -365.795 Base-Backbone interact. energy: -0.548 local terms energy: -356.375149 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -66.573 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -58.383 tors. eta vs tors. theta energy: -109.872 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1116.299411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.299411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.748259 (E_RNA) where: Base-Base interactions energy: -753.684 where: short stacking energy: -350.838 Base-Backbone interact. energy: -0.416 local terms energy: -362.648020 where: bonds (distance) C4'-P energy: -65.997 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -73.326 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -100.423 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1063.526174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.526174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.149861 (E_RNA) where: Base-Base interactions energy: -721.710 where: short stacking energy: -325.257 Base-Backbone interact. energy: -1.994 local terms energy: -340.445838 where: bonds (distance) C4'-P energy: -62.015 bonds (distance) P-C4' energy: -66.489 flat angles C4'-P-C4' energy: -67.670 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -91.848 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1069.678540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.678540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.001285 (E_RNA) where: Base-Base interactions energy: -736.512 where: short stacking energy: -332.277 Base-Backbone interact. energy: 0.388 local terms energy: -333.877591 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -65.315 flat angles C4'-P-C4' energy: -69.973 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -94.338 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1017.905151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.905151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.362938 (E_RNA) where: Base-Base interactions energy: -696.160 where: short stacking energy: -317.910 Base-Backbone interact. energy: -0.179 local terms energy: -322.024483 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -68.505 flat angles P-C4'-P energy: -52.579 tors. eta vs tors. theta energy: -90.523 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1009.240720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.240720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.120346 (E_RNA) where: Base-Base interactions energy: -695.323 where: short stacking energy: -292.579 Base-Backbone interact. energy: -0.473 local terms energy: -314.323988 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -68.015 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -79.594 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -955.802808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.802808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.353085 (E_RNA) where: Base-Base interactions energy: -660.912 where: short stacking energy: -293.265 Base-Backbone interact. energy: -0.591 local terms energy: -294.850063 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -64.652 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -86.437 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -913.454218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.454218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.129466 (E_RNA) where: Base-Base interactions energy: -620.869 where: short stacking energy: -272.542 Base-Backbone interact. energy: 1.519 local terms energy: -294.779382 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -76.014 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -913.623641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.623641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.982261 (E_RNA) where: Base-Base interactions energy: -610.261 where: short stacking energy: -279.502 Base-Backbone interact. energy: -1.306 local terms energy: -303.415316 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -61.695 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -76.621 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -894.520694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.520694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.574196 (E_RNA) where: Base-Base interactions energy: -616.587 where: short stacking energy: -261.916 Base-Backbone interact. energy: 1.006 local terms energy: -279.992747 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -57.208 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -76.430 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1156.148702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.148702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.283727 (E_RNA) where: Base-Base interactions energy: -793.168 where: short stacking energy: -373.123 Base-Backbone interact. energy: -1.215 local terms energy: -361.899875 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -76.265 flat angles P-C4'-P energy: -55.226 tors. eta vs tors. theta energy: -103.805 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1091.965665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.965665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.211848 (E_RNA) where: Base-Base interactions energy: -751.611 where: short stacking energy: -347.951 Base-Backbone interact. energy: -1.511 local terms energy: -339.089286 where: bonds (distance) C4'-P energy: -59.887 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -47.191 tors. eta vs tors. theta energy: -99.539 Dist. restrs. and SS energy: 0.246 (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: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1075.280392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.280392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.529861 (E_RNA) where: Base-Base interactions energy: -725.294 where: short stacking energy: -331.078 Base-Backbone interact. energy: -0.546 local terms energy: -349.689836 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -73.971 flat angles P-C4'-P energy: -52.743 tors. eta vs tors. theta energy: -101.945 Dist. restrs. and SS energy: 0.249 (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: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1053.291976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.291976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.865548 (E_RNA) where: Base-Base interactions energy: -736.454 where: short stacking energy: -332.560 Base-Backbone interact. energy: -0.784 local terms energy: -316.626966 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -68.228 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -98.759 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1025.470372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.470372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.804382 (E_RNA) where: Base-Base interactions energy: -714.017 where: short stacking energy: -334.196 Base-Backbone interact. energy: -0.059 local terms energy: -311.728043 where: bonds (distance) C4'-P energy: -58.886 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -89.866 Dist. restrs. and SS energy: 0.334 (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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1021.188595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.188595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.730474 (E_RNA) where: Base-Base interactions energy: -713.078 where: short stacking energy: -328.785 Base-Backbone interact. energy: -0.348 local terms energy: -308.304406 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -90.441 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -984.898215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.898215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.612315 (E_RNA) where: Base-Base interactions energy: -684.989 where: short stacking energy: -313.372 Base-Backbone interact. energy: 0.795 local terms energy: -301.418541 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -70.616 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -89.075 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -949.767988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.767988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.447335 (E_RNA) where: Base-Base interactions energy: -638.526 where: short stacking energy: -281.291 Base-Backbone interact. energy: -0.202 local terms energy: -311.719157 where: bonds (distance) C4'-P energy: -63.485 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -71.836 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -79.048 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: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -908.786545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.786545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.563756 (E_RNA) where: Base-Base interactions energy: -643.764 where: short stacking energy: -279.657 Base-Backbone interact. energy: 0.954 local terms energy: -266.754296 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -64.623 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -74.135 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -905.348547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.348547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.975209 (E_RNA) where: Base-Base interactions energy: -634.771 where: short stacking energy: -280.288 Base-Backbone interact. energy: 2.687 local terms energy: -273.891118 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -77.933 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1164.371263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.371263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.550107 (E_RNA) where: Base-Base interactions energy: -803.881 where: short stacking energy: -368.023 Base-Backbone interact. energy: -1.155 local terms energy: -359.513611 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -63.983 flat angles C4'-P-C4' energy: -74.155 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -107.739 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1093.013670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.013670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.225663 (E_RNA) where: Base-Base interactions energy: -750.139 where: short stacking energy: -343.220 Base-Backbone interact. energy: -0.693 local terms energy: -342.393071 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -59.474 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -53.019 tors. eta vs tors. theta energy: -96.376 Dist. restrs. and SS energy: 0.212 (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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1075.680290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.680290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.185008 (E_RNA) where: Base-Base interactions energy: -729.140 where: short stacking energy: -341.626 Base-Backbone interact. energy: -0.276 local terms energy: -346.769447 where: bonds (distance) C4'-P energy: -71.267 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -97.713 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1067.422951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.422951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.457506 (E_RNA) where: Base-Base interactions energy: -743.013 where: short stacking energy: -348.172 Base-Backbone interact. energy: 0.675 local terms energy: -326.118961 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -93.886 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1024.742599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.742599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.944587 (E_RNA) where: Base-Base interactions energy: -709.796 where: short stacking energy: -322.183 Base-Backbone interact. energy: -0.883 local terms energy: -314.265630 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -62.282 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -90.927 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1003.042861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.042861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.627009 (E_RNA) where: Base-Base interactions energy: -691.271 where: short stacking energy: -318.692 Base-Backbone interact. energy: -1.489 local terms energy: -310.866610 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -92.267 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -977.359017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.359017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.053714 (E_RNA) where: Base-Base interactions energy: -679.512 where: short stacking energy: -309.525 Base-Backbone interact. energy: -0.547 local terms energy: -297.995081 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -87.608 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -925.858732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.858732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.635466 (E_RNA) where: Base-Base interactions energy: -632.817 where: short stacking energy: -267.579 Base-Backbone interact. energy: 0.315 local terms energy: -294.133009 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -75.904 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: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -913.378982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.378982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.964562 (E_RNA) where: Base-Base interactions energy: -643.561 where: short stacking energy: -293.727 Base-Backbone interact. energy: 0.350 local terms energy: -270.753678 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -63.217 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -79.296 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -881.795135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.795135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.610447 (E_RNA) where: Base-Base interactions energy: -625.664 where: short stacking energy: -283.015 Base-Backbone interact. energy: -1.190 local terms energy: -257.756403 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -79.954 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1158.988737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.988737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.419205 (E_RNA) where: Base-Base interactions energy: -800.233 where: short stacking energy: -367.456 Base-Backbone interact. energy: -0.623 local terms energy: -358.563215 where: bonds (distance) C4'-P energy: -61.631 bonds (distance) P-C4' energy: -65.552 flat angles C4'-P-C4' energy: -72.047 flat angles P-C4'-P energy: -51.539 tors. eta vs tors. theta energy: -107.794 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1100.839058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.839058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.693909 (E_RNA) where: Base-Base interactions energy: -751.074 where: short stacking energy: -343.306 Base-Backbone interact. energy: 0.070 local terms energy: -350.689978 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -76.151 flat angles P-C4'-P energy: -55.024 tors. eta vs tors. theta energy: -99.278 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1074.706251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.706251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.224146 (E_RNA) where: Base-Base interactions energy: -738.929 where: short stacking energy: -333.992 Base-Backbone interact. energy: -0.451 local terms energy: -335.844360 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -68.824 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -96.461 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1039.397334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.397334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.889648 (E_RNA) where: Base-Base interactions energy: -721.757 where: short stacking energy: -330.593 Base-Backbone interact. energy: 1.130 local terms energy: -319.262179 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -50.603 tors. eta vs tors. theta energy: -92.520 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1021.501125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.501125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.759971 (E_RNA) where: Base-Base interactions energy: -706.063 where: short stacking energy: -308.582 Base-Backbone interact. energy: 0.580 local terms energy: -316.276200 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -47.608 tors. eta vs tors. theta energy: -92.287 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1015.446393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.446393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.297103 (E_RNA) where: Base-Base interactions energy: -715.028 where: short stacking energy: -318.761 Base-Backbone interact. energy: -0.852 local terms energy: -300.417141 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -61.666 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -86.482 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -974.442289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.442289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.938812 (E_RNA) where: Base-Base interactions energy: -667.157 where: short stacking energy: -303.697 Base-Backbone interact. energy: 0.538 local terms energy: -308.319997 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -65.677 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -83.781 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -912.523005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.523005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.512134 (E_RNA) where: Base-Base interactions energy: -619.978 where: short stacking energy: -270.834 Base-Backbone interact. energy: 2.186 local terms energy: -295.720032 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -57.702 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -65.959 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -910.475741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.475741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.003499 (E_RNA) where: Base-Base interactions energy: -642.382 where: short stacking energy: -297.301 Base-Backbone interact. energy: 0.056 local terms energy: -268.677114 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -88.397 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -854.913446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.913446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.726307 (E_RNA) where: Base-Base interactions energy: -595.876 where: short stacking energy: -253.202 Base-Backbone interact. energy: -0.737 local terms energy: -259.113210 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -67.008 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1171.759357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.759357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.906383 (E_RNA) where: Base-Base interactions energy: -812.081 where: short stacking energy: -376.911 Base-Backbone interact. energy: -0.728 local terms energy: -359.097258 where: bonds (distance) C4'-P energy: -60.970 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -68.894 flat angles P-C4'-P energy: -54.937 tors. eta vs tors. theta energy: -108.845 Dist. restrs. and SS energy: 0.147 (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: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1120.748651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.748651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.052948 (E_RNA) where: Base-Base interactions energy: -768.283 where: short stacking energy: -356.791 Base-Backbone interact. energy: -0.484 local terms energy: -352.286010 where: bonds (distance) C4'-P energy: -66.548 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -107.899 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1090.778184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.778184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.171486 (E_RNA) where: Base-Base interactions energy: -746.548 where: short stacking energy: -345.220 Base-Backbone interact. energy: -0.013 local terms energy: -344.611337 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -59.719 flat angles C4'-P-C4' energy: -77.968 flat angles P-C4'-P energy: -55.808 tors. eta vs tors. theta energy: -99.402 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1050.604911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.604911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.058438 (E_RNA) where: Base-Base interactions energy: -730.642 where: short stacking energy: -313.900 Base-Backbone interact. energy: -1.452 local terms energy: -318.964499 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -65.034 flat angles P-C4'-P energy: -48.791 tors. eta vs tors. theta energy: -95.625 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1019.974064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.974064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.189606 (E_RNA) where: Base-Base interactions energy: -713.836 where: short stacking energy: -334.947 Base-Backbone interact. energy: -0.776 local terms energy: -306.578189 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -87.749 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1022.981722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.981722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.773449 (E_RNA) where: Base-Base interactions energy: -711.009 where: short stacking energy: -316.491 Base-Backbone interact. energy: 0.680 local terms energy: -313.444917 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -68.494 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -90.392 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -986.502962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.502962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.216902 (E_RNA) where: Base-Base interactions energy: -671.879 where: short stacking energy: -318.896 Base-Backbone interact. energy: -1.396 local terms energy: -313.942626 where: bonds (distance) C4'-P energy: -58.825 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -95.883 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -932.549586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.549586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.554934 (E_RNA) where: Base-Base interactions energy: -626.263 where: short stacking energy: -279.121 Base-Backbone interact. energy: -0.088 local terms energy: -307.203804 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -73.031 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -75.029 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -884.292494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.292494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.161613 (E_RNA) where: Base-Base interactions energy: -613.999 where: short stacking energy: -267.122 Base-Backbone interact. energy: 0.553 local terms energy: -271.715818 where: bonds (distance) C4'-P energy: -60.773 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -68.923 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -844.321984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.321984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.558579 (E_RNA) where: Base-Base interactions energy: -592.388 where: short stacking energy: -247.999 Base-Backbone interact. energy: 0.383 local terms energy: -253.553339 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1165.437185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.437185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.967793 (E_RNA) where: Base-Base interactions energy: -805.569 where: short stacking energy: -372.177 Base-Backbone interact. energy: -1.516 local terms energy: -358.882396 where: bonds (distance) C4'-P energy: -55.025 bonds (distance) P-C4' energy: -70.445 flat angles C4'-P-C4' energy: -77.178 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -104.434 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1120.553555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.553555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.167529 (E_RNA) where: Base-Base interactions energy: -777.377 where: short stacking energy: -362.418 Base-Backbone interact. energy: 0.055 local terms energy: -343.845984 where: bonds (distance) C4'-P energy: -60.654 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -48.333 tors. eta vs tors. theta energy: -105.691 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1097.712292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.712292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.318876 (E_RNA) where: Base-Base interactions energy: -734.641 where: short stacking energy: -342.340 Base-Backbone interact. energy: -0.058 local terms energy: -363.619559 where: bonds (distance) C4'-P energy: -69.467 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -74.854 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -100.688 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1071.731798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.731798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.249826 (E_RNA) where: Base-Base interactions energy: -738.720 where: short stacking energy: -348.544 Base-Backbone interact. energy: -1.306 local terms energy: -332.224104 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -71.877 flat angles P-C4'-P energy: -57.439 tors. eta vs tors. theta energy: -102.291 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1059.621763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.621763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.235749 (E_RNA) where: Base-Base interactions energy: -725.733 where: short stacking energy: -313.172 Base-Backbone interact. energy: -1.455 local terms energy: -333.047727 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -60.001 flat angles C4'-P-C4' energy: -77.822 flat angles P-C4'-P energy: -44.672 tors. eta vs tors. theta energy: -93.770 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -984.237452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.237452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.165994 (E_RNA) where: Base-Base interactions energy: -696.318 where: short stacking energy: -303.647 Base-Backbone interact. energy: -1.915 local terms energy: -286.932692 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -79.536 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -992.076814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.076814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.203516 (E_RNA) where: Base-Base interactions energy: -678.693 where: short stacking energy: -314.104 Base-Backbone interact. energy: -1.197 local terms energy: -313.313605 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -64.959 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -94.309 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -925.898862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.898862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.230012 (E_RNA) where: Base-Base interactions energy: -623.658 where: short stacking energy: -275.236 Base-Backbone interact. energy: -0.581 local terms energy: -301.990917 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -62.194 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -47.615 tors. eta vs tors. theta energy: -77.386 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -902.861149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.861149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.067787 (E_RNA) where: Base-Base interactions energy: -630.966 where: short stacking energy: -266.996 Base-Backbone interact. energy: 0.379 local terms energy: -272.481407 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -65.251 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -869.576107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.576107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.360646 (E_RNA) where: Base-Base interactions energy: -585.037 where: short stacking energy: -249.384 Base-Backbone interact. energy: 0.108 local terms energy: -285.431972 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -67.194 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -70.757 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1168.361116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.361116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.527932 (E_RNA) where: Base-Base interactions energy: -812.511 where: short stacking energy: -367.087 Base-Backbone interact. energy: -1.641 local terms energy: -354.375690 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -63.335 flat angles C4'-P-C4' energy: -71.461 flat angles P-C4'-P energy: -58.511 tors. eta vs tors. theta energy: -104.288 Dist. restrs. and SS energy: 0.167 (S_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: 409 Temperature: 0.950000 Total energy: -1090.404953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.404953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.056880 (E_RNA) where: Base-Base interactions energy: -742.599 where: short stacking energy: -351.495 Base-Backbone interact. energy: -0.540 local terms energy: -347.917184 where: bonds (distance) C4'-P energy: -63.276 bonds (distance) P-C4' energy: -65.923 flat angles C4'-P-C4' energy: -76.104 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -96.510 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1096.788348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.788348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.119339 (E_RNA) where: Base-Base interactions energy: -759.833 where: short stacking energy: -354.352 Base-Backbone interact. energy: -0.522 local terms energy: -336.763898 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -71.610 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -102.871 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1061.935853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.935853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.540682 (E_RNA) where: Base-Base interactions energy: -724.588 where: short stacking energy: -329.967 Base-Backbone interact. energy: -0.706 local terms energy: -337.246108 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -99.342 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1039.851597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.851597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.162328 (E_RNA) where: Base-Base interactions energy: -716.526 where: short stacking energy: -331.816 Base-Backbone interact. energy: -1.193 local terms energy: -322.443556 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -62.799 flat angles C4'-P-C4' energy: -65.762 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -94.479 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -991.143742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.143742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.798013 (E_RNA) where: Base-Base interactions energy: -683.913 where: short stacking energy: -305.739 Base-Backbone interact. energy: 1.431 local terms energy: -309.315494 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -67.819 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -85.701 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -987.109010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.109010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.569260 (E_RNA) where: Base-Base interactions energy: -686.487 where: short stacking energy: -315.201 Base-Backbone interact. energy: -1.490 local terms energy: -299.591618 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -64.312 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -92.243 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -945.493311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.493311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.932853 (E_RNA) where: Base-Base interactions energy: -639.351 where: short stacking energy: -284.660 Base-Backbone interact. energy: -0.357 local terms energy: -306.225206 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -70.629 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -82.445 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -896.505722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.505722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.924327 (E_RNA) where: Base-Base interactions energy: -624.048 where: short stacking energy: -269.246 Base-Backbone interact. energy: -0.130 local terms energy: -274.746904 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -65.986 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -75.920 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: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -841.921461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.921461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.767881 (E_RNA) where: Base-Base interactions energy: -576.877 where: short stacking energy: -239.239 Base-Backbone interact. energy: -0.921 local terms energy: -267.969966 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -60.909 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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1177.454673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.454673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.742663 (E_RNA) where: Base-Base interactions energy: -815.619 where: short stacking energy: -382.492 Base-Backbone interact. energy: -0.936 local terms energy: -361.187742 where: bonds (distance) C4'-P energy: -64.250 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -77.557 flat angles P-C4'-P energy: -46.364 tors. eta vs tors. theta energy: -112.297 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1113.959696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.959696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.377705 (E_RNA) where: Base-Base interactions energy: -762.257 where: short stacking energy: -353.143 Base-Backbone interact. energy: -0.202 local terms energy: -351.918007 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -69.430 flat angles C4'-P-C4' energy: -77.082 flat angles P-C4'-P energy: -54.858 tors. eta vs tors. theta energy: -97.913 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1100.585971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.585971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.788613 (E_RNA) where: Base-Base interactions energy: -759.070 where: short stacking energy: -342.841 Base-Backbone interact. energy: -0.690 local terms energy: -342.027951 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -64.296 flat angles C4'-P-C4' energy: -69.441 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -99.515 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1055.721338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.721338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.090725 (E_RNA) where: Base-Base interactions energy: -723.877 where: short stacking energy: -310.396 Base-Backbone interact. energy: -1.432 local terms energy: -330.781992 where: bonds (distance) C4'-P energy: -62.502 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -75.982 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -92.480 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1023.466105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.466105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.935578 (E_RNA) where: Base-Base interactions energy: -706.510 where: short stacking energy: -320.517 Base-Backbone interact. energy: -0.810 local terms energy: -316.615716 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -88.450 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -993.508073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.508073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.237262 (E_RNA) where: Base-Base interactions energy: -685.412 where: short stacking energy: -307.945 Base-Backbone interact. energy: 1.673 local terms energy: -310.498600 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -60.800 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -52.130 tors. eta vs tors. theta energy: -90.886 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1000.548157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.548157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.844936 (E_RNA) where: Base-Base interactions energy: -678.823 where: short stacking energy: -305.617 Base-Backbone interact. energy: -0.223 local terms energy: -321.799619 where: bonds (distance) C4'-P energy: -64.345 bonds (distance) P-C4' energy: -61.074 flat angles C4'-P-C4' energy: -67.320 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -87.110 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -924.529022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.529022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.627017 (E_RNA) where: Base-Base interactions energy: -625.200 where: short stacking energy: -270.978 Base-Backbone interact. energy: 1.492 local terms energy: -301.918762 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -79.296 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -923.532144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.532144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.229959 (E_RNA) where: Base-Base interactions energy: -630.102 where: short stacking energy: -269.537 Base-Backbone interact. energy: 1.535 local terms energy: -296.663082 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -82.451 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -832.747107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.747107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.102047 (E_RNA) where: Base-Base interactions energy: -576.277 where: short stacking energy: -244.248 Base-Backbone interact. energy: -0.030 local terms energy: -257.795045 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1169.077267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.077267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.315700 (E_RNA) where: Base-Base interactions energy: -816.815 where: short stacking energy: -384.367 Base-Backbone interact. energy: -0.730 local terms energy: -351.770674 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -66.173 flat angles C4'-P-C4' energy: -73.466 flat angles P-C4'-P energy: -55.110 tors. eta vs tors. theta energy: -110.859 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1101.010767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.010767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.546967 (E_RNA) where: Base-Base interactions energy: -736.573 where: short stacking energy: -357.024 Base-Backbone interact. energy: 0.805 local terms energy: -365.779373 where: bonds (distance) C4'-P energy: -64.143 bonds (distance) P-C4' energy: -61.974 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -55.871 tors. eta vs tors. theta energy: -106.674 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1065.451919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.451919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.631331 (E_RNA) where: Base-Base interactions energy: -729.309 where: short stacking energy: -327.222 Base-Backbone interact. energy: -0.776 local terms energy: -335.546598 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -72.761 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -91.484 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1058.240585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.240585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.771000 (E_RNA) where: Base-Base interactions energy: -721.940 where: short stacking energy: -331.392 Base-Backbone interact. energy: -0.964 local terms energy: -335.867012 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -73.778 flat angles P-C4'-P energy: -47.185 tors. eta vs tors. theta energy: -93.104 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1036.892878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.892878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.186432 (E_RNA) where: Base-Base interactions energy: -718.016 where: short stacking energy: -312.695 Base-Backbone interact. energy: 0.259 local terms energy: -319.429131 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -67.069 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -95.106 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1007.520611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.520611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.428631 (E_RNA) where: Base-Base interactions energy: -692.577 where: short stacking energy: -310.588 Base-Backbone interact. energy: -1.353 local terms energy: -314.498420 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -66.384 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -88.266 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1001.964157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.964157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.089484 (E_RNA) where: Base-Base interactions energy: -695.345 where: short stacking energy: -297.424 Base-Backbone interact. energy: -0.626 local terms energy: -311.118214 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -66.876 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -87.685 Dist. restrs. and SS energy: 5.125 (S_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: 411 Temperature: 1.250000 Total energy: -906.647695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.647695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.214711 (E_RNA) where: Base-Base interactions energy: -596.638 where: short stacking energy: -262.516 Base-Backbone interact. energy: 0.380 local terms energy: -310.956813 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -75.659 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -76.214 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -890.640306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.640306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.687311 (E_RNA) where: Base-Base interactions energy: -619.339 where: short stacking energy: -273.718 Base-Backbone interact. energy: -0.409 local terms energy: -271.939233 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -71.265 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -844.515728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.515728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.597133 (E_RNA) where: Base-Base interactions energy: -582.120 where: short stacking energy: -243.414 Base-Backbone interact. energy: 1.021 local terms energy: -264.498724 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -64.516 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: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1170.496399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.496399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.993929 (E_RNA) where: Base-Base interactions energy: -801.123 where: short stacking energy: -386.787 Base-Backbone interact. energy: -1.210 local terms energy: -368.660675 where: bonds (distance) C4'-P energy: -67.986 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -78.753 flat angles P-C4'-P energy: -54.618 tors. eta vs tors. theta energy: -109.089 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1095.844886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.844886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.639446 (E_RNA) where: Base-Base interactions energy: -746.930 where: short stacking energy: -352.708 Base-Backbone interact. energy: -0.254 local terms energy: -349.455017 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -69.349 flat angles C4'-P-C4' energy: -75.060 flat angles P-C4'-P energy: -51.826 tors. eta vs tors. theta energy: -99.981 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1073.182026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.182026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.387895 (E_RNA) where: Base-Base interactions energy: -713.681 where: short stacking energy: -324.751 Base-Backbone interact. energy: -1.074 local terms energy: -358.632944 where: bonds (distance) C4'-P energy: -67.654 bonds (distance) P-C4' energy: -66.824 flat angles C4'-P-C4' energy: -77.082 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -96.875 Dist. restrs. and SS energy: 0.206 (S_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: 412 Temperature: 1.050000 Total energy: -1073.477559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.477559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.066582 (E_RNA) where: Base-Base interactions energy: -737.662 where: short stacking energy: -343.530 Base-Backbone interact. energy: -0.634 local terms energy: -339.771372 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -70.613 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -100.104 Dist. restrs. and SS energy: 4.589 (S_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: 412 Temperature: 1.100000 Total energy: -996.555423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.555423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.219035 (E_RNA) where: Base-Base interactions energy: -675.357 where: short stacking energy: -316.259 Base-Backbone interact. energy: 1.548 local terms energy: -323.410092 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -90.120 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1032.749039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.749039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.445335 (E_RNA) where: Base-Base interactions energy: -734.987 where: short stacking energy: -311.622 Base-Backbone interact. energy: 0.990 local terms energy: -299.449231 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -91.083 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -982.885442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.885442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.972812 (E_RNA) where: Base-Base interactions energy: -680.943 where: short stacking energy: -315.274 Base-Backbone interact. energy: -0.987 local terms energy: -302.042505 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -92.923 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -911.872432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.872432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.729165 (E_RNA) where: Base-Base interactions energy: -618.935 where: short stacking energy: -294.115 Base-Backbone interact. energy: -1.020 local terms energy: -292.774613 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -82.179 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -906.089836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.089836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.454238 (E_RNA) where: Base-Base interactions energy: -624.944 where: short stacking energy: -265.764 Base-Backbone interact. energy: 0.215 local terms energy: -283.725170 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -76.796 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: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -843.048713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.048713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.568119 (E_RNA) where: Base-Base interactions energy: -592.953 where: short stacking energy: -261.575 Base-Backbone interact. energy: -1.040 local terms energy: -251.574906 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -64.580 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1151.191632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.191632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.517965 (E_RNA) where: Base-Base interactions energy: -782.364 where: short stacking energy: -368.076 Base-Backbone interact. energy: -1.617 local terms energy: -367.537079 where: bonds (distance) C4'-P energy: -68.920 bonds (distance) P-C4' energy: -67.664 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -49.595 tors. eta vs tors. theta energy: -109.199 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1128.681554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.681554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.087372 (E_RNA) where: Base-Base interactions energy: -761.565 where: short stacking energy: -351.922 Base-Backbone interact. energy: -1.030 local terms energy: -366.492987 where: bonds (distance) C4'-P energy: -68.417 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -76.910 flat angles P-C4'-P energy: -53.731 tors. eta vs tors. theta energy: -100.708 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1072.366353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.366353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.795170 (E_RNA) where: Base-Base interactions energy: -737.877 where: short stacking energy: -346.787 Base-Backbone interact. energy: -0.760 local terms energy: -334.157550 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -62.899 flat angles C4'-P-C4' energy: -71.093 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -93.231 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1074.441973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.441973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.847342 (E_RNA) where: Base-Base interactions energy: -744.744 where: short stacking energy: -340.818 Base-Backbone interact. energy: 0.213 local terms energy: -330.316747 where: bonds (distance) C4'-P energy: -55.722 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -72.641 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -95.697 Dist. restrs. and SS energy: 0.405 (S_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: 413 Temperature: 1.100000 Total energy: -1006.089727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.089727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.601059 (E_RNA) where: Base-Base interactions energy: -699.314 where: short stacking energy: -320.730 Base-Backbone interact. energy: 0.499 local terms energy: -307.785796 where: bonds (distance) C4'-P energy: -64.912 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -86.888 Dist. restrs. and SS energy: 0.511 (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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -997.998158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.998158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.457148 (E_RNA) where: Base-Base interactions energy: -696.338 where: short stacking energy: -294.951 Base-Backbone interact. energy: -0.322 local terms energy: -301.797162 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -69.636 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -74.564 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -981.949958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.949958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.666100 (E_RNA) where: Base-Base interactions energy: -683.019 where: short stacking energy: -308.319 Base-Backbone interact. energy: 1.660 local terms energy: -301.307266 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -84.990 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -950.319450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.319450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.053970 (E_RNA) where: Base-Base interactions energy: -662.015 where: short stacking energy: -294.772 Base-Backbone interact. energy: 0.208 local terms energy: -290.247144 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -80.132 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -890.483898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.483898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.397535 (E_RNA) where: Base-Base interactions energy: -617.585 where: short stacking energy: -267.157 Base-Backbone interact. energy: 0.790 local terms energy: -275.602677 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -70.452 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -863.484103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.484103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.854552 (E_RNA) where: Base-Base interactions energy: -600.073 where: short stacking energy: -253.917 Base-Backbone interact. energy: -1.873 local terms energy: -263.907787 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -71.239 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1155.245398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.245398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.596938 (E_RNA) where: Base-Base interactions energy: -797.008 where: short stacking energy: -364.976 Base-Backbone interact. energy: -0.016 local terms energy: -358.573606 where: bonds (distance) C4'-P energy: -67.848 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -49.492 tors. eta vs tors. theta energy: -102.472 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1130.000797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.000797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.929915 (E_RNA) where: Base-Base interactions energy: -781.270 where: short stacking energy: -371.645 Base-Backbone interact. energy: -0.768 local terms energy: -348.891775 where: bonds (distance) C4'-P energy: -57.554 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -73.929 flat angles P-C4'-P energy: -48.939 tors. eta vs tors. theta energy: -109.044 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1108.296164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.296164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.719649 (E_RNA) where: Base-Base interactions energy: -747.829 where: short stacking energy: -350.906 Base-Backbone interact. energy: -0.374 local terms energy: -360.516133 where: bonds (distance) C4'-P energy: -63.304 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -81.361 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -102.920 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1047.702696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.702696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.383568 (E_RNA) where: Base-Base interactions energy: -720.082 where: short stacking energy: -336.734 Base-Backbone interact. energy: -0.447 local terms energy: -327.854789 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -48.169 tors. eta vs tors. theta energy: -95.386 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1007.371933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.371933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.903365 (E_RNA) where: Base-Base interactions energy: -694.896 where: short stacking energy: -313.299 Base-Backbone interact. energy: -1.212 local terms energy: -311.795229 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -67.012 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -87.419 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -972.224255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.224255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.476365 (E_RNA) where: Base-Base interactions energy: -679.313 where: short stacking energy: -296.967 Base-Backbone interact. energy: 0.641 local terms energy: -293.804902 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -77.156 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -981.672494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.672494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.090225 (E_RNA) where: Base-Base interactions energy: -688.394 where: short stacking energy: -291.971 Base-Backbone interact. energy: -1.326 local terms energy: -292.369905 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -80.019 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -958.105627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.105627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.707660 (E_RNA) where: Base-Base interactions energy: -673.498 where: short stacking energy: -298.476 Base-Backbone interact. energy: -0.185 local terms energy: -285.025217 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -61.337 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -81.483 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -869.865822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.865822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.167485 (E_RNA) where: Base-Base interactions energy: -605.273 where: short stacking energy: -252.700 Base-Backbone interact. energy: -0.734 local terms energy: -267.160788 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -64.759 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -868.835858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.835858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.637462 (E_RNA) where: Base-Base interactions energy: -595.256 where: short stacking energy: -263.746 Base-Backbone interact. energy: -0.468 local terms energy: -273.913198 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1151.544601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.544601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.041039 (E_RNA) where: Base-Base interactions energy: -796.321 where: short stacking energy: -362.651 Base-Backbone interact. energy: -0.537 local terms energy: -355.183649 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -76.992 flat angles P-C4'-P energy: -53.620 tors. eta vs tors. theta energy: -104.572 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1127.755390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.755390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.803721 (E_RNA) where: Base-Base interactions energy: -767.302 where: short stacking energy: -361.807 Base-Backbone interact. energy: -1.095 local terms energy: -360.406572 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -70.812 flat angles C4'-P-C4' energy: -71.825 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -105.912 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1116.513846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.513846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.983617 (E_RNA) where: Base-Base interactions energy: -772.704 where: short stacking energy: -364.163 Base-Backbone interact. energy: -0.910 local terms energy: -343.369090 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -76.869 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -102.661 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1034.222111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.222111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.099508 (E_RNA) where: Base-Base interactions energy: -717.893 where: short stacking energy: -332.221 Base-Backbone interact. energy: 0.104 local terms energy: -317.309877 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -92.369 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1020.273994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.273994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.068774 (E_RNA) where: Base-Base interactions energy: -701.131 where: short stacking energy: -312.903 Base-Backbone interact. energy: -0.376 local terms energy: -319.562469 where: bonds (distance) C4'-P energy: -60.455 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -67.897 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -91.386 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1022.735303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.735303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.639226 (E_RNA) where: Base-Base interactions energy: -691.539 where: short stacking energy: -309.322 Base-Backbone interact. energy: -0.144 local terms energy: -334.956643 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -66.298 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -91.622 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -952.576303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.576303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.201003 (E_RNA) where: Base-Base interactions energy: -655.091 where: short stacking energy: -298.971 Base-Backbone interact. energy: 1.551 local terms energy: -299.660577 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -86.598 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -966.174098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.174098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.549369 (E_RNA) where: Base-Base interactions energy: -656.755 where: short stacking energy: -282.514 Base-Backbone interact. energy: 0.889 local terms energy: -310.682597 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -64.464 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -88.738 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -904.718063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.718063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.329336 (E_RNA) where: Base-Base interactions energy: -606.559 where: short stacking energy: -283.332 Base-Backbone interact. energy: 0.976 local terms energy: -301.745983 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -70.127 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -82.032 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: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -838.362108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.362108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.181224 (E_RNA) where: Base-Base interactions energy: -568.441 where: short stacking energy: -255.687 Base-Backbone interact. energy: -0.495 local terms energy: -272.245133 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -63.882 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -68.162 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1156.266380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.266380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.453695 (E_RNA) where: Base-Base interactions energy: -790.404 where: short stacking energy: -374.662 Base-Backbone interact. energy: -0.214 local terms energy: -365.835428 where: bonds (distance) C4'-P energy: -63.907 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -74.898 flat angles P-C4'-P energy: -57.561 tors. eta vs tors. theta energy: -104.679 Dist. restrs. and SS energy: 0.187 (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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1132.004848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.004848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.414610 (E_RNA) where: Base-Base interactions energy: -764.846 where: short stacking energy: -371.977 Base-Backbone interact. energy: -0.536 local terms energy: -367.032225 where: bonds (distance) C4'-P energy: -69.864 bonds (distance) P-C4' energy: -69.265 flat angles C4'-P-C4' energy: -70.665 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -113.114 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1081.078937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.078937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.610704 (E_RNA) where: Base-Base interactions energy: -747.300 where: short stacking energy: -337.798 Base-Backbone interact. energy: -1.061 local terms energy: -333.249664 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -91.918 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1063.355185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.355185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.976059 (E_RNA) where: Base-Base interactions energy: -724.825 where: short stacking energy: -327.523 Base-Backbone interact. energy: -0.194 local terms energy: -338.957217 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -72.706 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -51.120 tors. eta vs tors. theta energy: -100.266 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1018.756829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.756829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.998835 (E_RNA) where: Base-Base interactions energy: -700.799 where: short stacking energy: -330.853 Base-Backbone interact. energy: -0.105 local terms energy: -318.095357 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -62.155 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -88.900 Dist. restrs. and SS energy: 0.242 (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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1007.286420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.286420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.707703 (E_RNA) where: Base-Base interactions energy: -692.058 where: short stacking energy: -303.576 Base-Backbone interact. energy: 1.651 local terms energy: -318.300441 where: bonds (distance) C4'-P energy: -62.009 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -89.526 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -978.750634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.750634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.566478 (E_RNA) where: Base-Base interactions energy: -668.566 where: short stacking energy: -302.965 Base-Backbone interact. energy: -1.080 local terms energy: -309.920988 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -99.058 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -943.168300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.168300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.108860 (E_RNA) where: Base-Base interactions energy: -649.021 where: short stacking energy: -283.732 Base-Backbone interact. energy: -0.444 local terms energy: -294.643683 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -71.311 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -79.577 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -905.307137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.307137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.791037 (E_RNA) where: Base-Base interactions energy: -612.437 where: short stacking energy: -269.462 Base-Backbone interact. energy: -0.507 local terms energy: -292.847686 where: bonds (distance) C4'-P energy: -56.857 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -78.831 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -839.674897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.674897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.767802 (E_RNA) where: Base-Base interactions energy: -583.253 where: short stacking energy: -255.656 Base-Backbone interact. energy: 0.895 local terms energy: -260.410474 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -63.893 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: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1145.261980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.261980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.549940 (E_RNA) where: Base-Base interactions energy: -778.176 where: short stacking energy: -362.324 Base-Backbone interact. energy: -0.332 local terms energy: -367.042437 where: bonds (distance) C4'-P energy: -67.743 bonds (distance) P-C4' energy: -68.223 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -103.773 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1128.750139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.750139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.960776 (E_RNA) where: Base-Base interactions energy: -756.676 where: short stacking energy: -355.862 Base-Backbone interact. energy: -0.399 local terms energy: -371.885747 where: bonds (distance) C4'-P energy: -69.304 bonds (distance) P-C4' energy: -63.795 flat angles C4'-P-C4' energy: -80.128 flat angles P-C4'-P energy: -50.881 tors. eta vs tors. theta energy: -107.777 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1076.779754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.779754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.395311 (E_RNA) where: Base-Base interactions energy: -730.116 where: short stacking energy: -349.715 Base-Backbone interact. energy: 0.682 local terms energy: -347.960733 where: bonds (distance) C4'-P energy: -60.191 bonds (distance) P-C4' energy: -61.454 flat angles C4'-P-C4' energy: -78.391 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -97.628 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1024.405133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.405133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.161315 (E_RNA) where: Base-Base interactions energy: -705.762 where: short stacking energy: -317.432 Base-Backbone interact. energy: -2.365 local terms energy: -317.033962 where: bonds (distance) C4'-P energy: -63.163 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -71.068 flat angles P-C4'-P energy: -48.730 tors. eta vs tors. theta energy: -92.128 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1037.376205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.376205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.673618 (E_RNA) where: Base-Base interactions energy: -726.239 where: short stacking energy: -335.453 Base-Backbone interact. energy: 3.246 local terms energy: -314.680154 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -69.560 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -97.535 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -998.606663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.606663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.351582 (E_RNA) where: Base-Base interactions energy: -692.991 where: short stacking energy: -306.809 Base-Backbone interact. energy: -0.316 local terms energy: -306.044930 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -72.041 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -90.195 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -967.171514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.171514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.852071 (E_RNA) where: Base-Base interactions energy: -694.820 where: short stacking energy: -316.094 Base-Backbone interact. energy: 0.130 local terms energy: -273.162219 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -91.056 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -934.073798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.073798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.515180 (E_RNA) where: Base-Base interactions energy: -646.700 where: short stacking energy: -271.099 Base-Backbone interact. energy: -0.108 local terms energy: -287.707155 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -80.859 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -925.527996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.527996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.364548 (E_RNA) where: Base-Base interactions energy: -642.418 where: short stacking energy: -285.525 Base-Backbone interact. energy: -0.193 local terms energy: -283.754290 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -81.243 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -828.160120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.160120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.618292 (E_RNA) where: Base-Base interactions energy: -582.200 where: short stacking energy: -241.447 Base-Backbone interact. energy: -0.133 local terms energy: -247.284855 where: bonds (distance) C4'-P energy: -55.116 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -58.586 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1131.198503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.198503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.276334 (E_RNA) where: Base-Base interactions energy: -770.730 where: short stacking energy: -368.418 Base-Backbone interact. energy: -0.269 local terms energy: -360.277549 where: bonds (distance) C4'-P energy: -59.532 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -83.140 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -101.654 Dist. restrs. and SS energy: 0.078 (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: 418 Temperature: 0.950000 Total energy: -1113.913473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.913473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.306609 (E_RNA) where: Base-Base interactions energy: -764.378 where: short stacking energy: -344.066 Base-Backbone interact. energy: -0.748 local terms energy: -349.180579 where: bonds (distance) C4'-P energy: -66.578 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -71.011 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -104.029 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1088.191590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.191590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.439832 (E_RNA) where: Base-Base interactions energy: -739.577 where: short stacking energy: -336.619 Base-Backbone interact. energy: 0.059 local terms energy: -348.921901 where: bonds (distance) C4'-P energy: -67.753 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -79.103 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -95.167 Dist. restrs. and SS energy: 0.248 (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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1066.954837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.954837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.426746 (E_RNA) where: Base-Base interactions energy: -735.678 where: short stacking energy: -341.324 Base-Backbone interact. energy: 0.025 local terms energy: -331.774363 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -76.348 flat angles P-C4'-P energy: -50.854 tors. eta vs tors. theta energy: -93.920 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1017.180808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.180808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.589248 (E_RNA) where: Base-Base interactions energy: -695.252 where: short stacking energy: -317.684 Base-Backbone interact. energy: -2.897 local terms energy: -319.440255 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -67.067 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -89.853 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -964.192002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.192002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.053347 (E_RNA) where: Base-Base interactions energy: -659.031 where: short stacking energy: -294.427 Base-Backbone interact. energy: -0.239 local terms energy: -305.784174 where: bonds (distance) C4'-P energy: -63.373 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -64.556 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -89.050 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -953.211600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.211600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.542603 (E_RNA) where: Base-Base interactions energy: -650.137 where: short stacking energy: -292.127 Base-Backbone interact. energy: -0.810 local terms energy: -302.595014 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -73.119 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -79.005 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -898.875388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.875388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.641026 (E_RNA) where: Base-Base interactions energy: -621.012 where: short stacking energy: -270.720 Base-Backbone interact. energy: -0.803 local terms energy: -277.825163 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -77.253 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -901.163954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.163954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.798465 (E_RNA) where: Base-Base interactions energy: -595.275 where: short stacking energy: -259.346 Base-Backbone interact. energy: -0.776 local terms energy: -305.747341 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -81.137 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -842.283455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.283455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.380971 (E_RNA) where: Base-Base interactions energy: -572.375 where: short stacking energy: -252.380 Base-Backbone interact. energy: -1.622 local terms energy: -269.384544 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1118.113566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.113566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.744315 (E_RNA) where: Base-Base interactions energy: -757.976 where: short stacking energy: -358.846 Base-Backbone interact. energy: -0.144 local terms energy: -360.624392 where: bonds (distance) C4'-P energy: -66.452 bonds (distance) P-C4' energy: -62.314 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -55.812 tors. eta vs tors. theta energy: -102.767 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1152.861167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.861167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.190032 (E_RNA) where: Base-Base interactions energy: -800.340 where: short stacking energy: -384.901 Base-Backbone interact. energy: -0.034 local terms energy: -352.815980 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -77.548 flat angles P-C4'-P energy: -55.878 tors. eta vs tors. theta energy: -109.499 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1075.423051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.423051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.764633 (E_RNA) where: Base-Base interactions energy: -739.232 where: short stacking energy: -340.570 Base-Backbone interact. energy: 2.947 local terms energy: -339.479550 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -76.229 flat angles P-C4'-P energy: -52.564 tors. eta vs tors. theta energy: -98.728 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1049.325475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.325475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.863618 (E_RNA) where: Base-Base interactions energy: -719.982 where: short stacking energy: -328.663 Base-Backbone interact. energy: -0.517 local terms energy: -329.364211 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -72.635 flat angles P-C4'-P energy: -51.437 tors. eta vs tors. theta energy: -91.984 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1041.787902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.787902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.524818 (E_RNA) where: Base-Base interactions energy: -719.346 where: short stacking energy: -327.585 Base-Backbone interact. energy: 0.396 local terms energy: -323.574203 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -68.760 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -97.845 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -992.758793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.758793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.095693 (E_RNA) where: Base-Base interactions energy: -674.380 where: short stacking energy: -299.505 Base-Backbone interact. energy: -0.227 local terms energy: -318.488809 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -64.770 flat angles C4'-P-C4' energy: -67.939 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -90.698 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -926.103296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.103296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.982536 (E_RNA) where: Base-Base interactions energy: -626.595 where: short stacking energy: -273.432 Base-Backbone interact. energy: 1.395 local terms energy: -301.781829 where: bonds (distance) C4'-P energy: -65.060 bonds (distance) P-C4' energy: -60.857 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -75.720 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -929.015187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.015187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.827868 (E_RNA) where: Base-Base interactions energy: -656.932 where: short stacking energy: -288.273 Base-Backbone interact. energy: -0.718 local terms energy: -272.177714 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -78.618 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -907.179044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.179044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.917131 (E_RNA) where: Base-Base interactions energy: -626.589 where: short stacking energy: -270.091 Base-Backbone interact. energy: -0.430 local terms energy: -280.897798 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -70.565 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -836.229146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.229146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.095070 (E_RNA) where: Base-Base interactions energy: -567.119 where: short stacking energy: -247.430 Base-Backbone interact. energy: -0.606 local terms energy: -269.369700 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -61.853 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1127.959213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.959213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.438862 (E_RNA) where: Base-Base interactions energy: -767.404 where: short stacking energy: -368.186 Base-Backbone interact. energy: -0.281 local terms energy: -360.753946 where: bonds (distance) C4'-P energy: -66.364 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -70.221 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -107.900 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1135.721497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.721497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.469704 (E_RNA) where: Base-Base interactions energy: -776.584 where: short stacking energy: -361.295 Base-Backbone interact. energy: -0.608 local terms energy: -359.278216 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -64.793 flat angles C4'-P-C4' energy: -77.147 flat angles P-C4'-P energy: -52.350 tors. eta vs tors. theta energy: -104.808 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1101.435341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.435341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.636563 (E_RNA) where: Base-Base interactions energy: -758.632 where: short stacking energy: -342.049 Base-Backbone interact. energy: -1.086 local terms energy: -341.918078 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -59.817 flat angles C4'-P-C4' energy: -73.637 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -100.746 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1050.560876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.560876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.426322 (E_RNA) where: Base-Base interactions energy: -717.776 where: short stacking energy: -338.905 Base-Backbone interact. energy: 0.291 local terms energy: -333.942096 where: bonds (distance) C4'-P energy: -57.090 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -49.129 tors. eta vs tors. theta energy: -99.052 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1021.287976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.287976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.741516 (E_RNA) where: Base-Base interactions energy: -705.270 where: short stacking energy: -318.329 Base-Backbone interact. energy: -0.575 local terms energy: -315.897025 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -65.003 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -86.618 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -998.215877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.215877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.192092 (E_RNA) where: Base-Base interactions energy: -703.670 where: short stacking energy: -297.479 Base-Backbone interact. energy: -0.298 local terms energy: -295.223987 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -61.471 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -92.785 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -937.690712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.690712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.452503 (E_RNA) where: Base-Base interactions energy: -634.091 where: short stacking energy: -283.862 Base-Backbone interact. energy: -0.419 local terms energy: -303.941771 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -79.372 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -895.336124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.336124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.930570 (E_RNA) where: Base-Base interactions energy: -624.361 where: short stacking energy: -270.019 Base-Backbone interact. energy: -0.678 local terms energy: -270.891539 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -70.849 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -917.589816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.589816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.299925 (E_RNA) where: Base-Base interactions energy: -634.910 where: short stacking energy: -269.083 Base-Backbone interact. energy: -1.020 local terms energy: -282.369514 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -82.279 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -831.076073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.076073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.358218 (E_RNA) where: Base-Base interactions energy: -576.039 where: short stacking energy: -235.003 Base-Backbone interact. energy: -1.803 local terms energy: -254.516306 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -58.709 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1169.464809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.464809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.995616 (E_RNA) where: Base-Base interactions energy: -791.241 where: short stacking energy: -380.854 Base-Backbone interact. energy: -0.259 local terms energy: -378.495186 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -56.277 tors. eta vs tors. theta energy: -113.756 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1137.529291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.529291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.303202 (E_RNA) where: Base-Base interactions energy: -780.146 where: short stacking energy: -371.774 Base-Backbone interact. energy: 0.379 local terms energy: -358.536157 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -69.883 flat angles C4'-P-C4' energy: -75.634 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -111.547 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1089.422945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.422945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.616118 (E_RNA) where: Base-Base interactions energy: -732.433 where: short stacking energy: -340.964 Base-Backbone interact. energy: -0.982 local terms energy: -357.201026 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -70.482 flat angles C4'-P-C4' energy: -75.470 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -96.764 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1006.524151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.524151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.858328 (E_RNA) where: Base-Base interactions energy: -694.043 where: short stacking energy: -316.754 Base-Backbone interact. energy: -0.047 local terms energy: -312.768385 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -64.551 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -91.881 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1017.212019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.212019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.772912 (E_RNA) where: Base-Base interactions energy: -708.439 where: short stacking energy: -320.283 Base-Backbone interact. energy: -0.524 local terms energy: -308.810754 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -93.337 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1017.486074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.486074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.858044 (E_RNA) where: Base-Base interactions energy: -698.177 where: short stacking energy: -304.728 Base-Backbone interact. energy: 0.185 local terms energy: -319.865836 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -67.736 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -91.718 Dist. restrs. and SS energy: 0.372 (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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -973.859209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.859209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.513955 (E_RNA) where: Base-Base interactions energy: -683.464 where: short stacking energy: -287.590 Base-Backbone interact. energy: -0.279 local terms energy: -291.770479 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -85.177 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -883.179051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.179051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.847111 (E_RNA) where: Base-Base interactions energy: -611.051 where: short stacking energy: -256.486 Base-Backbone interact. energy: -0.183 local terms energy: -272.612938 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -58.698 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -910.512467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.512467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.996465 (E_RNA) where: Base-Base interactions energy: -647.910 where: short stacking energy: -284.650 Base-Backbone interact. energy: 1.263 local terms energy: -265.349893 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -76.664 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: 421 Temperature: 1.350000 Total energy: -879.912175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.912175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.049328 (E_RNA) where: Base-Base interactions energy: -608.592 where: short stacking energy: -260.412 Base-Backbone interact. energy: 0.354 local terms energy: -274.810662 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -68.475 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -79.276 Dist. restrs. and SS energy: 3.137 (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: 422 Temperature: 0.900000 Total energy: -1170.726025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.726025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.349728 (E_RNA) where: Base-Base interactions energy: -803.135 where: short stacking energy: -391.255 Base-Backbone interact. energy: -0.769 local terms energy: -367.445431 where: bonds (distance) C4'-P energy: -59.406 bonds (distance) P-C4' energy: -64.055 flat angles C4'-P-C4' energy: -73.869 flat angles P-C4'-P energy: -57.900 tors. eta vs tors. theta energy: -112.214 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1125.933434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.933434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.300601 (E_RNA) where: Base-Base interactions energy: -773.123 where: short stacking energy: -367.527 Base-Backbone interact. energy: -0.709 local terms energy: -352.469058 where: bonds (distance) C4'-P energy: -65.273 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -67.565 flat angles P-C4'-P energy: -57.419 tors. eta vs tors. theta energy: -103.521 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1089.657678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.657678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.168882 (E_RNA) where: Base-Base interactions energy: -752.423 where: short stacking energy: -340.587 Base-Backbone interact. energy: -1.075 local terms energy: -336.670266 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -63.537 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -99.557 Dist. restrs. and SS energy: 0.511 (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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1045.562549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.562549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.140625 (E_RNA) where: Base-Base interactions energy: -707.923 where: short stacking energy: -320.265 Base-Backbone interact. energy: 1.769 local terms energy: -339.986004 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -70.415 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -92.790 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1038.155151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.155151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.500165 (E_RNA) where: Base-Base interactions energy: -714.832 where: short stacking energy: -340.453 Base-Backbone interact. energy: 0.338 local terms energy: -324.006679 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -75.412 flat angles P-C4'-P energy: -48.567 tors. eta vs tors. theta energy: -85.968 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1007.175910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.175910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.444220 (E_RNA) where: Base-Base interactions energy: -703.862 where: short stacking energy: -327.880 Base-Backbone interact. energy: -0.324 local terms energy: -303.258427 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -89.840 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -954.090773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.090773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.808529 (E_RNA) where: Base-Base interactions energy: -649.553 where: short stacking energy: -294.856 Base-Backbone interact. energy: -0.573 local terms energy: -304.682060 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -87.813 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -943.178401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.178401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.585552 (E_RNA) where: Base-Base interactions energy: -644.745 where: short stacking energy: -286.453 Base-Backbone interact. energy: -0.728 local terms energy: -298.112502 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -63.272 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -78.739 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: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -900.754894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.754894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.564311 (E_RNA) where: Base-Base interactions energy: -631.246 where: short stacking energy: -272.849 Base-Backbone interact. energy: 0.286 local terms energy: -273.604676 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -879.945134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.945134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.257960 (E_RNA) where: Base-Base interactions energy: -597.279 where: short stacking energy: -250.647 Base-Backbone interact. energy: 0.216 local terms energy: -284.195330 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -66.532 flat angles P-C4'-P energy: -47.608 tors. eta vs tors. theta energy: -77.644 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: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1172.078351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.078351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.472270 (E_RNA) where: Base-Base interactions energy: -792.341 where: short stacking energy: -376.735 Base-Backbone interact. energy: -0.649 local terms energy: -379.482162 where: bonds (distance) C4'-P energy: -72.978 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -71.330 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -114.857 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1142.564325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.564325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.371492 (E_RNA) where: Base-Base interactions energy: -784.233 where: short stacking energy: -346.750 Base-Backbone interact. energy: -1.130 local terms energy: -358.008338 where: bonds (distance) C4'-P energy: -60.416 bonds (distance) P-C4' energy: -70.128 flat angles C4'-P-C4' energy: -73.862 flat angles P-C4'-P energy: -49.306 tors. eta vs tors. theta energy: -104.295 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1094.974157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.974157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.317990 (E_RNA) where: Base-Base interactions energy: -742.688 where: short stacking energy: -360.224 Base-Backbone interact. energy: -0.711 local terms energy: -351.919532 where: bonds (distance) C4'-P energy: -63.074 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -75.340 flat angles P-C4'-P energy: -51.303 tors. eta vs tors. theta energy: -103.972 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1063.581399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.581399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.894255 (E_RNA) where: Base-Base interactions energy: -721.952 where: short stacking energy: -320.971 Base-Backbone interact. energy: -0.079 local terms energy: -341.862910 where: bonds (distance) C4'-P energy: -67.395 bonds (distance) P-C4' energy: -63.587 flat angles C4'-P-C4' energy: -68.569 flat angles P-C4'-P energy: -51.697 tors. eta vs tors. theta energy: -90.617 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1008.139152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.139152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.979032 (E_RNA) where: Base-Base interactions energy: -693.536 where: short stacking energy: -320.556 Base-Backbone interact. energy: -0.312 local terms energy: -315.131102 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -93.062 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -995.495557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.495557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.130685 (E_RNA) where: Base-Base interactions energy: -689.237 where: short stacking energy: -317.659 Base-Backbone interact. energy: 1.482 local terms energy: -308.375441 where: bonds (distance) C4'-P energy: -64.549 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -88.770 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -964.563339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.563339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.785065 (E_RNA) where: Base-Base interactions energy: -682.186 where: short stacking energy: -289.867 Base-Backbone interact. energy: 1.600 local terms energy: -284.199320 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -45.784 tors. eta vs tors. theta energy: -78.067 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -931.774187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.774187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.429584 (E_RNA) where: Base-Base interactions energy: -621.349 where: short stacking energy: -265.490 Base-Backbone interact. energy: -1.325 local terms energy: -311.755280 where: bonds (distance) C4'-P energy: -64.975 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -83.340 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -910.549823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.549823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.729407 (E_RNA) where: Base-Base interactions energy: -631.336 where: short stacking energy: -281.418 Base-Backbone interact. energy: 0.696 local terms energy: -281.089852 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -89.369 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: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -946.544246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.544246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.063347 (E_RNA) where: Base-Base interactions energy: -653.743 where: short stacking energy: -287.560 Base-Backbone interact. energy: -0.606 local terms energy: -292.714551 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -73.178 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -81.290 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1147.435422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.435422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.525940 (E_RNA) where: Base-Base interactions energy: -799.192 where: short stacking energy: -350.240 Base-Backbone interact. energy: -2.995 local terms energy: -345.339206 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -77.355 flat angles P-C4'-P energy: -49.423 tors. eta vs tors. theta energy: -102.840 Dist. restrs. and SS energy: 0.091 (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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1139.096567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.096567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.479038 (E_RNA) where: Base-Base interactions energy: -776.325 where: short stacking energy: -377.329 Base-Backbone interact. energy: -2.383 local terms energy: -360.771094 where: bonds (distance) C4'-P energy: -70.342 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -69.461 flat angles P-C4'-P energy: -55.464 tors. eta vs tors. theta energy: -104.909 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1083.936353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.936353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.726308 (E_RNA) where: Base-Base interactions energy: -730.329 where: short stacking energy: -337.011 Base-Backbone interact. energy: -1.880 local terms energy: -352.516932 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -64.920 flat angles C4'-P-C4' energy: -76.448 flat angles P-C4'-P energy: -51.768 tors. eta vs tors. theta energy: -101.025 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1057.445481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.445481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.074848 (E_RNA) where: Base-Base interactions energy: -717.312 where: short stacking energy: -325.461 Base-Backbone interact. energy: -0.292 local terms energy: -340.471125 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -47.057 tors. eta vs tors. theta energy: -93.960 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1030.498276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.498276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.847716 (E_RNA) where: Base-Base interactions energy: -698.392 where: short stacking energy: -324.761 Base-Backbone interact. energy: -0.390 local terms energy: -332.065568 where: bonds (distance) C4'-P energy: -56.592 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -96.699 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. 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: -988.466389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.466389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.550411 (E_RNA) where: Base-Base interactions energy: -683.322 where: short stacking energy: -299.064 Base-Backbone interact. energy: 0.084 local terms energy: -306.312816 where: bonds (distance) C4'-P energy: -62.313 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -71.873 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -80.626 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: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -953.030586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.030586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.634984 (E_RNA) where: Base-Base interactions energy: -665.591 where: short stacking energy: -287.010 Base-Backbone interact. energy: -0.868 local terms energy: -287.176010 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -79.289 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -951.080589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.080589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.703171 (E_RNA) where: Base-Base interactions energy: -652.089 where: short stacking energy: -285.496 Base-Backbone interact. energy: -0.411 local terms energy: -299.203286 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -63.813 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -940.583011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.583011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.356038 (E_RNA) where: Base-Base interactions energy: -655.228 where: short stacking energy: -303.657 Base-Backbone interact. energy: 0.619 local terms energy: -286.747171 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -83.845 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -879.280187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.280187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.311266 (E_RNA) where: Base-Base interactions energy: -614.645 where: short stacking energy: -279.662 Base-Backbone interact. energy: -0.585 local terms energy: -265.080793 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1150.761118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.761118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.991710 (E_RNA) where: Base-Base interactions energy: -794.896 where: short stacking energy: -360.828 Base-Backbone interact. energy: -0.614 local terms energy: -355.482385 where: bonds (distance) C4'-P energy: -63.984 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -78.308 flat angles P-C4'-P energy: -49.223 tors. eta vs tors. theta energy: -105.219 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1130.891490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.891490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.204675 (E_RNA) where: Base-Base interactions energy: -782.248 where: short stacking energy: -376.985 Base-Backbone interact. energy: -0.874 local terms energy: -348.082273 where: bonds (distance) C4'-P energy: -61.935 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -102.157 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1075.245658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.245658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.586984 (E_RNA) where: Base-Base interactions energy: -728.657 where: short stacking energy: -331.105 Base-Backbone interact. energy: -0.145 local terms energy: -346.785541 where: bonds (distance) C4'-P energy: -65.600 bonds (distance) P-C4' energy: -63.895 flat angles C4'-P-C4' energy: -73.531 flat angles P-C4'-P energy: -52.782 tors. eta vs tors. theta energy: -90.977 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1039.070343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.070343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.366844 (E_RNA) where: Base-Base interactions energy: -713.033 where: short stacking energy: -314.805 Base-Backbone interact. energy: -0.703 local terms energy: -325.631579 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -72.497 flat angles P-C4'-P energy: -50.976 tors. eta vs tors. theta energy: -86.982 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1051.922538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.922538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.133497 (E_RNA) where: Base-Base interactions energy: -709.671 where: short stacking energy: -347.695 Base-Backbone interact. energy: -1.351 local terms energy: -341.111410 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -75.285 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -103.330 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -973.080238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.080238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.765082 (E_RNA) where: Base-Base interactions energy: -673.682 where: short stacking energy: -295.789 Base-Backbone interact. energy: -1.404 local terms energy: -298.679557 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -67.989 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -76.695 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -981.994555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.994555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.631352 (E_RNA) where: Base-Base interactions energy: -681.491 where: short stacking energy: -313.020 Base-Backbone interact. energy: -0.687 local terms energy: -300.453925 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -91.001 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -919.715845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.715845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.194344 (E_RNA) where: Base-Base interactions energy: -631.573 where: short stacking energy: -275.585 Base-Backbone interact. energy: -0.357 local terms energy: -288.265089 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -81.024 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -909.667779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.667779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.569767 (E_RNA) where: Base-Base interactions energy: -620.927 where: short stacking energy: -282.511 Base-Backbone interact. energy: 0.435 local terms energy: -292.077620 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -68.587 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -78.218 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -854.257431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.257431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.904301 (E_RNA) where: Base-Base interactions energy: -580.916 where: short stacking energy: -242.597 Base-Backbone interact. energy: 2.983 local terms energy: -276.971420 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1151.122081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.122081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.538946 (E_RNA) where: Base-Base interactions energy: -786.970 where: short stacking energy: -368.672 Base-Backbone interact. energy: -1.143 local terms energy: -364.425640 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -64.464 flat angles C4'-P-C4' energy: -75.868 flat angles P-C4'-P energy: -50.175 tors. eta vs tors. theta energy: -112.662 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1143.068021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.068021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.559869 (E_RNA) where: Base-Base interactions energy: -785.654 where: short stacking energy: -352.037 Base-Backbone interact. energy: -0.082 local terms energy: -357.824054 where: bonds (distance) C4'-P energy: -62.605 bonds (distance) P-C4' energy: -64.839 flat angles C4'-P-C4' energy: -78.300 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -102.979 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1051.291832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.291832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.980985 (E_RNA) where: Base-Base interactions energy: -723.584 where: short stacking energy: -350.176 Base-Backbone interact. energy: -0.177 local terms energy: -328.220217 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -93.155 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1034.050836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.050836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.224903 (E_RNA) where: Base-Base interactions energy: -713.160 where: short stacking energy: -329.621 Base-Backbone interact. energy: -0.662 local terms energy: -320.402799 where: bonds (distance) C4'-P energy: -63.288 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -94.749 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1051.944501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.944501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.620069 (E_RNA) where: Base-Base interactions energy: -729.811 where: short stacking energy: -332.040 Base-Backbone interact. energy: -0.893 local terms energy: -321.915224 where: bonds (distance) C4'-P energy: -56.453 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -102.584 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -997.973911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.973911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.154573 (E_RNA) where: Base-Base interactions energy: -686.036 where: short stacking energy: -312.764 Base-Backbone interact. energy: -0.574 local terms energy: -311.544773 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -90.592 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -968.681019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.681019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.236242 (E_RNA) where: Base-Base interactions energy: -654.952 where: short stacking energy: -291.529 Base-Backbone interact. energy: -0.814 local terms energy: -313.469861 where: bonds (distance) C4'-P energy: -57.710 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -71.632 flat angles P-C4'-P energy: -46.681 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -957.992206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.992206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.413339 (E_RNA) where: Base-Base interactions energy: -655.929 where: short stacking energy: -285.785 Base-Backbone interact. energy: -1.376 local terms energy: -301.108398 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -85.504 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -901.175089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.175089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.429809 (E_RNA) where: Base-Base interactions energy: -620.529 where: short stacking energy: -270.712 Base-Backbone interact. energy: 0.621 local terms energy: -282.522067 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -74.132 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -819.557364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.557364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.863354 (E_RNA) where: Base-Base interactions energy: -594.719 where: short stacking energy: -253.467 Base-Backbone interact. energy: 1.381 local terms energy: -227.526236 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -72.301 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1156.569419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.569419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.225883 (E_RNA) where: Base-Base interactions energy: -793.515 where: short stacking energy: -394.330 Base-Backbone interact. energy: -0.167 local terms energy: -364.543480 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -79.331 flat angles P-C4'-P energy: -50.808 tors. eta vs tors. theta energy: -114.282 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1114.667433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.667433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.146158 (E_RNA) where: Base-Base interactions energy: -746.625 where: short stacking energy: -355.056 Base-Backbone interact. energy: -0.395 local terms energy: -368.126049 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -67.906 flat angles C4'-P-C4' energy: -77.344 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -106.177 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1067.042860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.042860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.399762 (E_RNA) where: Base-Base interactions energy: -730.700 where: short stacking energy: -331.441 Base-Backbone interact. energy: 0.584 local terms energy: -337.284348 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -71.550 flat angles P-C4'-P energy: -50.003 tors. eta vs tors. theta energy: -95.284 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1051.803639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.803639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.265368 (E_RNA) where: Base-Base interactions energy: -715.709 where: short stacking energy: -329.585 Base-Backbone interact. energy: -0.776 local terms energy: -336.780878 where: bonds (distance) C4'-P energy: -66.865 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -67.917 flat angles P-C4'-P energy: -46.389 tors. eta vs tors. theta energy: -98.986 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1024.084320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.084320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.606573 (E_RNA) where: Base-Base interactions energy: -698.409 where: short stacking energy: -332.693 Base-Backbone interact. energy: -0.662 local terms energy: -325.535961 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -69.850 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -99.013 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1006.074579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.074579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.450689 (E_RNA) where: Base-Base interactions energy: -695.052 where: short stacking energy: -317.316 Base-Backbone interact. energy: -0.669 local terms energy: -310.729853 where: bonds (distance) C4'-P energy: -62.777 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -79.094 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -960.901614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.901614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.455484 (E_RNA) where: Base-Base interactions energy: -676.776 where: short stacking energy: -302.400 Base-Backbone interact. energy: -0.646 local terms energy: -284.032981 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -66.806 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -81.683 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -949.761804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.761804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.234340 (E_RNA) where: Base-Base interactions energy: -666.143 where: short stacking energy: -307.015 Base-Backbone interact. energy: -1.411 local terms energy: -282.679889 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -89.531 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -894.089828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.089828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.111517 (E_RNA) where: Base-Base interactions energy: -611.120 where: short stacking energy: -287.441 Base-Backbone interact. energy: -0.530 local terms energy: -284.462203 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -68.776 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -877.628243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.628243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.408690 (E_RNA) where: Base-Base interactions energy: -617.228 where: short stacking energy: -272.060 Base-Backbone interact. energy: 1.001 local terms energy: -262.181681 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -74.159 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1145.809964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.809964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.138310 (E_RNA) where: Base-Base interactions energy: -784.951 where: short stacking energy: -371.418 Base-Backbone interact. energy: -0.087 local terms energy: -361.100404 where: bonds (distance) C4'-P energy: -58.749 bonds (distance) P-C4' energy: -66.070 flat angles C4'-P-C4' energy: -79.532 flat angles P-C4'-P energy: -53.683 tors. eta vs tors. theta energy: -103.065 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1123.604983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.604983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.804222 (E_RNA) where: Base-Base interactions energy: -771.337 where: short stacking energy: -349.871 Base-Backbone interact. energy: -1.479 local terms energy: -350.987962 where: bonds (distance) C4'-P energy: -58.911 bonds (distance) P-C4' energy: -67.843 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -54.660 tors. eta vs tors. theta energy: -101.056 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1106.431227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.431227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.212743 (E_RNA) where: Base-Base interactions energy: -763.074 where: short stacking energy: -351.818 Base-Backbone interact. energy: -0.275 local terms energy: -343.863801 where: bonds (distance) C4'-P energy: -68.345 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -73.586 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -105.381 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1065.619373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.619373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.996440 (E_RNA) where: Base-Base interactions energy: -733.814 where: short stacking energy: -338.065 Base-Backbone interact. energy: -1.272 local terms energy: -330.910787 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -61.819 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -96.034 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1038.594337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.594337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.857088 (E_RNA) where: Base-Base interactions energy: -727.851 where: short stacking energy: -337.054 Base-Backbone interact. energy: -0.566 local terms energy: -311.440665 where: bonds (distance) C4'-P energy: -63.347 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -90.499 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -971.490621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.490621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.041227 (E_RNA) where: Base-Base interactions energy: -664.355 where: short stacking energy: -302.598 Base-Backbone interact. energy: -0.099 local terms energy: -307.587184 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -85.091 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -918.717562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.717562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.725029 (E_RNA) where: Base-Base interactions energy: -621.080 where: short stacking energy: -265.209 Base-Backbone interact. energy: -0.474 local terms energy: -300.171391 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -70.616 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -75.257 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: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -927.673640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.673640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.212560 (E_RNA) where: Base-Base interactions energy: -641.107 where: short stacking energy: -294.769 Base-Backbone interact. energy: -1.113 local terms energy: -285.993174 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -76.601 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -909.375941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.375941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.934247 (E_RNA) where: Base-Base interactions energy: -631.172 where: short stacking energy: -281.429 Base-Backbone interact. energy: -1.505 local terms energy: -278.257202 where: bonds (distance) C4'-P energy: -59.971 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -823.227083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.227083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.546621 (E_RNA) where: Base-Base interactions energy: -579.581 where: short stacking energy: -256.715 Base-Backbone interact. energy: -0.663 local terms energy: -244.303439 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -75.130 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1138.743527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.743527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.955753 (E_RNA) where: Base-Base interactions energy: -778.398 where: short stacking energy: -354.870 Base-Backbone interact. energy: -0.752 local terms energy: -359.805031 where: bonds (distance) C4'-P energy: -67.381 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -74.489 flat angles P-C4'-P energy: -55.752 tors. eta vs tors. theta energy: -100.017 Dist. restrs. and SS energy: 0.212 (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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1116.236086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.236086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.764183 (E_RNA) where: Base-Base interactions energy: -758.775 where: short stacking energy: -373.501 Base-Backbone interact. energy: -0.817 local terms energy: -357.172184 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -67.859 flat angles C4'-P-C4' energy: -73.633 flat angles P-C4'-P energy: -50.380 tors. eta vs tors. theta energy: -108.480 Dist. restrs. and SS energy: 0.528 (S_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: 429 Temperature: 1.000000 Total energy: -1099.865972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.865972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.153027 (E_RNA) where: Base-Base interactions energy: -762.285 where: short stacking energy: -350.706 Base-Backbone interact. energy: -0.748 local terms energy: -337.119791 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -105.043 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1076.729982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.729982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.119954 (E_RNA) where: Base-Base interactions energy: -736.784 where: short stacking energy: -326.599 Base-Backbone interact. energy: -0.812 local terms energy: -339.524189 where: bonds (distance) C4'-P energy: -64.038 bonds (distance) P-C4' energy: -62.412 flat angles C4'-P-C4' energy: -74.574 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -96.436 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1047.659130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.659130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.020089 (E_RNA) where: Base-Base interactions energy: -706.092 where: short stacking energy: -322.753 Base-Backbone interact. energy: -1.675 local terms energy: -340.253045 where: bonds (distance) C4'-P energy: -61.338 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -52.493 tors. eta vs tors. theta energy: -90.732 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -981.792590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.792590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.510598 (E_RNA) where: Base-Base interactions energy: -667.690 where: short stacking energy: -311.028 Base-Backbone interact. energy: 2.180 local terms energy: -317.001034 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -65.639 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -92.521 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -929.011654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.011654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.137778 (E_RNA) where: Base-Base interactions energy: -624.258 where: short stacking energy: -278.030 Base-Backbone interact. energy: 1.227 local terms energy: -307.106674 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -83.677 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -921.861450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.861450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.968888 (E_RNA) where: Base-Base interactions energy: -645.718 where: short stacking energy: -287.266 Base-Backbone interact. energy: -0.915 local terms energy: -276.336336 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -66.536 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -80.557 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: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -910.729008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.729008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.466334 (E_RNA) where: Base-Base interactions energy: -635.628 where: short stacking energy: -272.483 Base-Backbone interact. energy: 0.021 local terms energy: -275.860002 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -82.033 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -821.790282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.790282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.195347 (E_RNA) where: Base-Base interactions energy: -551.618 where: short stacking energy: -233.385 Base-Backbone interact. energy: -2.246 local terms energy: -269.331573 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -74.019 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1160.244814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.244814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.636303 (E_RNA) where: Base-Base interactions energy: -793.085 where: short stacking energy: -384.208 Base-Backbone interact. energy: -0.827 local terms energy: -366.725034 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -57.631 tors. eta vs tors. theta energy: -112.957 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1086.945121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.945121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.498067 (E_RNA) where: Base-Base interactions energy: -747.721 where: short stacking energy: -343.440 Base-Backbone interact. energy: 1.601 local terms energy: -341.378403 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -73.931 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -95.139 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1093.994025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.994025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.631574 (E_RNA) where: Base-Base interactions energy: -751.143 where: short stacking energy: -338.740 Base-Backbone interact. energy: -0.476 local terms energy: -343.012482 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -106.665 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1057.906140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.906140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.240769 (E_RNA) where: Base-Base interactions energy: -727.608 where: short stacking energy: -347.787 Base-Backbone interact. energy: -1.085 local terms energy: -329.547685 where: bonds (distance) C4'-P energy: -59.210 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -71.745 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -100.951 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1011.278472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.278472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.852782 (E_RNA) where: Base-Base interactions energy: -711.741 where: short stacking energy: -304.762 Base-Backbone interact. energy: 1.555 local terms energy: -301.666359 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -45.772 tors. eta vs tors. theta energy: -86.635 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1010.717315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.717315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.771205 (E_RNA) where: Base-Base interactions energy: -693.055 where: short stacking energy: -315.046 Base-Backbone interact. energy: 1.266 local terms energy: -319.981688 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -66.151 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -101.523 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -976.273962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.273962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.525046 (E_RNA) where: Base-Base interactions energy: -667.179 where: short stacking energy: -304.122 Base-Backbone interact. energy: -0.118 local terms energy: -309.227902 where: bonds (distance) C4'-P energy: -57.080 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -88.197 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -939.990382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.990382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.677605 (E_RNA) where: Base-Base interactions energy: -650.422 where: short stacking energy: -301.513 Base-Backbone interact. energy: -1.098 local terms energy: -289.157723 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -83.380 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: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -928.898598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.898598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.755577 (E_RNA) where: Base-Base interactions energy: -655.521 where: short stacking energy: -293.091 Base-Backbone interact. energy: -0.183 local terms energy: -274.050918 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -83.827 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -897.541444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.541444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.197852 (E_RNA) where: Base-Base interactions energy: -630.848 where: short stacking energy: -273.983 Base-Backbone interact. energy: -0.206 local terms energy: -267.143528 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -80.888 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1134.097689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.097689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.392107 (E_RNA) where: Base-Base interactions energy: -762.171 where: short stacking energy: -358.303 Base-Backbone interact. energy: -0.106 local terms energy: -372.114733 where: bonds (distance) C4'-P energy: -70.101 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -79.368 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -101.557 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1102.596416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.596416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.988774 (E_RNA) where: Base-Base interactions energy: -749.332 where: short stacking energy: -337.242 Base-Backbone interact. energy: -0.439 local terms energy: -353.218679 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -79.011 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -97.563 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1103.844188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.844188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.218346 (E_RNA) where: Base-Base interactions energy: -751.575 where: short stacking energy: -342.260 Base-Backbone interact. energy: -2.807 local terms energy: -349.837149 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -62.476 flat angles C4'-P-C4' energy: -72.266 flat angles P-C4'-P energy: -57.676 tors. eta vs tors. theta energy: -99.307 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1046.869677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.869677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.671162 (E_RNA) where: Base-Base interactions energy: -722.368 where: short stacking energy: -339.755 Base-Backbone interact. energy: 1.466 local terms energy: -326.769549 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -48.365 tors. eta vs tors. theta energy: -94.794 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1053.103604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.103604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.873421 (E_RNA) where: Base-Base interactions energy: -720.929 where: short stacking energy: -328.593 Base-Backbone interact. energy: 1.129 local terms energy: -334.072712 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -73.298 flat angles P-C4'-P energy: -52.873 tors. eta vs tors. theta energy: -92.908 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1031.342011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.342011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.859607 (E_RNA) where: Base-Base interactions energy: -718.888 where: short stacking energy: -333.072 Base-Backbone interact. energy: -0.148 local terms energy: -312.823925 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -67.590 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -95.743 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -983.671254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.671254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.514108 (E_RNA) where: Base-Base interactions energy: -698.734 where: short stacking energy: -300.222 Base-Backbone interact. energy: 1.892 local terms energy: -287.671851 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -949.684570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.684570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.161216 (E_RNA) where: Base-Base interactions energy: -655.134 where: short stacking energy: -283.639 Base-Backbone interact. energy: -0.630 local terms energy: -294.396615 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -82.127 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -917.595721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.595721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.049909 (E_RNA) where: Base-Base interactions energy: -635.497 where: short stacking energy: -284.657 Base-Backbone interact. energy: 0.067 local terms energy: -282.620072 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -74.353 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -873.989323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.989323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.397211 (E_RNA) where: Base-Base interactions energy: -607.611 where: short stacking energy: -275.350 Base-Backbone interact. energy: 1.335 local terms energy: -269.120368 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -76.186 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1139.732896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.732896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.977168 (E_RNA) where: Base-Base interactions energy: -768.108 where: short stacking energy: -363.578 Base-Backbone interact. energy: -0.466 local terms energy: -371.403216 where: bonds (distance) C4'-P energy: -70.119 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -77.844 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -105.404 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1133.115178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.115178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.383607 (E_RNA) where: Base-Base interactions energy: -776.696 where: short stacking energy: -363.415 Base-Backbone interact. energy: -0.723 local terms energy: -355.965059 where: bonds (distance) C4'-P energy: -65.355 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -73.444 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -103.328 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1103.305054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.305054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.674586 (E_RNA) where: Base-Base interactions energy: -753.167 where: short stacking energy: -345.442 Base-Backbone interact. energy: -0.451 local terms energy: -350.055921 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -76.441 flat angles P-C4'-P energy: -53.166 tors. eta vs tors. theta energy: -105.136 Dist. restrs. and SS energy: 0.370 (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: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1052.528032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.528032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.776435 (E_RNA) where: Base-Base interactions energy: -721.556 where: short stacking energy: -333.114 Base-Backbone interact. energy: -0.295 local terms energy: -330.925164 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -75.245 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -98.378 Dist. restrs. and SS energy: 0.248 (S_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: 432 Temperature: 1.100000 Total energy: -1040.963954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.963954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.403386 (E_RNA) where: Base-Base interactions energy: -714.542 where: short stacking energy: -335.257 Base-Backbone interact. energy: -0.129 local terms energy: -326.732362 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -70.869 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -99.257 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1014.649550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.649550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.210908 (E_RNA) where: Base-Base interactions energy: -698.991 where: short stacking energy: -324.026 Base-Backbone interact. energy: -0.506 local terms energy: -315.713868 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -93.966 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -958.601570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.601570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.790099 (E_RNA) where: Base-Base interactions energy: -658.319 where: short stacking energy: -290.938 Base-Backbone interact. energy: 1.270 local terms energy: -301.741663 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -74.500 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -85.595 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -966.155702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.155702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.549653 (E_RNA) where: Base-Base interactions energy: -664.930 where: short stacking energy: -292.171 Base-Backbone interact. energy: 0.073 local terms energy: -302.692852 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -90.780 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -898.563764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.563764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.136797 (E_RNA) where: Base-Base interactions energy: -628.179 where: short stacking energy: -281.803 Base-Backbone interact. energy: -0.618 local terms energy: -270.339404 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -80.188 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -896.770336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.770336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.811320 (E_RNA) where: Base-Base interactions energy: -615.376 where: short stacking energy: -271.569 Base-Backbone interact. energy: 1.273 local terms energy: -283.708890 where: bonds (distance) C4'-P energy: -55.749 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1145.598532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.598532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.076560 (E_RNA) where: Base-Base interactions energy: -769.769 where: short stacking energy: -370.630 Base-Backbone interact. energy: -0.968 local terms energy: -375.340182 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -65.371 flat angles C4'-P-C4' energy: -73.682 flat angles P-C4'-P energy: -60.940 tors. eta vs tors. theta energy: -115.265 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1130.790472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.790472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.752585 (E_RNA) where: Base-Base interactions energy: -776.541 where: short stacking energy: -352.882 Base-Backbone interact. energy: -0.499 local terms energy: -354.713100 where: bonds (distance) C4'-P energy: -61.114 bonds (distance) P-C4' energy: -64.454 flat angles C4'-P-C4' energy: -71.909 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -112.047 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1105.580169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.580169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.063519 (E_RNA) where: Base-Base interactions energy: -752.175 where: short stacking energy: -357.592 Base-Backbone interact. energy: -1.280 local terms energy: -352.608234 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -54.478 tors. eta vs tors. theta energy: -106.104 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1070.292047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.292047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.426530 (E_RNA) where: Base-Base interactions energy: -738.813 where: short stacking energy: -332.459 Base-Backbone interact. energy: -0.259 local terms energy: -331.354161 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -70.020 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -94.509 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1038.779464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.779464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.357606 (E_RNA) where: Base-Base interactions energy: -713.406 where: short stacking energy: -338.937 Base-Backbone interact. energy: -1.547 local terms energy: -324.404459 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -61.804 flat angles C4'-P-C4' energy: -67.632 flat angles P-C4'-P energy: -47.944 tors. eta vs tors. theta energy: -94.488 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -991.713949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.713949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.311277 (E_RNA) where: Base-Base interactions energy: -689.428 where: short stacking energy: -306.717 Base-Backbone interact. energy: 0.898 local terms energy: -303.781786 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -87.479 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -965.236835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.236835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.017095 (E_RNA) where: Base-Base interactions energy: -660.096 where: short stacking energy: -310.731 Base-Backbone interact. energy: -1.186 local terms energy: -304.734856 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -64.346 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -93.090 Dist. restrs. and SS energy: 0.780 (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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -968.716398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.716398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.185026 (E_RNA) where: Base-Base interactions energy: -659.164 where: short stacking energy: -304.589 Base-Backbone interact. energy: -0.420 local terms energy: -309.601355 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -88.924 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -861.526804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.526804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.973390 (E_RNA) where: Base-Base interactions energy: -604.961 where: short stacking energy: -275.911 Base-Backbone interact. energy: 0.170 local terms energy: -258.181916 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -67.897 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -869.879342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.879342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.727867 (E_RNA) where: Base-Base interactions energy: -597.174 where: short stacking energy: -261.329 Base-Backbone interact. energy: -0.783 local terms energy: -272.770936 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -68.887 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1150.685563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.685563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.924669 (E_RNA) where: Base-Base interactions energy: -778.169 where: short stacking energy: -380.292 Base-Backbone interact. energy: -1.037 local terms energy: -371.718399 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -79.318 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -113.770 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1127.684213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.684213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.168662 (E_RNA) where: Base-Base interactions energy: -768.683 where: short stacking energy: -361.965 Base-Backbone interact. energy: -2.309 local terms energy: -357.175892 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -70.231 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -56.980 tors. eta vs tors. theta energy: -99.744 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1109.808634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.808634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.107605 (E_RNA) where: Base-Base interactions energy: -755.399 where: short stacking energy: -368.093 Base-Backbone interact. energy: 0.804 local terms energy: -355.512417 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -61.583 flat angles C4'-P-C4' energy: -73.132 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -111.012 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1049.105118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.105118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.316082 (E_RNA) where: Base-Base interactions energy: -712.973 where: short stacking energy: -339.861 Base-Backbone interact. energy: -0.258 local terms energy: -337.085051 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -100.726 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1047.664961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.664961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.218405 (E_RNA) where: Base-Base interactions energy: -718.382 where: short stacking energy: -333.931 Base-Backbone interact. energy: -0.944 local terms energy: -328.893140 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -73.659 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -95.452 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -968.592223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.592223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.385291 (E_RNA) where: Base-Base interactions energy: -666.011 where: short stacking energy: -295.444 Base-Backbone interact. energy: -0.693 local terms energy: -302.680409 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -82.644 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -973.906011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.906011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.008266 (E_RNA) where: Base-Base interactions energy: -681.503 where: short stacking energy: -310.385 Base-Backbone interact. energy: -0.426 local terms energy: -293.079908 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -61.937 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -85.770 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -917.498510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.498510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.442276 (E_RNA) where: Base-Base interactions energy: -627.397 where: short stacking energy: -290.898 Base-Backbone interact. energy: -0.168 local terms energy: -290.876876 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -84.622 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -878.447833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.447833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.242337 (E_RNA) where: Base-Base interactions energy: -608.385 where: short stacking energy: -256.941 Base-Backbone interact. energy: -1.012 local terms energy: -269.844915 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -863.523975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.523975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.088715 (E_RNA) where: Base-Base interactions energy: -584.825 where: short stacking energy: -257.890 Base-Backbone interact. energy: 0.513 local terms energy: -280.776872 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -78.365 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1137.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.972775 (E_RNA) where: Base-Base interactions energy: -780.222 where: short stacking energy: -368.783 Base-Backbone interact. energy: -0.356 local terms energy: -357.394427 where: bonds (distance) C4'-P energy: -60.030 bonds (distance) P-C4' energy: -68.767 flat angles C4'-P-C4' energy: -75.970 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -104.065 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1145.079737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.079737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.716452 (E_RNA) where: Base-Base interactions energy: -779.089 where: short stacking energy: -368.005 Base-Backbone interact. energy: -0.743 local terms energy: -365.884420 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -66.964 flat angles C4'-P-C4' energy: -77.786 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -107.049 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1076.393055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.393055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.877671 (E_RNA) where: Base-Base interactions energy: -746.146 where: short stacking energy: -345.623 Base-Backbone interact. energy: -0.577 local terms energy: -330.154087 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -70.264 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -99.659 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1036.879342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.879342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.369972 (E_RNA) where: Base-Base interactions energy: -711.327 where: short stacking energy: -326.781 Base-Backbone interact. energy: -0.176 local terms energy: -325.867024 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -91.996 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1087.012393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.012393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.723757 (E_RNA) where: Base-Base interactions energy: -740.248 where: short stacking energy: -348.458 Base-Backbone interact. energy: -0.855 local terms energy: -346.621488 where: bonds (distance) C4'-P energy: -62.346 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -72.963 flat angles P-C4'-P energy: -56.062 tors. eta vs tors. theta energy: -100.533 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -996.286122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.286122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.789080 (E_RNA) where: Base-Base interactions energy: -691.814 where: short stacking energy: -300.946 Base-Backbone interact. energy: 1.146 local terms energy: -306.121013 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -79.280 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -965.211227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.211227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.642755 (E_RNA) where: Base-Base interactions energy: -663.997 where: short stacking energy: -295.553 Base-Backbone interact. energy: -2.006 local terms energy: -299.639533 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -86.266 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -881.827360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.827360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.016160 (E_RNA) where: Base-Base interactions energy: -623.725 where: short stacking energy: -256.729 Base-Backbone interact. energy: 1.918 local terms energy: -260.209804 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -65.738 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -61.624 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -920.783323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.783323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.778353 (E_RNA) where: Base-Base interactions energy: -629.840 where: short stacking energy: -287.690 Base-Backbone interact. energy: -0.792 local terms energy: -291.146404 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -66.320 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -88.120 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -852.675512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.675512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.349564 (E_RNA) where: Base-Base interactions energy: -606.733 where: short stacking energy: -271.794 Base-Backbone interact. energy: -0.856 local terms energy: -249.759873 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -81.896 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1145.243918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.243918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.533758 (E_RNA) where: Base-Base interactions energy: -790.174 where: short stacking energy: -381.156 Base-Backbone interact. energy: -0.416 local terms energy: -354.944631 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -77.211 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -112.652 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1131.686501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.686501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.870526 (E_RNA) where: Base-Base interactions energy: -770.304 where: short stacking energy: -350.601 Base-Backbone interact. energy: -2.312 local terms energy: -359.254864 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -68.996 flat angles C4'-P-C4' energy: -76.494 flat angles P-C4'-P energy: -53.932 tors. eta vs tors. theta energy: -102.986 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1088.704262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.704262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.262762 (E_RNA) where: Base-Base interactions energy: -749.688 where: short stacking energy: -354.335 Base-Backbone interact. energy: -0.384 local terms energy: -339.191417 where: bonds (distance) C4'-P energy: -58.040 bonds (distance) P-C4' energy: -66.766 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -101.299 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1056.268508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.268508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.381050 (E_RNA) where: Base-Base interactions energy: -713.562 where: short stacking energy: -324.362 Base-Backbone interact. energy: -0.301 local terms energy: -343.518118 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -70.336 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -93.027 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1081.657646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.657646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.034267 (E_RNA) where: Base-Base interactions energy: -753.206 where: short stacking energy: -351.720 Base-Backbone interact. energy: 0.664 local terms energy: -329.492083 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -67.284 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -102.072 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -990.208375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.208375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.532403 (E_RNA) where: Base-Base interactions energy: -681.296 where: short stacking energy: -323.088 Base-Backbone interact. energy: -0.424 local terms energy: -308.811972 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -93.330 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -934.650466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.650466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.330446 (E_RNA) where: Base-Base interactions energy: -627.264 where: short stacking energy: -271.122 Base-Backbone interact. energy: -0.435 local terms energy: -307.632126 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -48.902 tors. eta vs tors. theta energy: -83.503 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -904.338345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.338345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.035637 (E_RNA) where: Base-Base interactions energy: -617.532 where: short stacking energy: -258.140 Base-Backbone interact. energy: 4.462 local terms energy: -291.965478 where: bonds (distance) C4'-P energy: -62.093 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -68.769 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -864.252957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.252957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.928833 (E_RNA) where: Base-Base interactions energy: -599.166 where: short stacking energy: -258.482 Base-Backbone interact. energy: -0.391 local terms energy: -265.371602 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -864.503326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.503326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.937192 (E_RNA) where: Base-Base interactions energy: -604.119 where: short stacking energy: -256.170 Base-Backbone interact. energy: -1.228 local terms energy: -259.590921 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -65.164 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1129.344582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.344582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.608506 (E_RNA) where: Base-Base interactions energy: -767.381 where: short stacking energy: -371.701 Base-Backbone interact. energy: -0.344 local terms energy: -361.883629 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -68.707 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -109.933 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1122.311438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.311438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.838691 (E_RNA) where: Base-Base interactions energy: -759.057 where: short stacking energy: -347.666 Base-Backbone interact. energy: -0.259 local terms energy: -363.523119 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -66.705 flat angles C4'-P-C4' energy: -79.823 flat angles P-C4'-P energy: -55.323 tors. eta vs tors. theta energy: -100.791 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1092.831625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.831625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.212665 (E_RNA) where: Base-Base interactions energy: -755.317 where: short stacking energy: -355.306 Base-Backbone interact. energy: -1.581 local terms energy: -336.314667 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -66.753 flat angles P-C4'-P energy: -51.821 tors. eta vs tors. theta energy: -102.219 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1077.071921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.071921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.215917 (E_RNA) where: Base-Base interactions energy: -743.165 where: short stacking energy: -351.888 Base-Backbone interact. energy: -0.595 local terms energy: -334.455309 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -51.499 tors. eta vs tors. theta energy: -107.534 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1023.225035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.225035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.173202 (E_RNA) where: Base-Base interactions energy: -696.092 where: short stacking energy: -321.955 Base-Backbone interact. energy: -0.976 local terms energy: -327.105108 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -61.819 flat angles C4'-P-C4' energy: -68.988 flat angles P-C4'-P energy: -48.784 tors. eta vs tors. theta energy: -89.614 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -985.964229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.964229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.535307 (E_RNA) where: Base-Base interactions energy: -688.667 where: short stacking energy: -315.752 Base-Backbone interact. energy: -1.960 local terms energy: -295.908229 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -67.202 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -85.094 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -982.530744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.530744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.289370 (E_RNA) where: Base-Base interactions energy: -674.522 where: short stacking energy: -290.606 Base-Backbone interact. energy: -0.780 local terms energy: -307.987290 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -86.103 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -882.608080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.608080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.792786 (E_RNA) where: Base-Base interactions energy: -599.330 where: short stacking energy: -266.234 Base-Backbone interact. energy: -1.771 local terms energy: -282.691713 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -47.629 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -876.569332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.569332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.934484 (E_RNA) where: Base-Base interactions energy: -612.854 where: short stacking energy: -267.134 Base-Backbone interact. energy: 1.713 local terms energy: -265.793387 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -863.275030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.275030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.557698 (E_RNA) where: Base-Base interactions energy: -598.403 where: short stacking energy: -253.188 Base-Backbone interact. energy: -0.691 local terms energy: -265.464125 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1151.378600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.378600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.841839 (E_RNA) where: Base-Base interactions energy: -782.449 where: short stacking energy: -374.326 Base-Backbone interact. energy: -0.068 local terms energy: -369.324357 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -81.783 flat angles P-C4'-P energy: -59.080 tors. eta vs tors. theta energy: -110.593 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1092.685087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.685087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.762346 (E_RNA) where: Base-Base interactions energy: -746.477 where: short stacking energy: -357.318 Base-Backbone interact. energy: 0.442 local terms energy: -346.726645 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -71.999 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -103.042 Dist. restrs. and SS energy: 0.077 (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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1101.674152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.674152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.054106 (E_RNA) where: Base-Base interactions energy: -760.587 where: short stacking energy: -357.394 Base-Backbone interact. energy: -0.301 local terms energy: -342.165997 where: bonds (distance) C4'-P energy: -59.392 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -73.385 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -106.187 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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1051.949197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.949197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.462444 (E_RNA) where: Base-Base interactions energy: -721.419 where: short stacking energy: -345.458 Base-Backbone interact. energy: -3.180 local terms energy: -327.863554 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -65.747 flat angles C4'-P-C4' energy: -73.389 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -99.073 Dist. restrs. and SS energy: 0.513 (S_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: 438 Temperature: 1.100000 Total energy: -1025.353746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.353746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.392791 (E_RNA) where: Base-Base interactions energy: -700.558 where: short stacking energy: -320.476 Base-Backbone interact. energy: -1.018 local terms energy: -324.817155 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -62.615 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -49.016 tors. eta vs tors. theta energy: -86.801 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -975.866588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.866588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.173689 (E_RNA) where: Base-Base interactions energy: -675.830 where: short stacking energy: -303.241 Base-Backbone interact. energy: 4.074 local terms energy: -304.417408 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -65.294 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -90.455 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -927.303192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.303192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.823992 (E_RNA) where: Base-Base interactions energy: -632.091 where: short stacking energy: -283.906 Base-Backbone interact. energy: -0.614 local terms energy: -295.119064 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -49.557 tors. eta vs tors. theta energy: -81.487 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -974.038772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.038772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.569027 (E_RNA) where: Base-Base interactions energy: -675.099 where: short stacking energy: -286.746 Base-Backbone interact. energy: -0.241 local terms energy: -299.228950 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -86.664 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -862.125031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.125031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.027401 (E_RNA) where: Base-Base interactions energy: -594.195 where: short stacking energy: -254.664 Base-Backbone interact. energy: 0.578 local terms energy: -270.411197 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -857.227274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.227274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.544385 (E_RNA) where: Base-Base interactions energy: -606.063 where: short stacking energy: -257.067 Base-Backbone interact. energy: 1.799 local terms energy: -253.280088 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1152.446488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.446488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.672729 (E_RNA) where: Base-Base interactions energy: -785.060 where: short stacking energy: -368.504 Base-Backbone interact. energy: -0.606 local terms energy: -367.006532 where: bonds (distance) C4'-P energy: -66.701 bonds (distance) P-C4' energy: -65.082 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -53.983 tors. eta vs tors. theta energy: -109.209 Dist. restrs. and SS energy: 0.226 (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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1124.125818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.125818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.616126 (E_RNA) where: Base-Base interactions energy: -778.964 where: short stacking energy: -370.147 Base-Backbone interact. energy: -0.573 local terms energy: -345.078964 where: bonds (distance) C4'-P energy: -61.752 bonds (distance) P-C4' energy: -60.188 flat angles C4'-P-C4' energy: -74.518 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -104.697 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1111.869609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.869609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.212658 (E_RNA) where: Base-Base interactions energy: -771.704 where: short stacking energy: -352.908 Base-Backbone interact. energy: -1.387 local terms energy: -339.121472 where: bonds (distance) C4'-P energy: -62.073 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -71.102 flat angles P-C4'-P energy: -45.993 tors. eta vs tors. theta energy: -103.351 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1083.682337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.682337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.678606 (E_RNA) where: Base-Base interactions energy: -724.249 where: short stacking energy: -333.614 Base-Backbone interact. energy: 0.600 local terms energy: -361.029067 where: bonds (distance) C4'-P energy: -72.351 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -72.143 flat angles P-C4'-P energy: -57.604 tors. eta vs tors. theta energy: -99.437 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1013.830893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.830893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.622532 (E_RNA) where: Base-Base interactions energy: -703.744 where: short stacking energy: -314.838 Base-Backbone interact. energy: -1.534 local terms energy: -309.344916 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -90.503 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -996.313281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.313281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.264558 (E_RNA) where: Base-Base interactions energy: -699.915 where: short stacking energy: -321.021 Base-Backbone interact. energy: -1.015 local terms energy: -297.334830 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -95.335 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -920.381123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.381123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.883971 (E_RNA) where: Base-Base interactions energy: -635.724 where: short stacking energy: -284.171 Base-Backbone interact. energy: 0.004 local terms energy: -285.163339 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -944.545691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.545691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.091199 (E_RNA) where: Base-Base interactions energy: -652.796 where: short stacking energy: -285.293 Base-Backbone interact. energy: 1.165 local terms energy: -293.459660 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -86.431 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -876.356140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.356140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.592754 (E_RNA) where: Base-Base interactions energy: -608.329 where: short stacking energy: -268.480 Base-Backbone interact. energy: -0.683 local terms energy: -269.580692 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -62.549 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -75.277 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -863.043022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.043022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.922321 (E_RNA) where: Base-Base interactions energy: -600.029 where: short stacking energy: -271.097 Base-Backbone interact. energy: 0.746 local terms energy: -265.638949 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -78.758 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1150.922508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.922508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.099020 (E_RNA) where: Base-Base interactions energy: -796.666 where: short stacking energy: -368.806 Base-Backbone interact. energy: -0.786 local terms energy: -353.647685 where: bonds (distance) C4'-P energy: -61.231 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -69.955 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -110.010 Dist. restrs. and SS energy: 0.177 (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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1128.230343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.230343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.429871 (E_RNA) where: Base-Base interactions energy: -779.421 where: short stacking energy: -365.295 Base-Backbone interact. energy: -0.690 local terms energy: -348.318979 where: bonds (distance) C4'-P energy: -60.704 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -70.114 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -101.397 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1085.572332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.572332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.123672 (E_RNA) where: Base-Base interactions energy: -750.299 where: short stacking energy: -339.150 Base-Backbone interact. energy: -0.785 local terms energy: -335.039548 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -79.119 flat angles P-C4'-P energy: -50.851 tors. eta vs tors. theta energy: -92.250 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1062.851283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.851283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.541726 (E_RNA) where: Base-Base interactions energy: -741.792 where: short stacking energy: -340.727 Base-Backbone interact. energy: -1.121 local terms energy: -320.628066 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -63.554 flat angles C4'-P-C4' energy: -65.274 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -95.381 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1021.680485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.680485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.303028 (E_RNA) where: Base-Base interactions energy: -728.001 where: short stacking energy: -316.694 Base-Backbone interact. energy: -0.489 local terms energy: -293.812817 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -89.420 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -989.002656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.002656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.555185 (E_RNA) where: Base-Base interactions energy: -667.466 where: short stacking energy: -308.412 Base-Backbone interact. energy: 0.091 local terms energy: -322.180365 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -68.362 flat angles C4'-P-C4' energy: -67.662 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -85.777 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -981.193847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.193847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.485332 (E_RNA) where: Base-Base interactions energy: -674.662 where: short stacking energy: -286.125 Base-Backbone interact. energy: -0.572 local terms energy: -307.251863 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -81.954 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -898.201407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.201407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.107142 (E_RNA) where: Base-Base interactions energy: -617.727 where: short stacking energy: -277.358 Base-Backbone interact. energy: -0.625 local terms energy: -280.754775 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -900.750387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.750387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.369978 (E_RNA) where: Base-Base interactions energy: -610.286 where: short stacking energy: -249.225 Base-Backbone interact. energy: 6.602 local terms energy: -299.685354 where: bonds (distance) C4'-P energy: -65.954 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -863.257311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.257311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.679004 (E_RNA) where: Base-Base interactions energy: -590.241 where: short stacking energy: -259.616 Base-Backbone interact. energy: -1.552 local terms energy: -274.885354 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -68.118 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1149.486136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.486136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.690016 (E_RNA) where: Base-Base interactions energy: -778.490 where: short stacking energy: -355.567 Base-Backbone interact. energy: -0.769 local terms energy: -370.431231 where: bonds (distance) C4'-P energy: -66.470 bonds (distance) P-C4' energy: -75.191 flat angles C4'-P-C4' energy: -72.282 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -108.643 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1111.966171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.966171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.222166 (E_RNA) where: Base-Base interactions energy: -788.184 where: short stacking energy: -352.446 Base-Backbone interact. energy: -0.197 local terms energy: -323.841658 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -72.839 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -99.565 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1075.633912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.633912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.041124 (E_RNA) where: Base-Base interactions energy: -719.720 where: short stacking energy: -343.405 Base-Backbone interact. energy: -0.760 local terms energy: -355.560448 where: bonds (distance) C4'-P energy: -59.409 bonds (distance) P-C4' energy: -66.697 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -54.678 tors. eta vs tors. theta energy: -103.181 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: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1062.042676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.042676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.799727 (E_RNA) where: Base-Base interactions energy: -715.554 where: short stacking energy: -331.681 Base-Backbone interact. energy: -0.240 local terms energy: -347.005133 where: bonds (distance) C4'-P energy: -67.075 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -59.739 tors. eta vs tors. theta energy: -97.312 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1006.836075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.836075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.588722 (E_RNA) where: Base-Base interactions energy: -691.606 where: short stacking energy: -302.040 Base-Backbone interact. energy: -2.456 local terms energy: -313.525834 where: bonds (distance) C4'-P energy: -59.733 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -72.522 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -88.684 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: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -998.560804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.560804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.058537 (E_RNA) where: Base-Base interactions energy: -678.999 where: short stacking energy: -298.344 Base-Backbone interact. energy: -0.880 local terms energy: -319.178773 where: bonds (distance) C4'-P energy: -62.777 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -52.323 tors. eta vs tors. theta energy: -79.224 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -971.610075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.610075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.030025 (E_RNA) where: Base-Base interactions energy: -670.310 where: short stacking energy: -294.134 Base-Backbone interact. energy: 3.937 local terms energy: -306.656604 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -65.284 flat angles C4'-P-C4' energy: -69.349 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -78.849 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -900.661096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.661096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.615182 (E_RNA) where: Base-Base interactions energy: -621.033 where: short stacking energy: -271.094 Base-Backbone interact. energy: -0.336 local terms energy: -281.245950 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -71.940 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -869.387935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.387935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.377192 (E_RNA) where: Base-Base interactions energy: -602.446 where: short stacking energy: -242.591 Base-Backbone interact. energy: -0.951 local terms energy: -268.979930 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -67.340 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -883.157013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.157013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.067485 (E_RNA) where: Base-Base interactions energy: -614.905 where: short stacking energy: -267.811 Base-Backbone interact. energy: 1.438 local terms energy: -270.600410 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -77.228 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1165.755451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.755451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.886019 (E_RNA) where: Base-Base interactions energy: -798.632 where: short stacking energy: -379.950 Base-Backbone interact. energy: -1.255 local terms energy: -365.999215 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -61.457 flat angles C4'-P-C4' energy: -84.433 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -106.256 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1129.284594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.284594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.519170 (E_RNA) where: Base-Base interactions energy: -771.697 where: short stacking energy: -361.743 Base-Backbone interact. energy: 1.455 local terms energy: -359.277083 where: bonds (distance) C4'-P energy: -65.379 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -72.724 flat angles P-C4'-P energy: -51.762 tors. eta vs tors. theta energy: -108.631 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1100.952931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.952931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.148741 (E_RNA) where: Base-Base interactions energy: -749.555 where: short stacking energy: -353.294 Base-Backbone interact. energy: -0.914 local terms energy: -350.679969 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -68.988 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -103.474 Dist. restrs. and SS energy: 0.196 (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: 442 Temperature: 1.050000 Total energy: -1053.038598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.038598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.774015 (E_RNA) where: Base-Base interactions energy: -723.876 where: short stacking energy: -330.966 Base-Backbone interact. energy: -0.295 local terms energy: -329.602682 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -70.362 flat angles P-C4'-P energy: -49.379 tors. eta vs tors. theta energy: -95.683 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1035.597245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.597245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.363353 (E_RNA) where: Base-Base interactions energy: -702.391 where: short stacking energy: -319.030 Base-Backbone interact. energy: -0.846 local terms energy: -333.126866 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -72.460 flat angles P-C4'-P energy: -52.992 tors. eta vs tors. theta energy: -89.041 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -977.891610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.891610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.262866 (E_RNA) where: Base-Base interactions energy: -679.302 where: short stacking energy: -295.202 Base-Backbone interact. energy: 0.192 local terms energy: -299.152568 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -66.715 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -83.415 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -916.695449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.695449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.972256 (E_RNA) where: Base-Base interactions energy: -614.170 where: short stacking energy: -281.765 Base-Backbone interact. energy: -0.231 local terms energy: -305.572078 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -73.723 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -941.785017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.785017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.794726 (E_RNA) where: Base-Base interactions energy: -629.468 where: short stacking energy: -284.822 Base-Backbone interact. energy: -0.201 local terms energy: -313.125943 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -91.771 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -942.152859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.152859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.935200 (E_RNA) where: Base-Base interactions energy: -655.528 where: short stacking energy: -304.304 Base-Backbone interact. energy: 1.211 local terms energy: -288.618410 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -59.801 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -85.242 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -857.343698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.343698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.479532 (E_RNA) where: Base-Base interactions energy: -609.404 where: short stacking energy: -260.150 Base-Backbone interact. energy: -1.225 local terms energy: -247.849907 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1166.439376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.439376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.754057 (E_RNA) where: Base-Base interactions energy: -806.776 where: short stacking energy: -384.477 Base-Backbone interact. energy: -0.646 local terms energy: -359.332075 where: bonds (distance) C4'-P energy: -70.366 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -105.836 Dist. restrs. and SS energy: 0.315 (S_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: 443 Temperature: 0.950000 Total energy: -1113.160164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.160164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.875424 (E_RNA) where: Base-Base interactions energy: -752.182 where: short stacking energy: -366.767 Base-Backbone interact. energy: -1.323 local terms energy: -360.370451 where: bonds (distance) C4'-P energy: -69.804 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -75.113 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -102.895 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1073.883596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.883596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.612914 (E_RNA) where: Base-Base interactions energy: -729.892 where: short stacking energy: -349.598 Base-Backbone interact. energy: -1.165 local terms energy: -343.556752 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -65.851 flat angles C4'-P-C4' energy: -76.985 flat angles P-C4'-P energy: -59.542 tors. eta vs tors. theta energy: -98.548 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1063.889159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.889159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.176104 (E_RNA) where: Base-Base interactions energy: -736.364 where: short stacking energy: -339.999 Base-Backbone interact. energy: -1.132 local terms energy: -326.680457 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -70.625 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -94.239 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1014.831836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.831836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.726327 (E_RNA) where: Base-Base interactions energy: -694.940 where: short stacking energy: -311.446 Base-Backbone interact. energy: -0.625 local terms energy: -320.160785 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -95.779 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1003.452259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.452259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.988015 (E_RNA) where: Base-Base interactions energy: -691.414 where: short stacking energy: -315.751 Base-Backbone interact. energy: -0.298 local terms energy: -312.275676 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -54.610 tors. eta vs tors. theta energy: -92.781 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -932.402996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.402996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.970084 (E_RNA) where: Base-Base interactions energy: -645.463 where: short stacking energy: -277.623 Base-Backbone interact. energy: 0.889 local terms energy: -291.395840 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -82.913 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: 443 Temperature: 1.250000 Total energy: -953.703403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.703403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.505883 (E_RNA) where: Base-Base interactions energy: -657.324 where: short stacking energy: -287.754 Base-Backbone interact. energy: 1.804 local terms energy: -298.985589 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -79.817 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -868.476287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.476287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.708808 (E_RNA) where: Base-Base interactions energy: -599.429 where: short stacking energy: -260.268 Base-Backbone interact. energy: -0.602 local terms energy: -271.677543 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -67.000 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: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -891.240000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.240000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.228800 (E_RNA) where: Base-Base interactions energy: -616.808 where: short stacking energy: -268.549 Base-Backbone interact. energy: -0.472 local terms energy: -274.948979 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -65.461 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -76.754 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1158.452497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.452497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.003093 (E_RNA) where: Base-Base interactions energy: -793.775 where: short stacking energy: -370.983 Base-Backbone interact. energy: -0.792 local terms energy: -364.435635 where: bonds (distance) C4'-P energy: -64.344 bonds (distance) P-C4' energy: -67.751 flat angles C4'-P-C4' energy: -77.594 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -108.898 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1119.639506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.639506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.958434 (E_RNA) where: Base-Base interactions energy: -760.542 where: short stacking energy: -349.960 Base-Backbone interact. energy: -0.431 local terms energy: -358.985438 where: bonds (distance) C4'-P energy: -61.051 bonds (distance) P-C4' energy: -70.610 flat angles C4'-P-C4' energy: -70.532 flat angles P-C4'-P energy: -51.670 tors. eta vs tors. theta energy: -105.122 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1093.634739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.634739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.003232 (E_RNA) where: Base-Base interactions energy: -746.569 where: short stacking energy: -361.364 Base-Backbone interact. energy: -0.165 local terms energy: -347.269367 where: bonds (distance) C4'-P energy: -63.345 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -67.604 flat angles P-C4'-P energy: -57.604 tors. eta vs tors. theta energy: -109.317 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1045.595996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.595996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.834411 (E_RNA) where: Base-Base interactions energy: -724.336 where: short stacking energy: -325.670 Base-Backbone interact. energy: -0.886 local terms energy: -320.611477 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -64.749 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -95.876 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1037.366890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.366890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.006218 (E_RNA) where: Base-Base interactions energy: -713.140 where: short stacking energy: -336.253 Base-Backbone interact. energy: -0.110 local terms energy: -324.756355 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -58.928 flat angles C4'-P-C4' energy: -66.908 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -102.093 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -965.475313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.475313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.560503 (E_RNA) where: Base-Base interactions energy: -657.215 where: short stacking energy: -297.681 Base-Backbone interact. energy: -1.361 local terms energy: -307.984044 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -62.763 flat angles P-C4'-P energy: -51.780 tors. eta vs tors. theta energy: -77.962 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -966.437255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.437255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.923948 (E_RNA) where: Base-Base interactions energy: -668.669 where: short stacking energy: -301.363 Base-Backbone interact. energy: -0.246 local terms energy: -298.009073 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -80.915 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -932.770822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.770822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.767392 (E_RNA) where: Base-Base interactions energy: -630.429 where: short stacking energy: -279.927 Base-Backbone interact. energy: 0.358 local terms energy: -304.696376 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -64.839 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -47.089 tors. eta vs tors. theta energy: -75.055 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -869.212842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.212842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.726509 (E_RNA) where: Base-Base interactions energy: -603.250 where: short stacking energy: -262.897 Base-Backbone interact. energy: -0.794 local terms energy: -266.682691 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -74.337 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -911.039929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.039929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.648846 (E_RNA) where: Base-Base interactions energy: -625.418 where: short stacking energy: -274.711 Base-Backbone interact. energy: 1.785 local terms energy: -288.016130 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -81.046 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1168.200173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.200173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.776449 (E_RNA) where: Base-Base interactions energy: -807.079 where: short stacking energy: -378.069 Base-Backbone interact. energy: -0.608 local terms energy: -361.089151 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -65.369 flat angles C4'-P-C4' energy: -74.085 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -104.698 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1123.971391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.971391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.635051 (E_RNA) where: Base-Base interactions energy: -774.403 where: short stacking energy: -358.705 Base-Backbone interact. energy: -0.698 local terms energy: -349.534418 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -100.491 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1086.667873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.667873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.164013 (E_RNA) where: Base-Base interactions energy: -748.517 where: short stacking energy: -368.253 Base-Backbone interact. energy: -0.383 local terms energy: -338.263958 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -103.370 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1051.566107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.566107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.225800 (E_RNA) where: Base-Base interactions energy: -713.963 where: short stacking energy: -323.700 Base-Backbone interact. energy: -0.259 local terms energy: -338.003985 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -65.826 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -52.226 tors. eta vs tors. theta energy: -95.162 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1041.100956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.100956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.714143 (E_RNA) where: Base-Base interactions energy: -708.092 where: short stacking energy: -344.095 Base-Backbone interact. energy: -0.250 local terms energy: -333.371337 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -63.528 flat angles C4'-P-C4' energy: -71.372 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -100.754 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -992.345664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.345664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.625931 (E_RNA) where: Base-Base interactions energy: -674.889 where: short stacking energy: -309.740 Base-Backbone interact. energy: 0.713 local terms energy: -318.449487 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -69.994 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -94.054 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -971.365517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.365517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.498234 (E_RNA) where: Base-Base interactions energy: -671.786 where: short stacking energy: -307.490 Base-Backbone interact. energy: -0.685 local terms energy: -300.027799 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -90.334 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -909.930508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.930508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.241674 (E_RNA) where: Base-Base interactions energy: -615.024 where: short stacking energy: -277.106 Base-Backbone interact. energy: 0.900 local terms energy: -297.117949 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -87.182 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -902.923319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.923319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.010897 (E_RNA) where: Base-Base interactions energy: -604.182 where: short stacking energy: -282.222 Base-Backbone interact. energy: -0.994 local terms energy: -300.834445 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -66.669 flat angles P-C4'-P energy: -48.831 tors. eta vs tors. theta energy: -80.015 Dist. restrs. and SS energy: 3.088 (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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -922.176558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.176558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.496544 (E_RNA) where: Base-Base interactions energy: -618.303 where: short stacking energy: -279.211 Base-Backbone interact. energy: -1.618 local terms energy: -303.574994 where: bonds (distance) C4'-P energy: -58.758 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -75.263 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -80.218 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1156.742161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.742161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.468984 (E_RNA) where: Base-Base interactions energy: -777.519 where: short stacking energy: -365.757 Base-Backbone interact. energy: -0.368 local terms energy: -379.582030 where: bonds (distance) C4'-P energy: -73.050 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -78.812 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -106.469 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1123.291667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.291667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.819492 (E_RNA) where: Base-Base interactions energy: -770.507 where: short stacking energy: -360.872 Base-Backbone interact. energy: -0.314 local terms energy: -352.998693 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -73.078 flat angles P-C4'-P energy: -54.216 tors. eta vs tors. theta energy: -100.571 Dist. restrs. and SS energy: 0.528 (S_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: -1065.231733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.231733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.659671 (E_RNA) where: Base-Base interactions energy: -730.772 where: short stacking energy: -337.562 Base-Backbone interact. energy: 0.155 local terms energy: -335.042783 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -88.727 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1083.768028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.768028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.384917 (E_RNA) where: Base-Base interactions energy: -739.208 where: short stacking energy: -352.887 Base-Backbone interact. energy: 0.051 local terms energy: -345.227628 where: bonds (distance) C4'-P energy: -61.646 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -74.542 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -102.747 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1022.469902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.469902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.810992 (E_RNA) where: Base-Base interactions energy: -704.149 where: short stacking energy: -321.704 Base-Backbone interact. energy: -1.382 local terms energy: -317.280685 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -65.380 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -88.684 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1009.578468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.578468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.147920 (E_RNA) where: Base-Base interactions energy: -689.480 where: short stacking energy: -309.837 Base-Backbone interact. energy: -0.604 local terms energy: -320.063500 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -66.308 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -50.486 tors. eta vs tors. theta energy: -83.714 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -990.840204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.840204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.430558 (E_RNA) where: Base-Base interactions energy: -702.845 where: short stacking energy: -302.166 Base-Backbone interact. energy: -0.490 local terms energy: -288.096246 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -86.462 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -938.056808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.056808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.488464 (E_RNA) where: Base-Base interactions energy: -661.616 where: short stacking energy: -275.811 Base-Backbone interact. energy: 0.872 local terms energy: -278.744688 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -83.286 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -903.003871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.003871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.778880 (E_RNA) where: Base-Base interactions energy: -631.691 where: short stacking energy: -280.798 Base-Backbone interact. energy: -0.089 local terms energy: -271.999190 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -84.379 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -871.734031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.734031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.111663 (E_RNA) where: Base-Base interactions energy: -593.000 where: short stacking energy: -262.685 Base-Backbone interact. energy: -1.519 local terms energy: -278.592343 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -76.425 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1150.783647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.783647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.080023 (E_RNA) where: Base-Base interactions energy: -792.062 where: short stacking energy: -372.788 Base-Backbone interact. energy: -0.438 local terms energy: -358.580274 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -72.065 flat angles P-C4'-P energy: -52.407 tors. eta vs tors. theta energy: -105.658 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1130.130494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.130494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.661274 (E_RNA) where: Base-Base interactions energy: -765.720 where: short stacking energy: -368.017 Base-Backbone interact. energy: -0.467 local terms energy: -364.473857 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -79.515 flat angles P-C4'-P energy: -50.505 tors. eta vs tors. theta energy: -103.807 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1086.170240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.170240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.596701 (E_RNA) where: Base-Base interactions energy: -745.649 where: short stacking energy: -331.533 Base-Backbone interact. energy: -0.784 local terms energy: -340.163276 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -98.461 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1055.276950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.276950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.920284 (E_RNA) where: Base-Base interactions energy: -709.363 where: short stacking energy: -330.057 Base-Backbone interact. energy: -1.731 local terms energy: -344.826574 where: bonds (distance) C4'-P energy: -61.925 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -74.889 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -98.860 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1023.390467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.390467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.117159 (E_RNA) where: Base-Base interactions energy: -698.408 where: short stacking energy: -335.699 Base-Backbone interact. energy: 0.164 local terms energy: -325.873415 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -70.567 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -101.842 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1003.767546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.767546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.415425 (E_RNA) where: Base-Base interactions energy: -692.994 where: short stacking energy: -304.739 Base-Backbone interact. energy: -1.000 local terms energy: -310.421237 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -45.069 tors. eta vs tors. theta energy: -88.922 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -974.202196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.202196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.839061 (E_RNA) where: Base-Base interactions energy: -674.870 where: short stacking energy: -307.391 Base-Backbone interact. energy: 0.015 local terms energy: -299.983747 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -73.259 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -927.616470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.616470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.576934 (E_RNA) where: Base-Base interactions energy: -640.989 where: short stacking energy: -285.206 Base-Backbone interact. energy: -1.409 local terms energy: -286.178722 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -88.213 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -873.630518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.630518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.841150 (E_RNA) where: Base-Base interactions energy: -594.967 where: short stacking energy: -264.829 Base-Backbone interact. energy: -1.090 local terms energy: -279.783836 where: bonds (distance) C4'-P energy: -63.146 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -63.223 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -68.068 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -876.671321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.671321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.848103 (E_RNA) where: Base-Base interactions energy: -595.630 where: short stacking energy: -252.237 Base-Backbone interact. energy: -0.985 local terms energy: -281.233120 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -62.529 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -74.320 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1141.783439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.783439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.147947 (E_RNA) where: Base-Base interactions energy: -784.067 where: short stacking energy: -354.480 Base-Backbone interact. energy: -0.775 local terms energy: -357.306478 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -75.916 flat angles P-C4'-P energy: -54.376 tors. eta vs tors. theta energy: -105.635 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1106.644526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.644526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.767342 (E_RNA) where: Base-Base interactions energy: -759.339 where: short stacking energy: -369.621 Base-Backbone interact. energy: -1.492 local terms energy: -346.936431 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -69.920 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -108.580 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1084.035483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.035483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.714877 (E_RNA) where: Base-Base interactions energy: -726.392 where: short stacking energy: -333.420 Base-Backbone interact. energy: -1.324 local terms energy: -356.998790 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -73.065 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -97.576 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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1060.692924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.692924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.210574 (E_RNA) where: Base-Base interactions energy: -728.528 where: short stacking energy: -325.274 Base-Backbone interact. energy: 1.054 local terms energy: -333.735975 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -72.152 flat angles P-C4'-P energy: -55.018 tors. eta vs tors. theta energy: -92.600 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1030.349662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.349662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.840075 (E_RNA) where: Base-Base interactions energy: -703.767 where: short stacking energy: -320.893 Base-Backbone interact. energy: -1.019 local terms energy: -326.054014 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -62.089 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -95.671 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -987.840845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.840845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.403303 (E_RNA) where: Base-Base interactions energy: -687.486 where: short stacking energy: -315.210 Base-Backbone interact. energy: -0.336 local terms energy: -300.581722 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -95.855 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -928.570102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.570102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.434506 (E_RNA) where: Base-Base interactions energy: -645.177 where: short stacking energy: -282.453 Base-Backbone interact. energy: -0.696 local terms energy: -284.561549 where: bonds (distance) C4'-P energy: -64.086 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -70.799 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -948.267966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.267966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.820312 (E_RNA) where: Base-Base interactions energy: -662.119 where: short stacking energy: -284.523 Base-Backbone interact. energy: -0.718 local terms energy: -285.982982 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -82.106 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -939.863719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.863719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.248592 (E_RNA) where: Base-Base interactions energy: -643.763 where: short stacking energy: -277.713 Base-Backbone interact. energy: -0.609 local terms energy: -298.876825 where: bonds (distance) C4'-P energy: -58.751 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -74.276 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -856.729704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.729704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.289193 (E_RNA) where: Base-Base interactions energy: -603.198 where: short stacking energy: -259.840 Base-Backbone interact. energy: 1.023 local terms energy: -259.113944 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -77.046 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: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1132.972181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.972181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.192932 (E_RNA) where: Base-Base interactions energy: -774.960 where: short stacking energy: -368.402 Base-Backbone interact. energy: -1.151 local terms energy: -357.081619 where: bonds (distance) C4'-P energy: -63.096 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -70.839 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -106.821 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1102.873682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.873682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.161914 (E_RNA) where: Base-Base interactions energy: -749.687 where: short stacking energy: -356.815 Base-Backbone interact. energy: -0.587 local terms energy: -352.887728 where: bonds (distance) C4'-P energy: -66.836 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -50.794 tors. eta vs tors. theta energy: -100.590 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1088.251010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.251010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.525144 (E_RNA) where: Base-Base interactions energy: -758.113 where: short stacking energy: -354.649 Base-Backbone interact. energy: -0.812 local terms energy: -329.600314 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -72.535 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -104.365 Dist. restrs. and SS energy: 0.274 (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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1055.995104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.995104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.197458 (E_RNA) where: Base-Base interactions energy: -743.556 where: short stacking energy: -334.353 Base-Backbone interact. energy: -0.579 local terms energy: -312.062697 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -89.924 Dist. restrs. and SS energy: 0.202 (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: 449 Temperature: 1.100000 Total energy: -1043.305098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.305098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.716227 (E_RNA) where: Base-Base interactions energy: -712.804 where: short stacking energy: -331.006 Base-Backbone interact. energy: -0.803 local terms energy: -330.108926 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -72.952 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -95.193 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -998.976179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.976179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.820266 (E_RNA) where: Base-Base interactions energy: -676.303 where: short stacking energy: -316.656 Base-Backbone interact. energy: -0.283 local terms energy: -323.234618 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -56.903 tors. eta vs tors. theta energy: -94.662 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -926.113417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.113417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.251926 (E_RNA) where: Base-Base interactions energy: -646.950 where: short stacking energy: -275.597 Base-Backbone interact. energy: -1.279 local terms energy: -278.023131 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -64.369 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -930.983374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.983374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.202532 (E_RNA) where: Base-Base interactions energy: -646.014 where: short stacking energy: -277.879 Base-Backbone interact. energy: -0.532 local terms energy: -285.656062 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -45.515 tors. eta vs tors. theta energy: -75.532 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -892.964197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.964197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.562008 (E_RNA) where: Base-Base interactions energy: -621.476 where: short stacking energy: -267.467 Base-Backbone interact. energy: -0.439 local terms energy: -271.646794 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -47.533 tors. eta vs tors. theta energy: -79.714 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -823.490454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.490454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.206608 (E_RNA) where: Base-Base interactions energy: -576.271 where: short stacking energy: -243.336 Base-Backbone interact. energy: -0.177 local terms energy: -248.758652 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -61.847 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -56.739 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1127.475449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.475449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.731512 (E_RNA) where: Base-Base interactions energy: -779.271 where: short stacking energy: -368.774 Base-Backbone interact. energy: 0.576 local terms energy: -349.036331 where: bonds (distance) C4'-P energy: -63.359 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -73.796 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -99.255 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1127.434019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.434019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.886664 (E_RNA) where: Base-Base interactions energy: -772.436 where: short stacking energy: -370.676 Base-Backbone interact. energy: -0.678 local terms energy: -354.773283 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -72.630 flat angles P-C4'-P energy: -50.622 tors. eta vs tors. theta energy: -109.050 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1075.453568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.453568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.014296 (E_RNA) where: Base-Base interactions energy: -721.797 where: short stacking energy: -352.056 Base-Backbone interact. energy: -0.335 local terms energy: -353.882468 where: bonds (distance) C4'-P energy: -63.654 bonds (distance) P-C4' energy: -65.529 flat angles C4'-P-C4' energy: -68.655 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -103.687 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1080.294250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.294250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.893757 (E_RNA) where: Base-Base interactions energy: -743.636 where: short stacking energy: -345.565 Base-Backbone interact. energy: -0.301 local terms energy: -336.956740 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -69.007 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -98.290 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1043.947629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.947629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.281381 (E_RNA) where: Base-Base interactions energy: -697.874 where: short stacking energy: -331.151 Base-Backbone interact. energy: 0.845 local terms energy: -347.251912 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -73.526 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -99.319 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1021.687693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.687693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.296278 (E_RNA) where: Base-Base interactions energy: -699.863 where: short stacking energy: -321.954 Base-Backbone interact. energy: -0.721 local terms energy: -321.712572 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -59.886 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -96.257 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -942.457897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.457897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.515456 (E_RNA) where: Base-Base interactions energy: -631.108 where: short stacking energy: -281.504 Base-Backbone interact. energy: 1.745 local terms energy: -314.152546 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -87.242 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: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -929.639749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.639749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.199804 (E_RNA) where: Base-Base interactions energy: -634.563 where: short stacking energy: -277.502 Base-Backbone interact. energy: -1.119 local terms energy: -294.517172 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -82.334 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -870.571504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.571504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.528339 (E_RNA) where: Base-Base interactions energy: -586.804 where: short stacking energy: -264.496 Base-Backbone interact. energy: -0.519 local terms energy: -284.204671 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -881.540644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.540644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.116248 (E_RNA) where: Base-Base interactions energy: -602.662 where: short stacking energy: -270.002 Base-Backbone interact. energy: -1.333 local terms energy: -279.121130 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -76.073 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1117.338735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.338735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.777214 (E_RNA) where: Base-Base interactions energy: -758.903 where: short stacking energy: -357.780 Base-Backbone interact. energy: -2.089 local terms energy: -356.785075 where: bonds (distance) C4'-P energy: -59.364 bonds (distance) P-C4' energy: -73.612 flat angles C4'-P-C4' energy: -72.516 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -99.394 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1095.805142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.805142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.267046 (E_RNA) where: Base-Base interactions energy: -740.708 where: short stacking energy: -343.430 Base-Backbone interact. energy: -0.923 local terms energy: -355.635607 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -73.429 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -58.295 tors. eta vs tors. theta energy: -99.253 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1105.671276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.671276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.088482 (E_RNA) where: Base-Base interactions energy: -760.192 where: short stacking energy: -353.575 Base-Backbone interact. energy: -0.564 local terms energy: -345.332134 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -69.282 flat angles C4'-P-C4' energy: -73.104 flat angles P-C4'-P energy: -48.967 tors. eta vs tors. theta energy: -102.384 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1084.423716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.423716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.853619 (E_RNA) where: Base-Base interactions energy: -740.127 where: short stacking energy: -343.077 Base-Backbone interact. energy: -0.435 local terms energy: -344.291963 where: bonds (distance) C4'-P energy: -58.609 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -73.717 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -99.279 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1000.296472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.296472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.402483 (E_RNA) where: Base-Base interactions energy: -678.833 where: short stacking energy: -316.230 Base-Backbone interact. energy: 1.310 local terms energy: -323.879183 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -66.506 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -93.622 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -999.875735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.875735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.631384 (E_RNA) where: Base-Base interactions energy: -692.976 where: short stacking energy: -320.059 Base-Backbone interact. energy: 0.625 local terms energy: -308.280183 where: bonds (distance) C4'-P energy: -62.199 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -87.362 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -969.259406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.259406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.680286 (E_RNA) where: Base-Base interactions energy: -660.680 where: short stacking energy: -283.412 Base-Backbone interact. energy: -2.426 local terms energy: -306.574344 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -60.392 flat angles C4'-P-C4' energy: -74.038 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -78.862 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -966.895402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.895402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.750514 (E_RNA) where: Base-Base interactions energy: -660.016 where: short stacking energy: -318.204 Base-Backbone interact. energy: -0.342 local terms energy: -307.392230 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -68.741 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -96.626 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -846.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.226367 (E_RNA) where: Base-Base interactions energy: -579.989 where: short stacking energy: -245.456 Base-Backbone interact. energy: -1.452 local terms energy: -265.785269 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -827.512081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.512081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.299841 (E_RNA) where: Base-Base interactions energy: -573.675 where: short stacking energy: -254.231 Base-Backbone interact. energy: -1.290 local terms energy: -258.334616 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -71.291 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -64.235 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: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1145.088168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.088168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.797306 (E_RNA) where: Base-Base interactions energy: -779.398 where: short stacking energy: -364.869 Base-Backbone interact. energy: -1.019 local terms energy: -365.380754 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -66.898 flat angles C4'-P-C4' energy: -77.880 flat angles P-C4'-P energy: -55.473 tors. eta vs tors. theta energy: -106.504 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1094.767542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.767542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.129716 (E_RNA) where: Base-Base interactions energy: -747.913 where: short stacking energy: -353.226 Base-Backbone interact. energy: -0.889 local terms energy: -346.327601 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -60.627 tors. eta vs tors. theta energy: -105.628 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1101.895865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.895865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.164660 (E_RNA) where: Base-Base interactions energy: -745.428 where: short stacking energy: -352.530 Base-Backbone interact. energy: -0.310 local terms energy: -356.426115 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -67.622 flat angles C4'-P-C4' energy: -71.444 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -104.983 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1066.555226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.555226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.175720 (E_RNA) where: Base-Base interactions energy: -739.738 where: short stacking energy: -357.112 Base-Backbone interact. energy: -0.368 local terms energy: -327.069705 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -69.491 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -105.392 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1030.241285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.241285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.557763 (E_RNA) where: Base-Base interactions energy: -703.883 where: short stacking energy: -311.475 Base-Backbone interact. energy: -0.194 local terms energy: -326.480450 where: bonds (distance) C4'-P energy: -57.612 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -73.158 flat angles P-C4'-P energy: -49.773 tors. eta vs tors. theta energy: -91.262 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -984.955525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.955525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.402027 (E_RNA) where: Base-Base interactions energy: -663.741 where: short stacking energy: -301.341 Base-Backbone interact. energy: -0.861 local terms energy: -320.800388 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -67.571 flat angles C4'-P-C4' energy: -68.346 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -86.496 Dist. restrs. and SS energy: 0.447 (S_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: 452 Temperature: 1.200000 Total energy: -1005.130632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.130632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.183309 (E_RNA) where: Base-Base interactions energy: -686.192 where: short stacking energy: -317.082 Base-Backbone interact. energy: -0.406 local terms energy: -319.585522 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -66.729 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -91.820 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -898.311951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.311951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.814175 (E_RNA) where: Base-Base interactions energy: -618.951 where: short stacking energy: -277.328 Base-Backbone interact. energy: -0.245 local terms energy: -280.618872 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -79.070 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -872.392569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.392569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.726655 (E_RNA) where: Base-Base interactions energy: -592.689 where: short stacking energy: -261.163 Base-Backbone interact. energy: -1.375 local terms energy: -280.663420 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -75.471 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -873.772876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.772876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.745441 (E_RNA) where: Base-Base interactions energy: -607.191 where: short stacking energy: -265.646 Base-Backbone interact. energy: -0.338 local terms energy: -267.215892 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -69.391 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1129.212587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.212587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.337991 (E_RNA) where: Base-Base interactions energy: -765.875 where: short stacking energy: -365.673 Base-Backbone interact. energy: -0.423 local terms energy: -363.040567 where: bonds (distance) C4'-P energy: -63.743 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -78.525 flat angles P-C4'-P energy: -52.482 tors. eta vs tors. theta energy: -101.546 Dist. restrs. and SS energy: 0.125 (S_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: -1132.689771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.689771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.980370 (E_RNA) where: Base-Base interactions energy: -774.943 where: short stacking energy: -372.625 Base-Backbone interact. energy: -1.174 local terms energy: -356.862903 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -66.619 flat angles C4'-P-C4' energy: -76.373 flat angles P-C4'-P energy: -50.529 tors. eta vs tors. theta energy: -104.558 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1070.436487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.436487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.033145 (E_RNA) where: Base-Base interactions energy: -722.586 where: short stacking energy: -344.424 Base-Backbone interact. energy: 1.195 local terms energy: -349.642006 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -61.212 flat angles C4'-P-C4' energy: -73.779 flat angles P-C4'-P energy: -50.832 tors. eta vs tors. theta energy: -104.996 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1046.191244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.191244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.627214 (E_RNA) where: Base-Base interactions energy: -706.176 where: short stacking energy: -323.199 Base-Backbone interact. energy: -0.323 local terms energy: -340.127762 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -76.612 flat angles P-C4'-P energy: -51.343 tors. eta vs tors. theta energy: -89.338 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1050.533260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.533260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.318040 (E_RNA) where: Base-Base interactions energy: -728.643 where: short stacking energy: -334.578 Base-Backbone interact. energy: -0.470 local terms energy: -322.205511 where: bonds (distance) C4'-P energy: -65.110 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -98.499 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1016.471441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.471441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.668505 (E_RNA) where: Base-Base interactions energy: -696.041 where: short stacking energy: -324.647 Base-Backbone interact. energy: 0.850 local terms energy: -322.476633 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -78.763 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -97.743 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -949.438582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.438582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.251378 (E_RNA) where: Base-Base interactions energy: -656.184 where: short stacking energy: -286.805 Base-Backbone interact. energy: -0.452 local terms energy: -293.615812 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -82.454 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -960.875097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.875097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.252420 (E_RNA) where: Base-Base interactions energy: -676.324 where: short stacking energy: -308.437 Base-Backbone interact. energy: -0.210 local terms energy: -285.717893 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -46.883 tors. eta vs tors. theta energy: -85.061 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -864.196998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.196998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.575024 (E_RNA) where: Base-Base interactions energy: -598.933 where: short stacking energy: -255.280 Base-Backbone interact. energy: 0.257 local terms energy: -266.898990 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -73.013 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -837.029291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.029291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.097875 (E_RNA) where: Base-Base interactions energy: -577.461 where: short stacking energy: -247.227 Base-Backbone interact. energy: -1.004 local terms energy: -259.632627 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -50.252 tors. eta vs tors. theta energy: -68.181 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: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1133.684079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.684079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.045057 (E_RNA) where: Base-Base interactions energy: -772.244 where: short stacking energy: -364.683 Base-Backbone interact. energy: -0.833 local terms energy: -360.968388 where: bonds (distance) C4'-P energy: -67.233 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -52.941 tors. eta vs tors. theta energy: -106.441 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1141.463526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.463526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.123347 (E_RNA) where: Base-Base interactions energy: -779.754 where: short stacking energy: -367.755 Base-Backbone interact. energy: -0.748 local terms energy: -361.620866 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -76.961 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -106.551 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1058.596703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.596703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.802651 (E_RNA) where: Base-Base interactions energy: -735.135 where: short stacking energy: -345.551 Base-Backbone interact. energy: -0.220 local terms energy: -323.447361 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -99.895 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1068.185392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.185392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.703559 (E_RNA) where: Base-Base interactions energy: -727.471 where: short stacking energy: -336.098 Base-Backbone interact. energy: -0.578 local terms energy: -340.655428 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -76.857 flat angles P-C4'-P energy: -52.064 tors. eta vs tors. theta energy: -92.621 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1041.029908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.029908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.727047 (E_RNA) where: Base-Base interactions energy: -722.145 where: short stacking energy: -344.190 Base-Backbone interact. energy: -0.679 local terms energy: -318.903465 where: bonds (distance) C4'-P energy: -61.897 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -68.336 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -99.853 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1001.575032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.575032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.515345 (E_RNA) where: Base-Base interactions energy: -681.588 where: short stacking energy: -311.272 Base-Backbone interact. energy: -0.953 local terms energy: -319.974466 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -67.971 flat angles P-C4'-P energy: -58.056 tors. eta vs tors. theta energy: -94.795 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1006.847583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.847583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.669472 (E_RNA) where: Base-Base interactions energy: -689.630 where: short stacking energy: -318.165 Base-Backbone interact. energy: 1.311 local terms energy: -319.350517 where: bonds (distance) C4'-P energy: -58.368 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -68.852 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -94.106 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -932.062349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.062349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.671153 (E_RNA) where: Base-Base interactions energy: -647.157 where: short stacking energy: -285.577 Base-Backbone interact. energy: -0.478 local terms energy: -287.035829 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -75.743 Dist. restrs. and SS energy: 2.609 (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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -869.181953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.181953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.168956 (E_RNA) where: Base-Base interactions energy: -600.792 where: short stacking energy: -251.551 Base-Backbone interact. energy: 0.402 local terms energy: -271.778271 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -60.202 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -849.322309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.322309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.333587 (E_RNA) where: Base-Base interactions energy: -580.941 where: short stacking energy: -251.746 Base-Backbone interact. energy: 0.824 local terms energy: -272.216651 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -62.437 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -73.997 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: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1150.950605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.950605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.207385 (E_RNA) where: Base-Base interactions energy: -784.517 where: short stacking energy: -373.414 Base-Backbone interact. energy: -0.947 local terms energy: -365.743136 where: bonds (distance) C4'-P energy: -67.018 bonds (distance) P-C4' energy: -57.485 flat angles C4'-P-C4' energy: -75.311 flat angles P-C4'-P energy: -59.256 tors. eta vs tors. theta energy: -106.673 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1105.231680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.231680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.547108 (E_RNA) where: Base-Base interactions energy: -724.988 where: short stacking energy: -343.961 Base-Backbone interact. energy: -0.305 local terms energy: -380.254294 where: bonds (distance) C4'-P energy: -73.030 bonds (distance) P-C4' energy: -71.412 flat angles C4'-P-C4' energy: -76.411 flat angles P-C4'-P energy: -57.659 tors. eta vs tors. theta energy: -101.742 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1089.743238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.743238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.021301 (E_RNA) where: Base-Base interactions energy: -755.846 where: short stacking energy: -358.914 Base-Backbone interact. energy: 0.172 local terms energy: -334.347670 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -69.845 flat angles P-C4'-P energy: -47.056 tors. eta vs tors. theta energy: -103.395 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1071.456060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.456060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.262443 (E_RNA) where: Base-Base interactions energy: -734.136 where: short stacking energy: -339.212 Base-Backbone interact. energy: -0.144 local terms energy: -338.982399 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -68.997 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -100.492 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1039.891856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.891856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.485828 (E_RNA) where: Base-Base interactions energy: -723.319 where: short stacking energy: -326.653 Base-Backbone interact. energy: -1.167 local terms energy: -315.999961 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -89.775 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1014.795495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.795495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.363666 (E_RNA) where: Base-Base interactions energy: -698.249 where: short stacking energy: -315.928 Base-Backbone interact. energy: -0.595 local terms energy: -316.519433 where: bonds (distance) C4'-P energy: -53.943 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -71.456 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -90.333 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -941.375188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.375188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.779283 (E_RNA) where: Base-Base interactions energy: -641.495 where: short stacking energy: -291.393 Base-Backbone interact. energy: -0.494 local terms energy: -299.790060 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -59.925 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -87.764 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -938.625464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.625464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.280792 (E_RNA) where: Base-Base interactions energy: -648.381 where: short stacking energy: -287.256 Base-Backbone interact. energy: -1.365 local terms energy: -289.535082 where: bonds (distance) C4'-P energy: -65.615 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -77.892 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -882.470996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.470996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.391706 (E_RNA) where: Base-Base interactions energy: -605.442 where: short stacking energy: -256.953 Base-Backbone interact. energy: -1.192 local terms energy: -276.757640 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -64.010 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -75.941 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -803.158605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.158605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.209964 (E_RNA) where: Base-Base interactions energy: -577.949 where: short stacking energy: -229.201 Base-Backbone interact. energy: 2.209 local terms energy: -229.469949 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -46.944 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1161.714700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.714700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.178889 (E_RNA) where: Base-Base interactions energy: -784.173 where: short stacking energy: -381.694 Base-Backbone interact. energy: -0.718 local terms energy: -377.287447 where: bonds (distance) C4'-P energy: -72.764 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -76.271 flat angles P-C4'-P energy: -58.793 tors. eta vs tors. theta energy: -109.393 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1107.209602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.209602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.893831 (E_RNA) where: Base-Base interactions energy: -758.849 where: short stacking energy: -366.856 Base-Backbone interact. energy: -0.394 local terms energy: -348.650410 where: bonds (distance) C4'-P energy: -64.516 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -79.919 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -105.581 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1082.481424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.481424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.673543 (E_RNA) where: Base-Base interactions energy: -737.837 where: short stacking energy: -348.116 Base-Backbone interact. energy: -1.165 local terms energy: -343.671009 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -103.793 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1090.180161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.180161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.524820 (E_RNA) where: Base-Base interactions energy: -748.054 where: short stacking energy: -350.783 Base-Backbone interact. energy: -0.277 local terms energy: -342.193735 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -70.602 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -104.569 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1032.858809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.858809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.519520 (E_RNA) where: Base-Base interactions energy: -713.570 where: short stacking energy: -324.152 Base-Backbone interact. energy: 0.870 local terms energy: -320.820139 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -69.958 flat angles P-C4'-P energy: -58.800 tors. eta vs tors. theta energy: -92.374 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1013.887974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.887974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.294919 (E_RNA) where: Base-Base interactions energy: -675.537 where: short stacking energy: -307.852 Base-Backbone interact. energy: -0.268 local terms energy: -338.489634 where: bonds (distance) C4'-P energy: -69.330 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -72.936 flat angles P-C4'-P energy: -53.830 tors. eta vs tors. theta energy: -95.768 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -951.128720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.128720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.650193 (E_RNA) where: Base-Base interactions energy: -639.822 where: short stacking energy: -290.371 Base-Backbone interact. energy: 0.867 local terms energy: -313.694500 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -69.083 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -927.591366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.591366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.446395 (E_RNA) where: Base-Base interactions energy: -648.138 where: short stacking energy: -277.379 Base-Backbone interact. energy: 1.967 local terms energy: -283.275628 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -860.755787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.755787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.486972 (E_RNA) where: Base-Base interactions energy: -613.009 where: short stacking energy: -265.446 Base-Backbone interact. energy: 0.220 local terms energy: -251.697599 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -792.890751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.890751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.877006 (E_RNA) where: Base-Base interactions energy: -559.182 where: short stacking energy: -228.274 Base-Backbone interact. energy: 2.874 local terms energy: -238.568675 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1163.293976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.293976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.369661 (E_RNA) where: Base-Base interactions energy: -788.358 where: short stacking energy: -377.403 Base-Backbone interact. energy: -0.125 local terms energy: -375.886426 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -65.754 flat angles C4'-P-C4' energy: -77.147 flat angles P-C4'-P energy: -55.337 tors. eta vs tors. theta energy: -111.777 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1111.212392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.212392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.665049 (E_RNA) where: Base-Base interactions energy: -748.136 where: short stacking energy: -355.069 Base-Backbone interact. energy: -0.787 local terms energy: -362.741605 where: bonds (distance) C4'-P energy: -72.044 bonds (distance) P-C4' energy: -71.094 flat angles C4'-P-C4' energy: -70.092 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -105.668 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1071.036854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.036854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.254770 (E_RNA) where: Base-Base interactions energy: -718.772 where: short stacking energy: -336.972 Base-Backbone interact. energy: -1.237 local terms energy: -351.244821 where: bonds (distance) C4'-P energy: -70.565 bonds (distance) P-C4' energy: -63.553 flat angles C4'-P-C4' energy: -71.814 flat angles P-C4'-P energy: -49.129 tors. eta vs tors. theta energy: -96.184 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1050.810536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.810536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.624854 (E_RNA) where: Base-Base interactions energy: -730.994 where: short stacking energy: -336.649 Base-Backbone interact. energy: -0.578 local terms energy: -320.053118 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -72.049 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -97.746 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1040.867595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.867595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.625914 (E_RNA) where: Base-Base interactions energy: -714.495 where: short stacking energy: -330.839 Base-Backbone interact. energy: -0.470 local terms energy: -326.660102 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -93.393 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -985.367899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.367899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.252167 (E_RNA) where: Base-Base interactions energy: -685.319 where: short stacking energy: -297.040 Base-Backbone interact. energy: 0.072 local terms energy: -301.004860 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -68.003 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -80.485 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -938.679768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.679768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.124779 (E_RNA) where: Base-Base interactions energy: -662.379 where: short stacking energy: -294.356 Base-Backbone interact. energy: -0.394 local terms energy: -277.352101 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -73.902 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -925.231137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.231137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.151682 (E_RNA) where: Base-Base interactions energy: -650.372 where: short stacking energy: -286.315 Base-Backbone interact. energy: -0.383 local terms energy: -275.397070 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -63.131 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -82.179 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -882.551631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.551631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.554712 (E_RNA) where: Base-Base interactions energy: -593.016 where: short stacking energy: -256.964 Base-Backbone interact. energy: -1.138 local terms energy: -289.401128 where: bonds (distance) C4'-P energy: -60.207 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -65.608 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -69.281 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -812.473781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.473781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.215393 (E_RNA) where: Base-Base interactions energy: -580.584 where: short stacking energy: -247.243 Base-Backbone interact. energy: 0.028 local terms energy: -234.659636 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1157.167216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.167216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.875762 (E_RNA) where: Base-Base interactions energy: -782.862 where: short stacking energy: -389.596 Base-Backbone interact. energy: -0.205 local terms energy: -374.809559 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -64.553 flat angles C4'-P-C4' energy: -78.116 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -117.483 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1102.605739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.605739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.985401 (E_RNA) where: Base-Base interactions energy: -746.619 where: short stacking energy: -337.216 Base-Backbone interact. energy: 0.510 local terms energy: -356.876036 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -74.955 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -99.341 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1078.461013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.461013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.632283 (E_RNA) where: Base-Base interactions energy: -729.215 where: short stacking energy: -330.233 Base-Backbone interact. energy: -1.136 local terms energy: -349.281377 where: bonds (distance) C4'-P energy: -62.435 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -54.342 tors. eta vs tors. theta energy: -100.371 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1033.092057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.092057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.007410 (E_RNA) where: Base-Base interactions energy: -694.813 where: short stacking energy: -319.869 Base-Backbone interact. energy: -0.344 local terms energy: -338.850723 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -94.373 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1025.800300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.800300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.131949 (E_RNA) where: Base-Base interactions energy: -710.572 where: short stacking energy: -331.613 Base-Backbone interact. energy: -0.220 local terms energy: -315.340067 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -104.936 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1022.592211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.592211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.096119 (E_RNA) where: Base-Base interactions energy: -720.470 where: short stacking energy: -328.670 Base-Backbone interact. energy: -1.117 local terms energy: -301.509214 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -89.830 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -899.698720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.698720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.445455 (E_RNA) where: Base-Base interactions energy: -612.168 where: short stacking energy: -255.846 Base-Backbone interact. energy: -1.355 local terms energy: -286.922391 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -64.098 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -885.378142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.378142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.244334 (E_RNA) where: Base-Base interactions energy: -615.500 where: short stacking energy: -280.451 Base-Backbone interact. energy: -1.156 local terms energy: -271.587486 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -72.591 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: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -897.560314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.560314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.259995 (E_RNA) where: Base-Base interactions energy: -628.601 where: short stacking energy: -274.613 Base-Backbone interact. energy: -0.402 local terms energy: -269.257205 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -64.590 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -66.197 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -838.315546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.315546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.794077 (E_RNA) where: Base-Base interactions energy: -577.590 where: short stacking energy: -252.809 Base-Backbone interact. energy: 1.806 local terms energy: -266.010237 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -68.422 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: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1142.774065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.774065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.328250 (E_RNA) where: Base-Base interactions energy: -782.358 where: short stacking energy: -364.656 Base-Backbone interact. energy: -1.206 local terms energy: -359.764110 where: bonds (distance) C4'-P energy: -60.911 bonds (distance) P-C4' energy: -65.169 flat angles C4'-P-C4' energy: -81.516 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -101.976 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1100.878561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.878561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.064087 (E_RNA) where: Base-Base interactions energy: -756.989 where: short stacking energy: -342.716 Base-Backbone interact. energy: -0.378 local terms energy: -343.696563 where: bonds (distance) C4'-P energy: -61.352 bonds (distance) P-C4' energy: -63.122 flat angles C4'-P-C4' energy: -73.802 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -95.801 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1101.994488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.994488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.612493 (E_RNA) where: Base-Base interactions energy: -754.067 where: short stacking energy: -367.723 Base-Backbone interact. energy: -1.319 local terms energy: -347.226264 where: bonds (distance) C4'-P energy: -56.540 bonds (distance) P-C4' energy: -61.779 flat angles C4'-P-C4' energy: -67.403 flat angles P-C4'-P energy: -50.905 tors. eta vs tors. theta energy: -110.599 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1036.311368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.311368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.989496 (E_RNA) where: Base-Base interactions energy: -706.456 where: short stacking energy: -314.091 Base-Backbone interact. energy: -1.651 local terms energy: -328.882812 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -60.551 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -91.418 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1035.096443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.096443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.114805 (E_RNA) where: Base-Base interactions energy: -716.803 where: short stacking energy: -315.129 Base-Backbone interact. energy: 2.440 local terms energy: -321.751610 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -56.373 flat angles C4'-P-C4' energy: -72.088 flat angles P-C4'-P energy: -53.252 tors. eta vs tors. theta energy: -91.720 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1013.172436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.172436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.851601 (E_RNA) where: Base-Base interactions energy: -696.846 where: short stacking energy: -324.487 Base-Backbone interact. energy: -0.798 local terms energy: -316.207221 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -94.089 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -965.034170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.034170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.381926 (E_RNA) where: Base-Base interactions energy: -663.820 where: short stacking energy: -305.897 Base-Backbone interact. energy: -0.616 local terms energy: -301.945198 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -89.244 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -946.848236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.848236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.996604 (E_RNA) where: Base-Base interactions energy: -640.391 where: short stacking energy: -280.273 Base-Backbone interact. energy: -1.789 local terms energy: -308.816488 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -68.459 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -82.563 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -904.012557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.012557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.584485 (E_RNA) where: Base-Base interactions energy: -628.139 where: short stacking energy: -272.413 Base-Backbone interact. energy: -2.007 local terms energy: -274.438521 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -828.754574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.754574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.454855 (E_RNA) where: Base-Base interactions energy: -579.858 where: short stacking energy: -260.339 Base-Backbone interact. energy: -0.977 local terms energy: -249.619852 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -67.793 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1149.467249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.467249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.096874 (E_RNA) where: Base-Base interactions energy: -775.069 where: short stacking energy: -371.081 Base-Backbone interact. energy: -0.881 local terms energy: -374.146881 where: bonds (distance) C4'-P energy: -69.467 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -71.792 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -107.864 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1094.850664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.850664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.151036 (E_RNA) where: Base-Base interactions energy: -746.941 where: short stacking energy: -341.000 Base-Backbone interact. energy: -0.350 local terms energy: -347.860656 where: bonds (distance) C4'-P energy: -70.193 bonds (distance) P-C4' energy: -68.704 flat angles C4'-P-C4' energy: -67.115 flat angles P-C4'-P energy: -54.283 tors. eta vs tors. theta energy: -87.566 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1100.324947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.324947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.471058 (E_RNA) where: Base-Base interactions energy: -757.268 where: short stacking energy: -355.606 Base-Backbone interact. energy: -0.530 local terms energy: -342.672512 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -76.161 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -102.021 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1052.631707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.631707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.133849 (E_RNA) where: Base-Base interactions energy: -725.670 where: short stacking energy: -335.564 Base-Backbone interact. energy: -0.512 local terms energy: -328.951447 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -71.975 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -99.929 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1028.137290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.137290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.412850 (E_RNA) where: Base-Base interactions energy: -702.836 where: short stacking energy: -332.249 Base-Backbone interact. energy: 0.366 local terms energy: -325.943259 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -67.715 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -96.005 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1032.091513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.091513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.986323 (E_RNA) where: Base-Base interactions energy: -715.508 where: short stacking energy: -309.742 Base-Backbone interact. energy: -1.893 local terms energy: -315.584716 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -67.264 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -90.905 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -916.833617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.833617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.235916 (E_RNA) where: Base-Base interactions energy: -626.861 where: short stacking energy: -272.016 Base-Backbone interact. energy: -0.404 local terms energy: -289.970857 where: bonds (distance) C4'-P energy: -60.162 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -69.172 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -914.076032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.076032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.633059 (E_RNA) where: Base-Base interactions energy: -634.032 where: short stacking energy: -279.808 Base-Backbone interact. energy: -0.174 local terms energy: -282.426392 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -67.886 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -82.002 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: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -832.802069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.802069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.016959 (E_RNA) where: Base-Base interactions energy: -591.424 where: short stacking energy: -243.526 Base-Backbone interact. energy: -0.371 local terms energy: -243.221466 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -817.992645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.992645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.589988 (E_RNA) where: Base-Base interactions energy: -563.385 where: short stacking energy: -245.137 Base-Backbone interact. energy: -0.372 local terms energy: -257.832514 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -72.992 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1140.364162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.364162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.745788 (E_RNA) where: Base-Base interactions energy: -781.868 where: short stacking energy: -372.732 Base-Backbone interact. energy: -0.627 local terms energy: -358.250823 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -75.470 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -107.297 Dist. restrs. and SS energy: 0.382 (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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1102.700871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.700871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.349985 (E_RNA) where: Base-Base interactions energy: -760.796 where: short stacking energy: -343.264 Base-Backbone interact. energy: -0.254 local terms energy: -342.300057 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -63.946 flat angles C4'-P-C4' energy: -77.189 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -90.936 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1087.049137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.049137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.720368 (E_RNA) where: Base-Base interactions energy: -736.280 where: short stacking energy: -345.717 Base-Backbone interact. energy: -1.279 local terms energy: -350.162008 where: bonds (distance) C4'-P energy: -61.177 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -72.867 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -100.393 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1041.889578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.889578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.102354 (E_RNA) where: Base-Base interactions energy: -711.809 where: short stacking energy: -327.285 Base-Backbone interact. energy: -0.710 local terms energy: -329.583404 where: bonds (distance) C4'-P energy: -63.512 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -69.763 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -93.172 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1024.429302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.429302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.640920 (E_RNA) where: Base-Base interactions energy: -706.465 where: short stacking energy: -336.560 Base-Backbone interact. energy: -0.343 local terms energy: -318.832900 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -73.902 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -92.066 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1006.636743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.636743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.096290 (E_RNA) where: Base-Base interactions energy: -699.553 where: short stacking energy: -313.509 Base-Backbone interact. energy: -0.694 local terms energy: -306.848488 where: bonds (distance) C4'-P energy: -63.555 bonds (distance) P-C4' energy: -57.731 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -45.755 tors. eta vs tors. theta energy: -81.653 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -909.714343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.714343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.256153 (E_RNA) where: Base-Base interactions energy: -629.181 where: short stacking energy: -289.200 Base-Backbone interact. energy: -0.199 local terms energy: -280.876388 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -77.893 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -934.674256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.674256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.433289 (E_RNA) where: Base-Base interactions energy: -645.662 where: short stacking energy: -270.872 Base-Backbone interact. energy: -0.377 local terms energy: -289.394818 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -68.758 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -852.122608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.122608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.051794 (E_RNA) where: Base-Base interactions energy: -603.214 where: short stacking energy: -254.621 Base-Backbone interact. energy: 0.373 local terms energy: -250.210869 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -57.273 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -879.276524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.276524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.488244 (E_RNA) where: Base-Base interactions energy: -632.462 where: short stacking energy: -274.192 Base-Backbone interact. energy: -0.331 local terms energy: -247.695602 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -73.385 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1135.423176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.423176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.726258 (E_RNA) where: Base-Base interactions energy: -771.237 where: short stacking energy: -366.922 Base-Backbone interact. energy: -0.428 local terms energy: -364.060357 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -78.539 flat angles P-C4'-P energy: -57.759 tors. eta vs tors. theta energy: -104.079 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1083.695390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.695390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.274656 (E_RNA) where: Base-Base interactions energy: -737.769 where: short stacking energy: -329.369 Base-Backbone interact. energy: -0.492 local terms energy: -346.014167 where: bonds (distance) C4'-P energy: -63.372 bonds (distance) P-C4' energy: -70.620 flat angles C4'-P-C4' energy: -77.931 flat angles P-C4'-P energy: -43.236 tors. eta vs tors. theta energy: -90.855 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1066.427963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.427963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.930805 (E_RNA) where: Base-Base interactions energy: -735.908 where: short stacking energy: -341.366 Base-Backbone interact. energy: -1.400 local terms energy: -330.622362 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -58.959 flat angles C4'-P-C4' energy: -75.710 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -96.304 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1067.749397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.749397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.381599 (E_RNA) where: Base-Base interactions energy: -732.995 where: short stacking energy: -338.670 Base-Backbone interact. energy: -0.948 local terms energy: -334.438296 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -68.376 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -100.066 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1036.507547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.507547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.268377 (E_RNA) where: Base-Base interactions energy: -720.222 where: short stacking energy: -331.648 Base-Backbone interact. energy: -0.341 local terms energy: -316.705363 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -66.696 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -91.733 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1000.572037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.572037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.145080 (E_RNA) where: Base-Base interactions energy: -668.595 where: short stacking energy: -296.711 Base-Backbone interact. energy: -0.748 local terms energy: -331.802054 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -65.264 flat angles C4'-P-C4' energy: -63.525 flat angles P-C4'-P energy: -53.575 tors. eta vs tors. theta energy: -90.858 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -957.241940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.241940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.244227 (E_RNA) where: Base-Base interactions energy: -675.763 where: short stacking energy: -284.259 Base-Backbone interact. energy: -0.539 local terms energy: -283.941993 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -80.193 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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -908.763263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.763263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.582792 (E_RNA) where: Base-Base interactions energy: -629.148 where: short stacking energy: -281.523 Base-Backbone interact. energy: -0.448 local terms energy: -279.986539 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -78.189 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -888.451121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.451121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.824781 (E_RNA) where: Base-Base interactions energy: -613.646 where: short stacking energy: -262.547 Base-Backbone interact. energy: -0.543 local terms energy: -275.636244 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -75.579 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -799.753737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.753737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.012802 (E_RNA) where: Base-Base interactions energy: -575.312 where: short stacking energy: -231.011 Base-Backbone interact. energy: -0.979 local terms energy: -223.721599 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1134.566452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.566452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.407870 (E_RNA) where: Base-Base interactions energy: -783.202 where: short stacking energy: -367.344 Base-Backbone interact. energy: -0.603 local terms energy: -351.602845 where: bonds (distance) C4'-P energy: -63.825 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -71.984 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -109.959 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1098.622315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.622315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.967940 (E_RNA) where: Base-Base interactions energy: -747.914 where: short stacking energy: -358.569 Base-Backbone interact. energy: 1.618 local terms energy: -352.671496 where: bonds (distance) C4'-P energy: -62.665 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -52.615 tors. eta vs tors. theta energy: -107.047 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1079.182065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.182065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.848948 (E_RNA) where: Base-Base interactions energy: -738.726 where: short stacking energy: -344.168 Base-Backbone interact. energy: -0.730 local terms energy: -340.392827 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -65.454 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -98.344 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1054.441495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.441495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.591483 (E_RNA) where: Base-Base interactions energy: -723.553 where: short stacking energy: -327.906 Base-Backbone interact. energy: -0.535 local terms energy: -330.503896 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -72.615 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -89.944 Dist. restrs. and SS energy: 0.150 (S_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: -1027.616538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.616538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.451554 (E_RNA) where: Base-Base interactions energy: -702.615 where: short stacking energy: -323.908 Base-Backbone interact. energy: -0.355 local terms energy: -325.482143 where: bonds (distance) C4'-P energy: -67.680 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -85.407 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -982.952957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.952957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.074335 (E_RNA) where: Base-Base interactions energy: -675.556 where: short stacking energy: -302.304 Base-Backbone interact. energy: -0.409 local terms energy: -308.109554 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -71.179 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -78.963 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -986.620084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.620084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.727773 (E_RNA) where: Base-Base interactions energy: -669.485 where: short stacking energy: -306.884 Base-Backbone interact. energy: -0.736 local terms energy: -317.506562 where: bonds (distance) C4'-P energy: -64.329 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -64.376 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -89.982 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -926.011833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.011833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.840055 (E_RNA) where: Base-Base interactions energy: -643.994 where: short stacking energy: -283.307 Base-Backbone interact. energy: 0.160 local terms energy: -283.006796 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -80.924 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -881.498549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.498549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.911686 (E_RNA) where: Base-Base interactions energy: -613.905 where: short stacking energy: -283.206 Base-Backbone interact. energy: 3.125 local terms energy: -271.132078 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -79.156 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -817.006353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.006353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.277149 (E_RNA) where: Base-Base interactions energy: -575.422 where: short stacking energy: -260.920 Base-Backbone interact. energy: -0.735 local terms energy: -242.120646 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1139.635171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.635171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.224022 (E_RNA) where: Base-Base interactions energy: -780.981 where: short stacking energy: -367.875 Base-Backbone interact. energy: -0.058 local terms energy: -359.184682 where: bonds (distance) C4'-P energy: -62.137 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -73.499 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -110.232 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1095.141397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.141397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.300315 (E_RNA) where: Base-Base interactions energy: -747.058 where: short stacking energy: -355.269 Base-Backbone interact. energy: -0.102 local terms energy: -349.140812 where: bonds (distance) C4'-P energy: -66.314 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -52.478 tors. eta vs tors. theta energy: -102.069 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1078.441431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.441431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.282664 (E_RNA) where: Base-Base interactions energy: -746.854 where: short stacking energy: -317.120 Base-Backbone interact. energy: -0.695 local terms energy: -331.734014 where: bonds (distance) C4'-P energy: -65.679 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -71.689 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -91.484 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1041.452840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.452840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.056524 (E_RNA) where: Base-Base interactions energy: -705.877 where: short stacking energy: -335.785 Base-Backbone interact. energy: -1.925 local terms energy: -334.253739 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -68.999 flat angles C4'-P-C4' energy: -70.604 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -93.438 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1024.101447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.101447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.677293 (E_RNA) where: Base-Base interactions energy: -688.690 where: short stacking energy: -315.067 Base-Backbone interact. energy: -0.681 local terms energy: -335.306480 where: bonds (distance) C4'-P energy: -63.139 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -68.271 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -93.918 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -984.545844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.545844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.397473 (E_RNA) where: Base-Base interactions energy: -673.840 where: short stacking energy: -297.987 Base-Backbone interact. energy: -1.303 local terms energy: -310.254096 where: bonds (distance) C4'-P energy: -54.656 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -67.928 flat angles P-C4'-P energy: -46.290 tors. eta vs tors. theta energy: -83.858 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -984.629938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.629938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.163077 (E_RNA) where: Base-Base interactions energy: -687.329 where: short stacking energy: -303.673 Base-Backbone interact. energy: -0.016 local terms energy: -297.818334 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -90.331 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -926.690240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.690240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.501694 (E_RNA) where: Base-Base interactions energy: -642.120 where: short stacking energy: -287.640 Base-Backbone interact. energy: -0.545 local terms energy: -284.836623 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -86.433 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -833.905365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.905365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.343646 (E_RNA) where: Base-Base interactions energy: -576.700 where: short stacking energy: -251.021 Base-Backbone interact. energy: -1.708 local terms energy: -255.935130 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -864.349082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.349082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.780134 (E_RNA) where: Base-Base interactions energy: -599.480 where: short stacking energy: -253.960 Base-Backbone interact. energy: 1.735 local terms energy: -268.035503 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -77.352 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1159.849460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.849460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.275203 (E_RNA) where: Base-Base interactions energy: -792.563 where: short stacking energy: -390.659 Base-Backbone interact. energy: -0.644 local terms energy: -367.067943 where: bonds (distance) C4'-P energy: -67.340 bonds (distance) P-C4' energy: -74.321 flat angles C4'-P-C4' energy: -76.965 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -103.428 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1085.691810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.691810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.287984 (E_RNA) where: Base-Base interactions energy: -734.869 where: short stacking energy: -327.531 Base-Backbone interact. energy: -0.893 local terms energy: -350.525952 where: bonds (distance) C4'-P energy: -68.523 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -72.136 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -99.489 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1097.264930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.264930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.900021 (E_RNA) where: Base-Base interactions energy: -750.051 where: short stacking energy: -337.376 Base-Backbone interact. energy: -1.384 local terms energy: -346.464767 where: bonds (distance) C4'-P energy: -64.460 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -73.152 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -103.590 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1057.699001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.699001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.137184 (E_RNA) where: Base-Base interactions energy: -722.239 where: short stacking energy: -335.154 Base-Backbone interact. energy: -1.363 local terms energy: -334.535192 where: bonds (distance) C4'-P energy: -60.318 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -53.182 tors. eta vs tors. theta energy: -95.050 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1033.402498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.402498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.067555 (E_RNA) where: Base-Base interactions energy: -701.980 where: short stacking energy: -329.407 Base-Backbone interact. energy: -0.185 local terms energy: -331.903125 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -64.029 flat angles C4'-P-C4' energy: -72.133 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -98.875 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1018.736051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.736051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.050775 (E_RNA) where: Base-Base interactions energy: -713.114 where: short stacking energy: -313.383 Base-Backbone interact. energy: -0.734 local terms energy: -305.202733 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -93.892 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -991.749685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.749685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.995545 (E_RNA) where: Base-Base interactions energy: -691.461 where: short stacking energy: -317.017 Base-Backbone interact. energy: 0.644 local terms energy: -301.179466 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -83.385 Dist. restrs. and SS energy: 0.246 (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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -935.052088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.052088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.290201 (E_RNA) where: Base-Base interactions energy: -638.272 where: short stacking energy: -298.184 Base-Backbone interact. energy: -0.108 local terms energy: -298.909841 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -45.164 tors. eta vs tors. theta energy: -86.386 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -863.265424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.265424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.347311 (E_RNA) where: Base-Base interactions energy: -588.844 where: short stacking energy: -259.256 Base-Backbone interact. energy: -0.914 local terms energy: -274.589845 where: bonds (distance) C4'-P energy: -70.119 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -63.986 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -909.443431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.443431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.184884 (E_RNA) where: Base-Base interactions energy: -629.439 where: short stacking energy: -291.601 Base-Backbone interact. energy: 3.064 local terms energy: -283.809325 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -83.240 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1154.297638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.297638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.804550 (E_RNA) where: Base-Base interactions energy: -775.703 where: short stacking energy: -378.168 Base-Backbone interact. energy: -0.894 local terms energy: -378.207421 where: bonds (distance) C4'-P energy: -67.428 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -79.000 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -111.224 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1110.786133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.786133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.530707 (E_RNA) where: Base-Base interactions energy: -761.145 where: short stacking energy: -356.388 Base-Backbone interact. energy: -0.147 local terms energy: -350.238195 where: bonds (distance) C4'-P energy: -71.367 bonds (distance) P-C4' energy: -58.999 flat angles C4'-P-C4' energy: -70.144 flat angles P-C4'-P energy: -51.653 tors. eta vs tors. theta energy: -98.075 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1083.664204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.664204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.134178 (E_RNA) where: Base-Base interactions energy: -742.851 where: short stacking energy: -342.309 Base-Backbone interact. energy: -0.236 local terms energy: -341.047592 where: bonds (distance) C4'-P energy: -58.563 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -69.027 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -98.980 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1095.744459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.744459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.250210 (E_RNA) where: Base-Base interactions energy: -747.289 where: short stacking energy: -351.361 Base-Backbone interact. energy: -1.170 local terms energy: -347.791773 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -74.721 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -103.357 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1051.558566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.558566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.923829 (E_RNA) where: Base-Base interactions energy: -721.309 where: short stacking energy: -319.453 Base-Backbone interact. energy: -0.436 local terms energy: -330.178293 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -70.185 flat angles P-C4'-P energy: -54.475 tors. eta vs tors. theta energy: -85.259 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -995.507768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.507768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.193589 (E_RNA) where: Base-Base interactions energy: -668.057 where: short stacking energy: -296.932 Base-Backbone interact. energy: -0.189 local terms energy: -328.947410 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -62.321 flat angles C4'-P-C4' energy: -65.042 flat angles P-C4'-P energy: -52.757 tors. eta vs tors. theta energy: -93.769 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -984.124275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.124275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.595945 (E_RNA) where: Base-Base interactions energy: -690.542 where: short stacking energy: -311.166 Base-Backbone interact. energy: 2.425 local terms energy: -296.479874 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -65.386 flat angles P-C4'-P energy: -52.449 tors. eta vs tors. theta energy: -85.636 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -928.373530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.373530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.041604 (E_RNA) where: Base-Base interactions energy: -639.081 where: short stacking energy: -296.503 Base-Backbone interact. energy: -1.696 local terms energy: -288.263881 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -70.488 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -77.130 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -905.397625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.397625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.955194 (E_RNA) where: Base-Base interactions energy: -626.284 where: short stacking energy: -275.397 Base-Backbone interact. energy: 1.134 local terms energy: -280.805360 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -48.464 tors. eta vs tors. theta energy: -77.808 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -811.565609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.565609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.282919 (E_RNA) where: Base-Base interactions energy: -574.201 where: short stacking energy: -237.408 Base-Backbone interact. energy: -1.323 local terms energy: -236.759115 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1152.300467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.300467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.592214 (E_RNA) where: Base-Base interactions energy: -783.461 where: short stacking energy: -370.489 Base-Backbone interact. energy: 0.618 local terms energy: -369.749063 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -63.081 flat angles C4'-P-C4' energy: -80.229 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -111.827 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1118.607730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.607730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.902043 (E_RNA) where: Base-Base interactions energy: -764.775 where: short stacking energy: -361.329 Base-Backbone interact. energy: -2.028 local terms energy: -352.098905 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -74.524 flat angles P-C4'-P energy: -51.293 tors. eta vs tors. theta energy: -101.223 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1078.715358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.715358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.302935 (E_RNA) where: Base-Base interactions energy: -740.587 where: short stacking energy: -340.058 Base-Backbone interact. energy: -0.471 local terms energy: -338.244704 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -67.852 flat angles P-C4'-P energy: -57.699 tors. eta vs tors. theta energy: -97.222 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1047.420998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.420998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.966457 (E_RNA) where: Base-Base interactions energy: -719.178 where: short stacking energy: -321.964 Base-Backbone interact. energy: -0.726 local terms energy: -328.062149 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -86.270 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1023.828626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.828626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.333879 (E_RNA) where: Base-Base interactions energy: -705.354 where: short stacking energy: -315.673 Base-Backbone interact. energy: -0.466 local terms energy: -319.514576 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -67.479 flat angles P-C4'-P energy: -48.332 tors. eta vs tors. theta energy: -90.970 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1001.271781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.271781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.842827 (E_RNA) where: Base-Base interactions energy: -699.941 where: short stacking energy: -309.220 Base-Backbone interact. energy: -0.722 local terms energy: -301.179241 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -87.263 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -998.456526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.456526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.150504 (E_RNA) where: Base-Base interactions energy: -694.609 where: short stacking energy: -323.500 Base-Backbone interact. energy: 1.130 local terms energy: -305.671032 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -93.311 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -945.424628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.424628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.131611 (E_RNA) where: Base-Base interactions energy: -651.192 where: short stacking energy: -294.323 Base-Backbone interact. energy: -0.703 local terms energy: -294.236818 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -63.882 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -84.715 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -898.968034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.968034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.828013 (E_RNA) where: Base-Base interactions energy: -627.295 where: short stacking energy: -267.139 Base-Backbone interact. energy: -0.715 local terms energy: -271.817821 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -811.480201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.480201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.134789 (E_RNA) where: Base-Base interactions energy: -561.644 where: short stacking energy: -238.211 Base-Backbone interact. energy: 4.186 local terms energy: -254.676846 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -66.409 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1140.799266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.799266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.342564 (E_RNA) where: Base-Base interactions energy: -780.906 where: short stacking energy: -370.801 Base-Backbone interact. energy: 0.726 local terms energy: -361.162128 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -77.640 flat angles P-C4'-P energy: -57.531 tors. eta vs tors. theta energy: -108.750 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1110.989675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.989675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.140748 (E_RNA) where: Base-Base interactions energy: -769.286 where: short stacking energy: -366.726 Base-Backbone interact. energy: -0.059 local terms energy: -341.795977 where: bonds (distance) C4'-P energy: -57.840 bonds (distance) P-C4' energy: -64.352 flat angles C4'-P-C4' energy: -67.510 flat angles P-C4'-P energy: -50.704 tors. eta vs tors. theta energy: -101.390 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1087.075706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.075706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.048678 (E_RNA) where: Base-Base interactions energy: -758.946 where: short stacking energy: -342.103 Base-Backbone interact. energy: -0.301 local terms energy: -328.801481 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -72.543 flat angles P-C4'-P energy: -45.993 tors. eta vs tors. theta energy: -94.581 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1058.633173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.633173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.841266 (E_RNA) where: Base-Base interactions energy: -709.632 where: short stacking energy: -315.598 Base-Backbone interact. energy: -0.389 local terms energy: -348.820176 where: bonds (distance) C4'-P energy: -67.841 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -73.907 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -100.187 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1042.034138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.034138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.812395 (E_RNA) where: Base-Base interactions energy: -729.056 where: short stacking energy: -330.232 Base-Backbone interact. energy: -1.456 local terms energy: -312.300176 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -66.305 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -96.330 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1007.774200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.774200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.641964 (E_RNA) where: Base-Base interactions energy: -709.350 where: short stacking energy: -316.495 Base-Backbone interact. energy: 0.483 local terms energy: -299.775307 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -91.137 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -978.830767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.830767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.387437 (E_RNA) where: Base-Base interactions energy: -675.571 where: short stacking energy: -308.849 Base-Backbone interact. energy: 2.848 local terms energy: -306.663675 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -91.023 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -924.668549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.668549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.655998 (E_RNA) where: Base-Base interactions energy: -639.729 where: short stacking energy: -275.196 Base-Backbone interact. energy: -0.206 local terms energy: -285.721076 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -72.455 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -905.216895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.216895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.375842 (E_RNA) where: Base-Base interactions energy: -631.375 where: short stacking energy: -263.538 Base-Backbone interact. energy: 0.627 local terms energy: -275.627956 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -73.331 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -830.192569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.192569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.510631 (E_RNA) where: Base-Base interactions energy: -573.003 where: short stacking energy: -253.730 Base-Backbone interact. energy: -0.642 local terms energy: -257.865647 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -62.420 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: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1159.904602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.904602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.859432 (E_RNA) where: Base-Base interactions energy: -786.296 where: short stacking energy: -372.720 Base-Backbone interact. energy: -0.452 local terms energy: -374.111934 where: bonds (distance) C4'-P energy: -69.720 bonds (distance) P-C4' energy: -73.598 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -55.613 tors. eta vs tors. theta energy: -105.708 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: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1102.431710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.431710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.091983 (E_RNA) where: Base-Base interactions energy: -759.102 where: short stacking energy: -356.989 Base-Backbone interact. energy: -0.333 local terms energy: -343.656817 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -71.461 flat angles P-C4'-P energy: -54.661 tors. eta vs tors. theta energy: -103.106 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1088.682629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.682629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.374910 (E_RNA) where: Base-Base interactions energy: -754.494 where: short stacking energy: -357.397 Base-Backbone interact. energy: -1.490 local terms energy: -333.390968 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -69.781 flat angles P-C4'-P energy: -52.335 tors. eta vs tors. theta energy: -102.051 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: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1019.669490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.669490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.367064 (E_RNA) where: Base-Base interactions energy: -708.788 where: short stacking energy: -322.729 Base-Backbone interact. energy: 0.060 local terms energy: -311.639569 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -50.846 tors. eta vs tors. theta energy: -86.347 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1048.568937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.568937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.112863 (E_RNA) where: Base-Base interactions energy: -725.004 where: short stacking energy: -324.309 Base-Backbone interact. energy: -0.085 local terms energy: -324.023319 where: bonds (distance) C4'-P energy: -64.605 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -68.097 flat angles P-C4'-P energy: -49.841 tors. eta vs tors. theta energy: -96.390 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -994.902959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.902959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.273920 (E_RNA) where: Base-Base interactions energy: -699.055 where: short stacking energy: -313.499 Base-Backbone interact. energy: 1.065 local terms energy: -297.283609 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -62.601 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -81.260 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1003.119332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.119332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.375928 (E_RNA) where: Base-Base interactions energy: -705.893 where: short stacking energy: -309.223 Base-Backbone interact. energy: 0.428 local terms energy: -297.910762 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -65.643 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -84.332 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -918.295275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.295275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.971679 (E_RNA) where: Base-Base interactions energy: -628.381 where: short stacking energy: -270.871 Base-Backbone interact. energy: 0.329 local terms energy: -290.919627 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -74.133 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -891.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.993537 (E_RNA) where: Base-Base interactions energy: -624.972 where: short stacking energy: -278.995 Base-Backbone interact. energy: 1.590 local terms energy: -268.611590 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -73.515 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -837.363992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.363992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.179418 (E_RNA) where: Base-Base interactions energy: -586.562 where: short stacking energy: -245.818 Base-Backbone interact. energy: -0.891 local terms energy: -254.725605 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: 4.815 (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: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1153.653289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.653289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.058965 (E_RNA) where: Base-Base interactions energy: -783.652 where: short stacking energy: -361.818 Base-Backbone interact. energy: -0.413 local terms energy: -369.993950 where: bonds (distance) C4'-P energy: -67.696 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -79.665 flat angles P-C4'-P energy: -53.913 tors. eta vs tors. theta energy: -100.759 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1101.689735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.689735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.114567 (E_RNA) where: Base-Base interactions energy: -758.228 where: short stacking energy: -357.329 Base-Backbone interact. energy: -0.403 local terms energy: -343.484139 where: bonds (distance) C4'-P energy: -58.274 bonds (distance) P-C4' energy: -66.248 flat angles C4'-P-C4' energy: -72.657 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -99.216 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1091.678059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.678059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.384384 (E_RNA) where: Base-Base interactions energy: -747.352 where: short stacking energy: -356.293 Base-Backbone interact. energy: -0.226 local terms energy: -344.806607 where: bonds (distance) C4'-P energy: -67.368 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -101.245 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1023.933332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.933332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.069433 (E_RNA) where: Base-Base interactions energy: -689.106 where: short stacking energy: -306.753 Base-Backbone interact. energy: 0.171 local terms energy: -335.134082 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -71.128 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -55.154 tors. eta vs tors. theta energy: -90.913 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1049.029617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.029617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.185149 (E_RNA) where: Base-Base interactions energy: -721.035 where: short stacking energy: -330.910 Base-Backbone interact. energy: -0.557 local terms energy: -327.593594 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -55.190 tors. eta vs tors. theta energy: -98.009 Dist. restrs. and SS energy: 0.156 (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: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1003.596297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.596297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.251789 (E_RNA) where: Base-Base interactions energy: -697.234 where: short stacking energy: -303.153 Base-Backbone interact. energy: -0.091 local terms energy: -306.926709 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -61.513 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -90.339 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -953.221029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.221029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.914702 (E_RNA) where: Base-Base interactions energy: -671.218 where: short stacking energy: -294.634 Base-Backbone interact. energy: 0.004 local terms energy: -282.701288 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -83.849 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -960.266977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.266977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.283451 (E_RNA) where: Base-Base interactions energy: -679.591 where: short stacking energy: -305.503 Base-Backbone interact. energy: -0.057 local terms energy: -281.635868 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -84.374 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -897.292027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.292027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.573235 (E_RNA) where: Base-Base interactions energy: -622.955 where: short stacking energy: -276.378 Base-Backbone interact. energy: -2.174 local terms energy: -272.443996 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -77.441 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -807.047954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.047954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.093581 (E_RNA) where: Base-Base interactions energy: -562.596 where: short stacking energy: -240.935 Base-Backbone interact. energy: -1.225 local terms energy: -244.273002 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1128.523719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.523719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.002679 (E_RNA) where: Base-Base interactions energy: -767.279 where: short stacking energy: -364.309 Base-Backbone interact. energy: -0.652 local terms energy: -361.071696 where: bonds (distance) C4'-P energy: -69.068 bonds (distance) P-C4' energy: -61.914 flat angles C4'-P-C4' energy: -71.554 flat angles P-C4'-P energy: -51.537 tors. eta vs tors. theta energy: -106.998 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1106.202488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.202488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.807064 (E_RNA) where: Base-Base interactions energy: -751.585 where: short stacking energy: -350.379 Base-Backbone interact. energy: -0.083 local terms energy: -355.138496 where: bonds (distance) C4'-P energy: -66.677 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -76.202 flat angles P-C4'-P energy: -52.516 tors. eta vs tors. theta energy: -106.013 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1074.262506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.262506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.638361 (E_RNA) where: Base-Base interactions energy: -729.710 where: short stacking energy: -342.748 Base-Backbone interact. energy: -0.208 local terms energy: -344.720491 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -73.447 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -98.411 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1048.356276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.356276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.766570 (E_RNA) where: Base-Base interactions energy: -721.222 where: short stacking energy: -318.659 Base-Backbone interact. energy: -0.987 local terms energy: -326.556880 where: bonds (distance) C4'-P energy: -67.918 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -995.841535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.841535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.706845 (E_RNA) where: Base-Base interactions energy: -695.988 where: short stacking energy: -322.549 Base-Backbone interact. energy: 6.395 local terms energy: -307.114249 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -52.804 tors. eta vs tors. theta energy: -91.270 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1012.974565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.974565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.984061 (E_RNA) where: Base-Base interactions energy: -703.406 where: short stacking energy: -324.304 Base-Backbone interact. energy: 2.141 local terms energy: -312.719796 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -94.549 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -974.659798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.659798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.160213 (E_RNA) where: Base-Base interactions energy: -672.510 where: short stacking energy: -311.198 Base-Backbone interact. energy: 2.087 local terms energy: -304.736958 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -86.765 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -968.718507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.718507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.519035 (E_RNA) where: Base-Base interactions energy: -673.250 where: short stacking energy: -296.715 Base-Backbone interact. energy: 2.903 local terms energy: -299.172474 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -87.993 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -844.377865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.377865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.702416 (E_RNA) where: Base-Base interactions energy: -578.483 where: short stacking energy: -244.501 Base-Backbone interact. energy: -0.627 local terms energy: -266.592077 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -74.394 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: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -801.630251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.630251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.262756 (E_RNA) where: Base-Base interactions energy: -557.676 where: short stacking energy: -238.879 Base-Backbone interact. energy: -0.540 local terms energy: -245.045952 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -57.711 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: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1137.673410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.673410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.320635 (E_RNA) where: Base-Base interactions energy: -770.223 where: short stacking energy: -365.964 Base-Backbone interact. energy: -0.741 local terms energy: -367.356777 where: bonds (distance) C4'-P energy: -67.016 bonds (distance) P-C4' energy: -66.371 flat angles C4'-P-C4' energy: -75.143 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -104.687 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1106.090513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.090513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.604138 (E_RNA) where: Base-Base interactions energy: -763.063 where: short stacking energy: -357.244 Base-Backbone interact. energy: 2.371 local terms energy: -345.912380 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -79.055 flat angles P-C4'-P energy: -50.122 tors. eta vs tors. theta energy: -106.787 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1050.321254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.321254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.851989 (E_RNA) where: Base-Base interactions energy: -724.097 where: short stacking energy: -327.014 Base-Backbone interact. energy: 2.571 local terms energy: -329.325812 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -66.444 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -92.711 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1042.282103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.282103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.082165 (E_RNA) where: Base-Base interactions energy: -713.133 where: short stacking energy: -324.929 Base-Backbone interact. energy: 0.071 local terms energy: -330.020252 where: bonds (distance) C4'-P energy: -64.009 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -69.353 flat angles P-C4'-P energy: -46.731 tors. eta vs tors. theta energy: -90.723 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: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1033.685120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.685120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.956575 (E_RNA) where: Base-Base interactions energy: -729.273 where: short stacking energy: -315.560 Base-Backbone interact. energy: -2.471 local terms energy: -302.212558 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -49.856 tors. eta vs tors. theta energy: -90.393 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -998.668801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.668801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.969658 (E_RNA) where: Base-Base interactions energy: -687.923 where: short stacking energy: -291.492 Base-Backbone interact. energy: -0.814 local terms energy: -310.232607 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -71.202 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -82.143 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -973.092468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.092468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.393724 (E_RNA) where: Base-Base interactions energy: -671.127 where: short stacking energy: -282.008 Base-Backbone interact. energy: 0.573 local terms energy: -302.839637 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -83.669 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -923.977188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.977188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.683913 (E_RNA) where: Base-Base interactions energy: -634.436 where: short stacking energy: -291.660 Base-Backbone interact. energy: 5.096 local terms energy: -295.344755 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -855.563826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.563826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.106597 (E_RNA) where: Base-Base interactions energy: -609.268 where: short stacking energy: -261.993 Base-Backbone interact. energy: -0.387 local terms energy: -246.451171 where: bonds (distance) C4'-P energy: -57.533 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -811.167096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.167096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.725447 (E_RNA) where: Base-Base interactions energy: -570.036 where: short stacking energy: -228.736 Base-Backbone interact. energy: 2.066 local terms energy: -243.755790 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1158.099846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.099846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.537520 (E_RNA) where: Base-Base interactions energy: -790.454 where: short stacking energy: -372.900 Base-Backbone interact. energy: -2.517 local terms energy: -365.566164 where: bonds (distance) C4'-P energy: -69.437 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -76.210 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -106.487 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1117.799631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.799631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.146310 (E_RNA) where: Base-Base interactions energy: -762.810 where: short stacking energy: -355.273 Base-Backbone interact. energy: -0.389 local terms energy: -354.946989 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -65.270 flat angles C4'-P-C4' energy: -74.530 flat angles P-C4'-P energy: -52.945 tors. eta vs tors. theta energy: -105.489 Dist. restrs. and SS energy: 0.347 (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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1072.651830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.651830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.940001 (E_RNA) where: Base-Base interactions energy: -727.752 where: short stacking energy: -333.535 Base-Backbone interact. energy: -0.720 local terms energy: -344.467839 where: bonds (distance) C4'-P energy: -60.145 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -51.951 tors. eta vs tors. theta energy: -98.658 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1062.414342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.414342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.785262 (E_RNA) where: Base-Base interactions energy: -737.928 where: short stacking energy: -343.721 Base-Backbone interact. energy: -0.696 local terms energy: -324.160473 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -101.829 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1024.460096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.460096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.200745 (E_RNA) where: Base-Base interactions energy: -687.360 where: short stacking energy: -322.754 Base-Backbone interact. energy: 3.043 local terms energy: -340.883797 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -75.666 flat angles P-C4'-P energy: -51.002 tors. eta vs tors. theta energy: -99.181 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -975.616646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.616646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.555804 (E_RNA) where: Base-Base interactions energy: -672.611 where: short stacking energy: -312.840 Base-Backbone interact. energy: -0.289 local terms energy: -303.655000 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -61.513 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -91.567 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -962.686009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.686009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.346378 (E_RNA) where: Base-Base interactions energy: -682.343 where: short stacking energy: -299.351 Base-Backbone interact. energy: 2.164 local terms energy: -283.167283 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -83.479 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: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -889.517935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.517935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.477484 (E_RNA) where: Base-Base interactions energy: -621.367 where: short stacking energy: -272.225 Base-Backbone interact. energy: -0.469 local terms energy: -268.640951 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -76.988 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -941.533373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.533373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.386926 (E_RNA) where: Base-Base interactions energy: -654.771 where: short stacking energy: -294.475 Base-Backbone interact. energy: -0.961 local terms energy: -286.655737 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -82.847 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -794.512830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.512830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.140115 (E_RNA) where: Base-Base interactions energy: -555.618 where: short stacking energy: -237.654 Base-Backbone interact. energy: -0.991 local terms energy: -239.530621 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1138.923834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.923834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.854822 (E_RNA) where: Base-Base interactions energy: -784.085 where: short stacking energy: -359.708 Base-Backbone interact. energy: -0.406 local terms energy: -355.363762 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -65.514 flat angles C4'-P-C4' energy: -75.474 flat angles P-C4'-P energy: -51.929 tors. eta vs tors. theta energy: -100.315 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1107.493791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.493791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.308984 (E_RNA) where: Base-Base interactions energy: -745.811 where: short stacking energy: -347.145 Base-Backbone interact. energy: -0.647 local terms energy: -361.850733 where: bonds (distance) C4'-P energy: -67.943 bonds (distance) P-C4' energy: -68.262 flat angles C4'-P-C4' energy: -77.842 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -95.792 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1071.366519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.366519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.246623 (E_RNA) where: Base-Base interactions energy: -736.627 where: short stacking energy: -349.991 Base-Backbone interact. energy: -0.684 local terms energy: -334.936499 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -65.897 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -97.509 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1068.223624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.223624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.653379 (E_RNA) where: Base-Base interactions energy: -726.383 where: short stacking energy: -342.486 Base-Backbone interact. energy: 3.188 local terms energy: -345.457664 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -63.841 flat angles C4'-P-C4' energy: -75.990 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -104.746 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1042.318244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.318244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.617652 (E_RNA) where: Base-Base interactions energy: -710.706 where: short stacking energy: -322.791 Base-Backbone interact. energy: -0.442 local terms energy: -331.469618 where: bonds (distance) C4'-P energy: -60.659 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -69.103 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -99.000 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -991.553241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.553241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.349519 (E_RNA) where: Base-Base interactions energy: -687.806 where: short stacking energy: -312.442 Base-Backbone interact. energy: -0.998 local terms energy: -303.545793 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -89.989 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -975.277216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.277216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.667530 (E_RNA) where: Base-Base interactions energy: -685.731 where: short stacking energy: -316.516 Base-Backbone interact. energy: 2.925 local terms energy: -292.861841 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -70.776 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -86.014 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -896.382861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.382861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.770646 (E_RNA) where: Base-Base interactions energy: -612.897 where: short stacking energy: -270.108 Base-Backbone interact. energy: 0.425 local terms energy: -284.298581 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -74.145 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -910.809523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.809523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.025081 (E_RNA) where: Base-Base interactions energy: -621.794 where: short stacking energy: -264.557 Base-Backbone interact. energy: 2.556 local terms energy: -291.787032 where: bonds (distance) C4'-P energy: -60.874 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -73.311 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -797.120019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.120019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.485509 (E_RNA) where: Base-Base interactions energy: -539.189 where: short stacking energy: -244.336 Base-Backbone interact. energy: -2.506 local terms energy: -258.790121 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -62.074 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1149.682974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.682974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.848504 (E_RNA) where: Base-Base interactions energy: -804.202 where: short stacking energy: -369.382 Base-Backbone interact. energy: 0.449 local terms energy: -346.095498 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -48.928 tors. eta vs tors. theta energy: -104.148 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1110.811427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.811427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.873643 (E_RNA) where: Base-Base interactions energy: -755.512 where: short stacking energy: -331.928 Base-Backbone interact. energy: -1.372 local terms energy: -353.989749 where: bonds (distance) C4'-P energy: -63.380 bonds (distance) P-C4' energy: -73.489 flat angles C4'-P-C4' energy: -72.577 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -96.616 Dist. restrs. and SS energy: 0.062 (S_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: 475 Temperature: 1.000000 Total energy: -1082.235439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.235439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.627767 (E_RNA) where: Base-Base interactions energy: -745.890 where: short stacking energy: -345.890 Base-Backbone interact. energy: -1.250 local terms energy: -335.487663 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -75.449 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -96.799 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1063.587979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.587979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.904262 (E_RNA) where: Base-Base interactions energy: -732.146 where: short stacking energy: -335.378 Base-Backbone interact. energy: -0.711 local terms energy: -331.046571 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -67.146 flat angles C4'-P-C4' energy: -71.525 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -96.689 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1016.204488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.204488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.981520 (E_RNA) where: Base-Base interactions energy: -689.347 where: short stacking energy: -312.950 Base-Backbone interact. energy: -0.467 local terms energy: -327.167573 where: bonds (distance) C4'-P energy: -62.616 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -69.613 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -93.333 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: 475 Temperature: 1.150000 Total energy: -996.509944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.509944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.129832 (E_RNA) where: Base-Base interactions energy: -689.876 where: short stacking energy: -319.660 Base-Backbone interact. energy: -0.446 local terms energy: -306.807256 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -61.820 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -88.467 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -947.796592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.796592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.714076 (E_RNA) where: Base-Base interactions energy: -643.736 where: short stacking energy: -298.415 Base-Backbone interact. energy: 0.801 local terms energy: -307.779094 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -67.505 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -85.919 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -914.128455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.128455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.652289 (E_RNA) where: Base-Base interactions energy: -622.525 where: short stacking energy: -281.626 Base-Backbone interact. energy: -0.791 local terms energy: -291.335904 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -66.199 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -78.750 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -939.946914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.946914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.221220 (E_RNA) where: Base-Base interactions energy: -646.541 where: short stacking energy: -300.367 Base-Backbone interact. energy: -0.441 local terms energy: -294.239329 where: bonds (distance) C4'-P energy: -63.400 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -67.386 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -85.639 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -809.053400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.053400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.409474 (E_RNA) where: Base-Base interactions energy: -559.552 where: short stacking energy: -233.544 Base-Backbone interact. energy: -0.366 local terms energy: -250.490870 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -68.460 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1153.068777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.068777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.811202 (E_RNA) where: Base-Base interactions energy: -790.140 where: short stacking energy: -381.085 Base-Backbone interact. energy: -1.190 local terms energy: -362.481468 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -64.185 flat angles C4'-P-C4' energy: -75.933 flat angles P-C4'-P energy: -59.679 tors. eta vs tors. theta energy: -105.221 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1091.484925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.484925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.836295 (E_RNA) where: Base-Base interactions energy: -748.843 where: short stacking energy: -347.050 Base-Backbone interact. energy: -0.887 local terms energy: -342.106565 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -66.728 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -55.150 tors. eta vs tors. theta energy: -95.874 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1107.968489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.968489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.285778 (E_RNA) where: Base-Base interactions energy: -771.317 where: short stacking energy: -347.323 Base-Backbone interact. energy: -0.004 local terms energy: -336.964649 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -74.590 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -94.867 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1063.507194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.507194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.941032 (E_RNA) where: Base-Base interactions energy: -723.194 where: short stacking energy: -336.872 Base-Backbone interact. energy: 1.857 local terms energy: -342.604129 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -67.183 flat angles C4'-P-C4' energy: -72.708 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -98.311 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1034.971938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.971938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.532636 (E_RNA) where: Base-Base interactions energy: -705.077 where: short stacking energy: -325.566 Base-Backbone interact. energy: -0.928 local terms energy: -329.528202 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -67.133 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -97.388 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1013.530141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.530141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.413237 (E_RNA) where: Base-Base interactions energy: -688.380 where: short stacking energy: -317.569 Base-Backbone interact. energy: -0.801 local terms energy: -325.231462 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -72.024 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -88.576 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -943.100202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.100202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.034937 (E_RNA) where: Base-Base interactions energy: -635.512 where: short stacking energy: -291.085 Base-Backbone interact. energy: -0.314 local terms energy: -308.209293 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -63.449 flat angles C4'-P-C4' energy: -72.839 flat angles P-C4'-P energy: -49.191 tors. eta vs tors. theta energy: -79.628 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -962.792328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.792328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.157743 (E_RNA) where: Base-Base interactions energy: -669.768 where: short stacking energy: -295.478 Base-Backbone interact. energy: -0.724 local terms energy: -295.665765 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -88.878 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -927.836528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.836528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.561853 (E_RNA) where: Base-Base interactions energy: -637.132 where: short stacking energy: -281.836 Base-Backbone interact. energy: -0.596 local terms energy: -292.833602 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -76.611 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: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -816.367852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.367852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.742714 (E_RNA) where: Base-Base interactions energy: -577.878 where: short stacking energy: -260.388 Base-Backbone interact. energy: -0.014 local terms energy: -241.850595 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -68.306 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: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1154.437621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.437621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.993256 (E_RNA) where: Base-Base interactions energy: -790.412 where: short stacking energy: -373.856 Base-Backbone interact. energy: -0.455 local terms energy: -364.126519 where: bonds (distance) C4'-P energy: -61.481 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -76.357 flat angles P-C4'-P energy: -57.476 tors. eta vs tors. theta energy: -108.512 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1112.663552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.663552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.889205 (E_RNA) where: Base-Base interactions energy: -766.652 where: short stacking energy: -352.215 Base-Backbone interact. energy: -1.011 local terms energy: -345.225810 where: bonds (distance) C4'-P energy: -66.051 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -71.465 flat angles P-C4'-P energy: -54.375 tors. eta vs tors. theta energy: -97.004 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1089.830614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.830614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.351357 (E_RNA) where: Base-Base interactions energy: -741.985 where: short stacking energy: -349.041 Base-Backbone interact. energy: -0.687 local terms energy: -347.679580 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -60.638 flat angles C4'-P-C4' energy: -79.566 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -102.768 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1053.694208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.694208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.099266 (E_RNA) where: Base-Base interactions energy: -728.061 where: short stacking energy: -323.753 Base-Backbone interact. energy: -0.789 local terms energy: -325.249552 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -59.584 flat angles C4'-P-C4' energy: -72.199 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -95.375 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1017.783841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.783841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.414685 (E_RNA) where: Base-Base interactions energy: -702.216 where: short stacking energy: -304.591 Base-Backbone interact. energy: -0.087 local terms energy: -316.111336 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -49.295 tors. eta vs tors. theta energy: -88.869 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -996.303645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.303645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.954877 (E_RNA) where: Base-Base interactions energy: -680.027 where: short stacking energy: -307.345 Base-Backbone interact. energy: -0.975 local terms energy: -316.952682 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -68.945 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -85.376 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -982.705823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.705823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.190577 (E_RNA) where: Base-Base interactions energy: -680.909 where: short stacking energy: -307.492 Base-Backbone interact. energy: -0.862 local terms energy: -301.419783 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -83.072 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -915.556677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.556677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.650769 (E_RNA) where: Base-Base interactions energy: -635.597 where: short stacking energy: -284.109 Base-Backbone interact. energy: 1.331 local terms energy: -282.383848 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -74.358 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -899.782177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.782177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.919440 (E_RNA) where: Base-Base interactions energy: -611.718 where: short stacking energy: -265.634 Base-Backbone interact. energy: -0.212 local terms energy: -289.989898 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -64.383 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -79.254 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: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -802.012261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.012261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.883647 (E_RNA) where: Base-Base interactions energy: -546.720 where: short stacking energy: -229.877 Base-Backbone interact. energy: 0.409 local terms energy: -258.572903 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -61.405 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: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1154.281073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.281073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.812504 (E_RNA) where: Base-Base interactions energy: -786.579 where: short stacking energy: -377.143 Base-Backbone interact. energy: -0.924 local terms energy: -367.308947 where: bonds (distance) C4'-P energy: -68.699 bonds (distance) P-C4' energy: -66.265 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -54.610 tors. eta vs tors. theta energy: -106.301 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1132.347241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.347241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.519192 (E_RNA) where: Base-Base interactions energy: -765.829 where: short stacking energy: -357.932 Base-Backbone interact. energy: -0.162 local terms energy: -366.528068 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -66.807 flat angles C4'-P-C4' energy: -78.648 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -104.910 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1086.544944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.544944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.161899 (E_RNA) where: Base-Base interactions energy: -743.206 where: short stacking energy: -335.366 Base-Backbone interact. energy: 0.759 local terms energy: -344.714701 where: bonds (distance) C4'-P energy: -64.212 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -53.004 tors. eta vs tors. theta energy: -98.767 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1069.900351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.900351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.168834 (E_RNA) where: Base-Base interactions energy: -728.593 where: short stacking energy: -343.134 Base-Backbone interact. energy: -0.964 local terms energy: -340.611663 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -74.572 flat angles P-C4'-P energy: -50.750 tors. eta vs tors. theta energy: -102.868 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -996.416053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.416053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.538801 (E_RNA) where: Base-Base interactions energy: -693.031 where: short stacking energy: -313.979 Base-Backbone interact. energy: -0.337 local terms energy: -304.170238 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -84.810 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -989.312021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.312021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.666527 (E_RNA) where: Base-Base interactions energy: -687.394 where: short stacking energy: -309.989 Base-Backbone interact. energy: -0.829 local terms energy: -301.443854 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -81.463 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -954.975573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.975573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.523877 (E_RNA) where: Base-Base interactions energy: -659.606 where: short stacking energy: -299.766 Base-Backbone interact. energy: -0.372 local terms energy: -295.546286 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -64.387 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -84.162 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -965.073464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.073464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.169754 (E_RNA) where: Base-Base interactions energy: -672.648 where: short stacking energy: -306.221 Base-Backbone interact. energy: 0.037 local terms energy: -292.558465 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -80.448 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -956.302073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.302073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.945672 (E_RNA) where: Base-Base interactions energy: -655.352 where: short stacking energy: -290.681 Base-Backbone interact. energy: -0.675 local terms energy: -300.919248 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -84.437 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -784.488345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.488345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.082158 (E_RNA) where: Base-Base interactions energy: -574.050 where: short stacking energy: -227.750 Base-Backbone interact. energy: 4.771 local terms energy: -217.803531 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1130.949503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.949503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.228615 (E_RNA) where: Base-Base interactions energy: -779.583 where: short stacking energy: -360.337 Base-Backbone interact. energy: -0.166 local terms energy: -351.479494 where: bonds (distance) C4'-P energy: -62.786 bonds (distance) P-C4' energy: -65.874 flat angles C4'-P-C4' energy: -73.189 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -98.213 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1137.845912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.845912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.274683 (E_RNA) where: Base-Base interactions energy: -780.202 where: short stacking energy: -350.664 Base-Backbone interact. energy: 1.167 local terms energy: -359.239790 where: bonds (distance) C4'-P energy: -65.483 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -77.111 flat angles P-C4'-P energy: -55.842 tors. eta vs tors. theta energy: -98.228 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1106.273236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.273236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.161455 (E_RNA) where: Base-Base interactions energy: -768.539 where: short stacking energy: -351.295 Base-Backbone interact. energy: 0.830 local terms energy: -339.452432 where: bonds (distance) C4'-P energy: -63.585 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -70.123 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -98.943 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1013.359265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.359265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.742628 (E_RNA) where: Base-Base interactions energy: -701.665 where: short stacking energy: -318.046 Base-Backbone interact. energy: 0.131 local terms energy: -312.208192 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -68.612 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -85.587 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1026.648569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.648569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.361507 (E_RNA) where: Base-Base interactions energy: -705.968 where: short stacking energy: -322.624 Base-Backbone interact. energy: 1.552 local terms energy: -322.945886 where: bonds (distance) C4'-P energy: -63.602 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -93.867 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -985.312434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.312434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.343551 (E_RNA) where: Base-Base interactions energy: -682.124 where: short stacking energy: -311.069 Base-Backbone interact. energy: -0.569 local terms energy: -304.650902 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -47.007 tors. eta vs tors. theta energy: -82.554 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -976.291398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.291398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.094797 (E_RNA) where: Base-Base interactions energy: -675.646 where: short stacking energy: -290.349 Base-Backbone interact. energy: -0.006 local terms energy: -301.441972 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -85.631 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -955.402370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.402370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.289789 (E_RNA) where: Base-Base interactions energy: -662.946 where: short stacking energy: -285.136 Base-Backbone interact. energy: 0.483 local terms energy: -294.826781 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -87.643 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -947.722689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.722689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.214017 (E_RNA) where: Base-Base interactions energy: -642.135 where: short stacking energy: -285.072 Base-Backbone interact. energy: -2.082 local terms energy: -303.996583 where: bonds (distance) C4'-P energy: -61.419 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -77.207 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -808.539473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.539473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.838952 (E_RNA) where: Base-Base interactions energy: -558.358 where: short stacking energy: -239.677 Base-Backbone interact. energy: 0.018 local terms energy: -254.498949 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -62.442 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: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1126.019734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.019734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.422908 (E_RNA) where: Base-Base interactions energy: -776.380 where: short stacking energy: -347.651 Base-Backbone interact. energy: -0.812 local terms energy: -349.230970 where: bonds (distance) C4'-P energy: -65.991 bonds (distance) P-C4' energy: -64.183 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -56.819 tors. eta vs tors. theta energy: -96.747 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1128.189200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.189200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.738624 (E_RNA) where: Base-Base interactions energy: -763.395 where: short stacking energy: -370.178 Base-Backbone interact. energy: -1.525 local terms energy: -363.818732 where: bonds (distance) C4'-P energy: -64.361 bonds (distance) P-C4' energy: -65.304 flat angles C4'-P-C4' energy: -71.868 flat angles P-C4'-P energy: -53.094 tors. eta vs tors. theta energy: -109.192 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1080.905420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.905420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.208232 (E_RNA) where: Base-Base interactions energy: -743.938 where: short stacking energy: -356.194 Base-Backbone interact. energy: -0.408 local terms energy: -338.862342 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -74.996 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -101.056 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1014.122279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.122279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.568052 (E_RNA) where: Base-Base interactions energy: -696.035 where: short stacking energy: -303.905 Base-Backbone interact. energy: -0.734 local terms energy: -317.799458 where: bonds (distance) C4'-P energy: -63.491 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -64.982 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -88.841 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1022.976609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.976609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.852886 (E_RNA) where: Base-Base interactions energy: -703.960 where: short stacking energy: -328.908 Base-Backbone interact. energy: 0.283 local terms energy: -320.176306 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -69.313 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -99.777 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -994.536461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.536461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.965678 (E_RNA) where: Base-Base interactions energy: -670.700 where: short stacking energy: -306.005 Base-Backbone interact. energy: -0.460 local terms energy: -323.806315 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -68.272 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -87.814 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -995.378327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.378327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.067605 (E_RNA) where: Base-Base interactions energy: -687.330 where: short stacking energy: -315.057 Base-Backbone interact. energy: 0.472 local terms energy: -309.209322 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -63.427 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -81.933 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -930.208281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.208281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.647490 (E_RNA) where: Base-Base interactions energy: -649.378 where: short stacking energy: -277.705 Base-Backbone interact. energy: 3.951 local terms energy: -287.220506 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -76.255 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -896.494386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.494386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.339112 (E_RNA) where: Base-Base interactions energy: -616.933 where: short stacking energy: -277.182 Base-Backbone interact. energy: -0.571 local terms energy: -279.835540 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -75.332 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -838.665330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.665330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.182463 (E_RNA) where: Base-Base interactions energy: -569.311 where: short stacking energy: -238.169 Base-Backbone interact. energy: -1.015 local terms energy: -269.856317 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -65.588 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1127.345992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.345992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.562530 (E_RNA) where: Base-Base interactions energy: -771.245 where: short stacking energy: -360.770 Base-Backbone interact. energy: -1.149 local terms energy: -355.168688 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -65.890 flat angles C4'-P-C4' energy: -79.287 flat angles P-C4'-P energy: -56.221 tors. eta vs tors. theta energy: -93.362 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1106.859411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.859411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.351369 (E_RNA) where: Base-Base interactions energy: -760.426 where: short stacking energy: -359.105 Base-Backbone interact. energy: 2.078 local terms energy: -349.003758 where: bonds (distance) C4'-P energy: -61.827 bonds (distance) P-C4' energy: -62.009 flat angles C4'-P-C4' energy: -72.246 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -105.861 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1097.723835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.723835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.842888 (E_RNA) where: Base-Base interactions energy: -741.110 where: short stacking energy: -345.133 Base-Backbone interact. energy: -0.292 local terms energy: -359.440271 where: bonds (distance) C4'-P energy: -68.621 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -70.082 flat angles P-C4'-P energy: -54.698 tors. eta vs tors. theta energy: -107.625 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1072.919053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.919053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.643949 (E_RNA) where: Base-Base interactions energy: -732.408 where: short stacking energy: -326.320 Base-Backbone interact. energy: -0.647 local terms energy: -340.589286 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -74.594 flat angles P-C4'-P energy: -53.158 tors. eta vs tors. theta energy: -95.169 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1002.710154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.710154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.070577 (E_RNA) where: Base-Base interactions energy: -692.802 where: short stacking energy: -313.546 Base-Backbone interact. energy: -1.314 local terms energy: -308.954681 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -64.038 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -47.814 tors. eta vs tors. theta energy: -84.078 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -990.658566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.658566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.077224 (E_RNA) where: Base-Base interactions energy: -693.714 where: short stacking energy: -309.070 Base-Backbone interact. energy: -0.198 local terms energy: -301.165616 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -70.591 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -87.411 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: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -965.889829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.889829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.629361 (E_RNA) where: Base-Base interactions energy: -682.818 where: short stacking energy: -295.469 Base-Backbone interact. energy: 0.490 local terms energy: -284.301458 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -83.438 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -921.038700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.038700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.390537 (E_RNA) where: Base-Base interactions energy: -614.407 where: short stacking energy: -255.431 Base-Backbone interact. energy: -0.096 local terms energy: -306.887982 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -65.609 flat angles C4'-P-C4' energy: -68.380 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -78.263 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -878.170905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.170905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.351938 (E_RNA) where: Base-Base interactions energy: -594.889 where: short stacking energy: -250.057 Base-Backbone interact. energy: 1.784 local terms energy: -285.247100 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -70.857 Dist. restrs. and SS energy: 0.181 (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: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -811.457079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.457079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.068965 (E_RNA) where: Base-Base interactions energy: -562.843 where: short stacking energy: -225.754 Base-Backbone interact. energy: 1.778 local terms energy: -253.003777 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 2.612 (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: 482 Temperature: 0.900000 Total energy: -1138.982399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.982399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.434770 (E_RNA) where: Base-Base interactions energy: -776.909 where: short stacking energy: -357.918 Base-Backbone interact. energy: -0.504 local terms energy: -362.021785 where: bonds (distance) C4'-P energy: -67.009 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -72.490 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -105.311 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1134.566422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.566422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.394043 (E_RNA) where: Base-Base interactions energy: -778.163 where: short stacking energy: -361.223 Base-Backbone interact. energy: -0.684 local terms energy: -356.547011 where: bonds (distance) C4'-P energy: -61.901 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -75.210 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -101.792 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1076.430221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.430221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.891279 (E_RNA) where: Base-Base interactions energy: -745.730 where: short stacking energy: -349.482 Base-Backbone interact. energy: 0.819 local terms energy: -331.980531 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -71.748 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -105.064 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1066.111731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.111731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.767342 (E_RNA) where: Base-Base interactions energy: -720.808 where: short stacking energy: -341.383 Base-Backbone interact. energy: -0.101 local terms energy: -345.858224 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -65.109 flat angles C4'-P-C4' energy: -72.761 flat angles P-C4'-P energy: -57.269 tors. eta vs tors. theta energy: -98.892 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -986.068204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.068204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.567109 (E_RNA) where: Base-Base interactions energy: -677.816 where: short stacking energy: -309.051 Base-Backbone interact. energy: -0.468 local terms energy: -311.282932 where: bonds (distance) C4'-P energy: -61.716 bonds (distance) P-C4' energy: -63.441 flat angles C4'-P-C4' energy: -65.987 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -85.214 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1001.557192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.557192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.315640 (E_RNA) where: Base-Base interactions energy: -701.473 where: short stacking energy: -321.451 Base-Backbone interact. energy: -0.234 local terms energy: -300.608177 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -95.181 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -995.461355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.461355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.975597 (E_RNA) where: Base-Base interactions energy: -688.250 where: short stacking energy: -307.780 Base-Backbone interact. energy: -0.322 local terms energy: -307.403505 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -61.780 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -86.186 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -923.814646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.814646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.456421 (E_RNA) where: Base-Base interactions energy: -642.267 where: short stacking energy: -278.047 Base-Backbone interact. energy: -0.740 local terms energy: -282.449415 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -75.079 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -878.020275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.020275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.748612 (E_RNA) where: Base-Base interactions energy: -609.790 where: short stacking energy: -271.757 Base-Backbone interact. energy: -1.263 local terms energy: -267.695569 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -75.745 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -802.881064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.881064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.156467 (E_RNA) where: Base-Base interactions energy: -558.285 where: short stacking energy: -240.520 Base-Backbone interact. energy: -2.299 local terms energy: -247.571929 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -54.121 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: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1134.232524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.232524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.168574 (E_RNA) where: Base-Base interactions energy: -779.217 where: short stacking energy: -366.205 Base-Backbone interact. energy: -0.002 local terms energy: -355.949713 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -61.092 flat angles C4'-P-C4' energy: -73.134 flat angles P-C4'-P energy: -59.294 tors. eta vs tors. theta energy: -102.338 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1127.351572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.351572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.306449 (E_RNA) where: Base-Base interactions energy: -761.012 where: short stacking energy: -358.945 Base-Backbone interact. energy: -1.823 local terms energy: -365.472208 where: bonds (distance) C4'-P energy: -68.091 bonds (distance) P-C4' energy: -65.690 flat angles C4'-P-C4' energy: -79.709 flat angles P-C4'-P energy: -53.921 tors. eta vs tors. theta energy: -98.062 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1101.112851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.112851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.592252 (E_RNA) where: Base-Base interactions energy: -734.313 where: short stacking energy: -345.905 Base-Backbone interact. energy: -0.676 local terms energy: -366.602765 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -69.991 flat angles C4'-P-C4' energy: -73.569 flat angles P-C4'-P energy: -58.468 tors. eta vs tors. theta energy: -101.187 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1036.230267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.230267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.600030 (E_RNA) where: Base-Base interactions energy: -710.981 where: short stacking energy: -324.856 Base-Backbone interact. energy: 0.101 local terms energy: -325.720302 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -65.404 flat angles P-C4'-P energy: -51.281 tors. eta vs tors. theta energy: -90.711 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1003.741938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.741938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.782577 (E_RNA) where: Base-Base interactions energy: -685.715 where: short stacking energy: -313.029 Base-Backbone interact. energy: 0.390 local terms energy: -319.457572 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -75.567 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -92.074 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1019.672328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.672328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.391327 (E_RNA) where: Base-Base interactions energy: -697.256 where: short stacking energy: -306.541 Base-Backbone interact. energy: -0.783 local terms energy: -322.352100 where: bonds (distance) C4'-P energy: -64.348 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -73.240 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -87.851 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -974.861957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.861957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.178158 (E_RNA) where: Base-Base interactions energy: -658.505 where: short stacking energy: -290.629 Base-Backbone interact. energy: -0.818 local terms energy: -316.855173 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -89.205 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -925.886030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.886030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.642766 (E_RNA) where: Base-Base interactions energy: -637.495 where: short stacking energy: -274.990 Base-Backbone interact. energy: -0.455 local terms energy: -288.693182 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -82.342 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -874.506971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.506971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.254441 (E_RNA) where: Base-Base interactions energy: -602.688 where: short stacking energy: -263.099 Base-Backbone interact. energy: -1.347 local terms energy: -273.219478 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -73.884 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -785.267916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.267916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.406673 (E_RNA) where: Base-Base interactions energy: -539.684 where: short stacking energy: -236.168 Base-Backbone interact. energy: -0.688 local terms energy: -249.034525 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -52.871 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: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1137.752561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.752561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.089076 (E_RNA) where: Base-Base interactions energy: -786.279 where: short stacking energy: -352.328 Base-Backbone interact. energy: -0.286 local terms energy: -351.523923 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -78.737 flat angles P-C4'-P energy: -50.927 tors. eta vs tors. theta energy: -105.724 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1147.110842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.110842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.462997 (E_RNA) where: Base-Base interactions energy: -785.403 where: short stacking energy: -369.748 Base-Backbone interact. energy: 1.105 local terms energy: -363.164608 where: bonds (distance) C4'-P energy: -66.068 bonds (distance) P-C4' energy: -65.941 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -55.687 tors. eta vs tors. theta energy: -100.547 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1095.728924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.728924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.226160 (E_RNA) where: Base-Base interactions energy: -738.163 where: short stacking energy: -347.697 Base-Backbone interact. energy: -0.463 local terms energy: -357.599604 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -75.206 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -110.988 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1050.119712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.119712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.639237 (E_RNA) where: Base-Base interactions energy: -733.563 where: short stacking energy: -321.929 Base-Backbone interact. energy: -0.164 local terms energy: -316.912204 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -90.762 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1015.636709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.636709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.149224 (E_RNA) where: Base-Base interactions energy: -693.463 where: short stacking energy: -311.266 Base-Backbone interact. energy: 0.082 local terms energy: -322.768867 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -62.418 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -88.319 Dist. restrs. and SS energy: 0.513 (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: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -993.461889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.461889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.708353 (E_RNA) where: Base-Base interactions energy: -689.297 where: short stacking energy: -317.144 Base-Backbone interact. energy: 2.002 local terms energy: -306.412975 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -72.419 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -79.601 Dist. restrs. and SS energy: 0.246 (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: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -936.845265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.845265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.320988 (E_RNA) where: Base-Base interactions energy: -643.327 where: short stacking energy: -281.771 Base-Backbone interact. energy: -0.703 local terms energy: -293.290532 where: bonds (distance) C4'-P energy: -60.386 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -80.515 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -946.112510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.112510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.455463 (E_RNA) where: Base-Base interactions energy: -647.490 where: short stacking energy: -288.109 Base-Backbone interact. energy: 0.794 local terms energy: -300.759759 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -84.053 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -901.689220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.689220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.123896 (E_RNA) where: Base-Base interactions energy: -603.592 where: short stacking energy: -283.887 Base-Backbone interact. energy: -0.898 local terms energy: -299.634629 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -83.639 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: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -783.918094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.918094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.406753 (E_RNA) where: Base-Base interactions energy: -550.066 where: short stacking energy: -240.522 Base-Backbone interact. energy: -0.027 local terms energy: -243.313423 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -57.380 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: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1125.437490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.437490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.874637 (E_RNA) where: Base-Base interactions energy: -771.692 where: short stacking energy: -356.167 Base-Backbone interact. energy: -0.243 local terms energy: -353.939810 where: bonds (distance) C4'-P energy: -62.669 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -99.846 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1134.821770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.821770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.452156 (E_RNA) where: Base-Base interactions energy: -778.825 where: short stacking energy: -360.469 Base-Backbone interact. energy: -1.358 local terms energy: -355.268892 where: bonds (distance) C4'-P energy: -64.746 bonds (distance) P-C4' energy: -57.442 flat angles C4'-P-C4' energy: -77.831 flat angles P-C4'-P energy: -53.457 tors. eta vs tors. theta energy: -101.793 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1092.970916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.970916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.247830 (E_RNA) where: Base-Base interactions energy: -741.803 where: short stacking energy: -356.576 Base-Backbone interact. energy: -0.723 local terms energy: -350.722100 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -63.613 flat angles C4'-P-C4' energy: -70.037 flat angles P-C4'-P energy: -47.862 tors. eta vs tors. theta energy: -108.357 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1057.255174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.255174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.460814 (E_RNA) where: Base-Base interactions energy: -747.302 where: short stacking energy: -338.457 Base-Backbone interact. energy: -0.525 local terms energy: -309.633382 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -96.826 Dist. restrs. and SS energy: 0.206 (S_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: 485 Temperature: 1.100000 Total energy: -1021.993249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.993249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.585173 (E_RNA) where: Base-Base interactions energy: -689.797 where: short stacking energy: -294.029 Base-Backbone interact. energy: 1.762 local terms energy: -334.549642 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -72.573 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -87.536 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1011.236502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.236502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.640728 (E_RNA) where: Base-Base interactions energy: -707.929 where: short stacking energy: -316.020 Base-Backbone interact. energy: 1.801 local terms energy: -306.512542 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -67.166 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -89.177 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -930.145732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.145732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.394106 (E_RNA) where: Base-Base interactions energy: -620.044 where: short stacking energy: -288.938 Base-Backbone interact. energy: -0.811 local terms energy: -310.539033 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -67.069 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -50.898 tors. eta vs tors. theta energy: -78.189 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -950.599295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.599295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.589100 (E_RNA) where: Base-Base interactions energy: -661.801 where: short stacking energy: -303.932 Base-Backbone interact. energy: -0.249 local terms energy: -289.539451 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -79.276 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -883.824944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.824944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.302015 (E_RNA) where: Base-Base interactions energy: -612.896 where: short stacking energy: -264.804 Base-Backbone interact. energy: -0.474 local terms energy: -270.931852 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -61.020 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -71.856 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -805.385394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.385394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.826926 (E_RNA) where: Base-Base interactions energy: -547.990 where: short stacking energy: -244.874 Base-Backbone interact. energy: -2.214 local terms energy: -257.623268 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -61.599 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1151.965964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.965964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.348717 (E_RNA) where: Base-Base interactions energy: -793.376 where: short stacking energy: -369.222 Base-Backbone interact. energy: -1.625 local terms energy: -357.347491 where: bonds (distance) C4'-P energy: -62.580 bonds (distance) P-C4' energy: -65.212 flat angles C4'-P-C4' energy: -71.241 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -105.568 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1105.695530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.695530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.915362 (E_RNA) where: Base-Base interactions energy: -761.917 where: short stacking energy: -333.766 Base-Backbone interact. energy: -0.734 local terms energy: -343.264339 where: bonds (distance) C4'-P energy: -69.092 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -76.296 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -97.169 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1082.123032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.123032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.602271 (E_RNA) where: Base-Base interactions energy: -748.463 where: short stacking energy: -338.975 Base-Backbone interact. energy: -0.507 local terms energy: -333.632089 where: bonds (distance) C4'-P energy: -60.152 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -65.296 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -98.369 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1056.388700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.388700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.037242 (E_RNA) where: Base-Base interactions energy: -712.941 where: short stacking energy: -342.905 Base-Backbone interact. energy: -0.365 local terms energy: -343.730789 where: bonds (distance) C4'-P energy: -60.436 bonds (distance) P-C4' energy: -60.472 flat angles C4'-P-C4' energy: -76.091 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -101.571 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1048.630142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.630142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.175528 (E_RNA) where: Base-Base interactions energy: -725.164 where: short stacking energy: -329.167 Base-Backbone interact. energy: -0.237 local terms energy: -323.775316 where: bonds (distance) C4'-P energy: -61.295 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -95.513 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -986.752809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.752809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.509749 (E_RNA) where: Base-Base interactions energy: -689.678 where: short stacking energy: -309.697 Base-Backbone interact. energy: 3.824 local terms energy: -301.656355 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -998.678945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.678945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.375399 (E_RNA) where: Base-Base interactions energy: -694.331 where: short stacking energy: -321.723 Base-Backbone interact. energy: -0.794 local terms energy: -304.250286 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -95.214 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -906.304644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.304644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.983413 (E_RNA) where: Base-Base interactions energy: -626.710 where: short stacking energy: -286.484 Base-Backbone interact. energy: -1.412 local terms energy: -278.861517 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -66.461 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -70.554 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: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -890.342224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.342224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.002620 (E_RNA) where: Base-Base interactions energy: -611.764 where: short stacking energy: -252.860 Base-Backbone interact. energy: -1.499 local terms energy: -277.740158 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -800.225746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.225746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.544935 (E_RNA) where: Base-Base interactions energy: -532.032 where: short stacking energy: -233.782 Base-Backbone interact. energy: -0.978 local terms energy: -270.534923 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1151.278941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.278941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.549805 (E_RNA) where: Base-Base interactions energy: -788.232 where: short stacking energy: -367.307 Base-Backbone interact. energy: -0.517 local terms energy: -362.800809 where: bonds (distance) C4'-P energy: -71.031 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -72.037 flat angles P-C4'-P energy: -54.474 tors. eta vs tors. theta energy: -105.730 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1113.839831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.839831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.980551 (E_RNA) where: Base-Base interactions energy: -761.062 where: short stacking energy: -342.883 Base-Backbone interact. energy: -0.664 local terms energy: -352.255463 where: bonds (distance) C4'-P energy: -71.850 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -71.562 flat angles P-C4'-P energy: -57.138 tors. eta vs tors. theta energy: -91.653 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1074.191048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.191048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.067473 (E_RNA) where: Base-Base interactions energy: -736.037 where: short stacking energy: -336.966 Base-Backbone interact. energy: -0.574 local terms energy: -338.456064 where: bonds (distance) C4'-P energy: -61.244 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -71.817 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -96.011 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1061.960758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.960758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.276310 (E_RNA) where: Base-Base interactions energy: -739.098 where: short stacking energy: -341.250 Base-Backbone interact. energy: -0.983 local terms energy: -322.196012 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -69.058 flat angles C4'-P-C4' energy: -65.213 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -91.076 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1042.214987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.214987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.217087 (E_RNA) where: Base-Base interactions energy: -707.968 where: short stacking energy: -329.027 Base-Backbone interact. energy: -1.314 local terms energy: -333.934706 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -72.121 flat angles P-C4'-P energy: -51.447 tors. eta vs tors. theta energy: -93.508 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1004.090746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.090746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.467122 (E_RNA) where: Base-Base interactions energy: -685.574 where: short stacking energy: -306.667 Base-Backbone interact. energy: -0.278 local terms energy: -318.615115 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -85.851 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -965.163816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.163816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.783462 (E_RNA) where: Base-Base interactions energy: -671.881 where: short stacking energy: -296.937 Base-Backbone interact. energy: -0.526 local terms energy: -294.375908 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -63.212 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -86.053 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -907.175860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.175860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.673150 (E_RNA) where: Base-Base interactions energy: -620.557 where: short stacking energy: -266.526 Base-Backbone interact. energy: -0.521 local terms energy: -286.595089 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -81.773 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -875.942586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.942586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.081189 (E_RNA) where: Base-Base interactions energy: -608.139 where: short stacking energy: -258.827 Base-Backbone interact. energy: -0.262 local terms energy: -268.679834 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -66.155 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -69.549 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -783.283815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.283815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.084901 (E_RNA) where: Base-Base interactions energy: -542.857 where: short stacking energy: -225.337 Base-Backbone interact. energy: -0.612 local terms energy: -243.615296 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -63.795 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: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1137.526257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.526257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.914257 (E_RNA) where: Base-Base interactions energy: -781.879 where: short stacking energy: -388.034 Base-Backbone interact. energy: -0.252 local terms energy: -355.783404 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -59.025 flat angles C4'-P-C4' energy: -73.096 flat angles P-C4'-P energy: -54.661 tors. eta vs tors. theta energy: -105.442 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1108.139914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.139914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.307010 (E_RNA) where: Base-Base interactions energy: -761.574 where: short stacking energy: -345.221 Base-Backbone interact. energy: -0.217 local terms energy: -346.516421 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -72.592 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -93.909 Dist. restrs. and SS energy: 0.167 (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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1071.362955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.362955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.420169 (E_RNA) where: Base-Base interactions energy: -723.936 where: short stacking energy: -344.160 Base-Backbone interact. energy: -0.364 local terms energy: -348.119983 where: bonds (distance) C4'-P energy: -63.016 bonds (distance) P-C4' energy: -66.649 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -95.653 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1061.502370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.502370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.333341 (E_RNA) where: Base-Base interactions energy: -719.985 where: short stacking energy: -345.376 Base-Backbone interact. energy: -0.793 local terms energy: -341.555101 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -62.758 flat angles C4'-P-C4' energy: -75.984 flat angles P-C4'-P energy: -49.579 tors. eta vs tors. theta energy: -96.483 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1044.710590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.710590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.064891 (E_RNA) where: Base-Base interactions energy: -706.555 where: short stacking energy: -323.097 Base-Backbone interact. energy: -1.053 local terms energy: -337.456537 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -68.747 flat angles P-C4'-P energy: -52.779 tors. eta vs tors. theta energy: -94.777 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1020.062625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.062625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.826767 (E_RNA) where: Base-Base interactions energy: -706.241 where: short stacking energy: -316.684 Base-Backbone interact. energy: 1.611 local terms energy: -316.197025 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -65.521 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -86.122 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -965.088343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.088343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.798556 (E_RNA) where: Base-Base interactions energy: -676.470 where: short stacking energy: -301.911 Base-Backbone interact. energy: -2.023 local terms energy: -287.305669 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -86.126 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -915.132462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.132462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.112842 (E_RNA) where: Base-Base interactions energy: -644.326 where: short stacking energy: -270.280 Base-Backbone interact. energy: -0.869 local terms energy: -272.917668 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: 2.980 (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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -865.213170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.213170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.713885 (E_RNA) where: Base-Base interactions energy: -585.023 where: short stacking energy: -260.826 Base-Backbone interact. energy: -0.089 local terms energy: -281.601175 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -75.028 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -759.197131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.197131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.151034 (E_RNA) where: Base-Base interactions energy: -511.362 where: short stacking energy: -220.650 Base-Backbone interact. energy: -0.669 local terms energy: -259.119500 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 11.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1130.659612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.659612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.918501 (E_RNA) where: Base-Base interactions energy: -772.089 where: short stacking energy: -371.179 Base-Backbone interact. energy: -1.046 local terms energy: -357.783470 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -61.999 flat angles C4'-P-C4' energy: -75.983 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -104.159 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1113.862796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.862796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.230606 (E_RNA) where: Base-Base interactions energy: -759.864 where: short stacking energy: -340.870 Base-Backbone interact. energy: 2.247 local terms energy: -356.613941 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -70.929 flat angles C4'-P-C4' energy: -66.515 flat angles P-C4'-P energy: -56.956 tors. eta vs tors. theta energy: -100.757 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1067.419512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.419512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.873227 (E_RNA) where: Base-Base interactions energy: -728.828 where: short stacking energy: -342.706 Base-Backbone interact. energy: -0.600 local terms energy: -338.444759 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -67.554 flat angles C4'-P-C4' energy: -69.184 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -96.513 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1048.677768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.677768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.398662 (E_RNA) where: Base-Base interactions energy: -717.763 where: short stacking energy: -329.010 Base-Backbone interact. energy: -0.766 local terms energy: -330.870167 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -60.298 flat angles C4'-P-C4' energy: -76.227 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -95.355 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1057.737815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.737815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.501471 (E_RNA) where: Base-Base interactions energy: -727.592 where: short stacking energy: -325.503 Base-Backbone interact. energy: -0.965 local terms energy: -329.944688 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -70.757 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -91.297 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1000.232602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.232602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.840757 (E_RNA) where: Base-Base interactions energy: -682.584 where: short stacking energy: -309.321 Base-Backbone interact. energy: -0.645 local terms energy: -317.611346 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -70.739 flat angles P-C4'-P energy: -52.106 tors. eta vs tors. theta energy: -84.648 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -975.937700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.937700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.518242 (E_RNA) where: Base-Base interactions energy: -670.498 where: short stacking energy: -303.987 Base-Backbone interact. energy: -1.112 local terms energy: -304.908453 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -90.334 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -883.972166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.972166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.363659 (E_RNA) where: Base-Base interactions energy: -606.742 where: short stacking energy: -257.878 Base-Backbone interact. energy: -0.927 local terms energy: -278.694901 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -73.981 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: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -874.990810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.990810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.292288 (E_RNA) where: Base-Base interactions energy: -608.430 where: short stacking energy: -251.813 Base-Backbone interact. energy: 0.462 local terms energy: -268.324305 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -769.432824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.432824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.599988 (E_RNA) where: Base-Base interactions energy: -535.789 where: short stacking energy: -218.872 Base-Backbone interact. energy: -0.135 local terms energy: -234.675723 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1163.673379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.673379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.273036 (E_RNA) where: Base-Base interactions energy: -791.844 where: short stacking energy: -384.104 Base-Backbone interact. energy: -1.337 local terms energy: -371.092058 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -72.765 flat angles C4'-P-C4' energy: -77.215 flat angles P-C4'-P energy: -52.858 tors. eta vs tors. theta energy: -109.306 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1108.247131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.247131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.899116 (E_RNA) where: Base-Base interactions energy: -742.129 where: short stacking energy: -354.564 Base-Backbone interact. energy: 0.796 local terms energy: -367.566728 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -69.966 flat angles C4'-P-C4' energy: -76.342 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -104.808 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1097.737898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.737898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.428291 (E_RNA) where: Base-Base interactions energy: -734.976 where: short stacking energy: -348.406 Base-Backbone interact. energy: -0.700 local terms energy: -362.751729 where: bonds (distance) C4'-P energy: -63.244 bonds (distance) P-C4' energy: -63.841 flat angles C4'-P-C4' energy: -77.599 flat angles P-C4'-P energy: -54.445 tors. eta vs tors. theta energy: -103.623 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1046.324000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.324000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.034841 (E_RNA) where: Base-Base interactions energy: -727.475 where: short stacking energy: -349.401 Base-Backbone interact. energy: -0.992 local terms energy: -318.567239 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -70.514 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -102.406 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1013.963351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.963351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.429035 (E_RNA) where: Base-Base interactions energy: -709.193 where: short stacking energy: -341.310 Base-Backbone interact. energy: 1.651 local terms energy: -306.887411 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -94.655 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1010.965564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.965564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.734967 (E_RNA) where: Base-Base interactions energy: -708.682 where: short stacking energy: -325.789 Base-Backbone interact. energy: -0.243 local terms energy: -302.810316 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -93.009 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -967.325977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.325977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.353786 (E_RNA) where: Base-Base interactions energy: -636.628 where: short stacking energy: -293.851 Base-Backbone interact. energy: -0.292 local terms energy: -331.434125 where: bonds (distance) C4'-P energy: -67.202 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -67.460 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -80.306 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: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -928.198702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.198702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.236094 (E_RNA) where: Base-Base interactions energy: -644.135 where: short stacking energy: -276.808 Base-Backbone interact. energy: 1.067 local terms energy: -286.167940 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -77.993 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -879.506480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.506480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.278073 (E_RNA) where: Base-Base interactions energy: -625.580 where: short stacking energy: -277.670 Base-Backbone interact. energy: -1.489 local terms energy: -253.209551 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -770.072979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.072979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.181580 (E_RNA) where: Base-Base interactions energy: -528.256 where: short stacking energy: -231.257 Base-Backbone interact. energy: -0.191 local terms energy: -247.733794 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1157.178778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.178778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.294633 (E_RNA) where: Base-Base interactions energy: -790.194 where: short stacking energy: -369.568 Base-Backbone interact. energy: 0.567 local terms energy: -368.667402 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -80.208 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -104.858 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1105.940263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.940263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.075179 (E_RNA) where: Base-Base interactions energy: -759.781 where: short stacking energy: -353.586 Base-Backbone interact. energy: -1.678 local terms energy: -344.616100 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -76.275 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -99.073 Dist. restrs. and SS energy: 0.135 (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: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1076.836001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.836001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.639287 (E_RNA) where: Base-Base interactions energy: -738.564 where: short stacking energy: -346.981 Base-Backbone interact. energy: -1.634 local terms energy: -337.441083 where: bonds (distance) C4'-P energy: -63.466 bonds (distance) P-C4' energy: -66.305 flat angles C4'-P-C4' energy: -66.857 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -93.578 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1054.451278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.451278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.377581 (E_RNA) where: Base-Base interactions energy: -722.698 where: short stacking energy: -332.342 Base-Backbone interact. energy: -0.073 local terms energy: -332.605780 where: bonds (distance) C4'-P energy: -60.247 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -71.524 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -96.279 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1029.964476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.964476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.381603 (E_RNA) where: Base-Base interactions energy: -704.409 where: short stacking energy: -324.173 Base-Backbone interact. energy: -1.105 local terms energy: -324.868201 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -100.678 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1007.937063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.937063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.604362 (E_RNA) where: Base-Base interactions energy: -704.859 where: short stacking energy: -328.868 Base-Backbone interact. energy: 0.208 local terms energy: -303.953089 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -94.338 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -964.978540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.978540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.601384 (E_RNA) where: Base-Base interactions energy: -689.057 where: short stacking energy: -310.906 Base-Backbone interact. energy: -1.009 local terms energy: -275.535523 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -84.141 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -896.178815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.178815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.081427 (E_RNA) where: Base-Base interactions energy: -628.486 where: short stacking energy: -258.932 Base-Backbone interact. energy: -1.664 local terms energy: -266.930869 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -68.371 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -931.363428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.363428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.378863 (E_RNA) where: Base-Base interactions energy: -635.230 where: short stacking energy: -300.312 Base-Backbone interact. energy: -0.502 local terms energy: -298.646425 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -48.544 tors. eta vs tors. theta energy: -85.237 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -784.599044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.599044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.941391 (E_RNA) where: Base-Base interactions energy: -535.963 where: short stacking energy: -245.968 Base-Backbone interact. energy: -0.430 local terms energy: -252.548204 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1149.932377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.932377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.221072 (E_RNA) where: Base-Base interactions energy: -790.183 where: short stacking energy: -358.038 Base-Backbone interact. energy: 0.184 local terms energy: -360.221685 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -63.935 flat angles C4'-P-C4' energy: -74.383 flat angles P-C4'-P energy: -56.137 tors. eta vs tors. theta energy: -104.221 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1109.182441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.182441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.917280 (E_RNA) where: Base-Base interactions energy: -759.140 where: short stacking energy: -362.819 Base-Backbone interact. energy: -0.180 local terms energy: -350.596666 where: bonds (distance) C4'-P energy: -57.542 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -73.838 flat angles P-C4'-P energy: -57.151 tors. eta vs tors. theta energy: -103.165 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1076.798524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.798524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.346252 (E_RNA) where: Base-Base interactions energy: -731.594 where: short stacking energy: -333.915 Base-Backbone interact. energy: -0.316 local terms energy: -345.435715 where: bonds (distance) C4'-P energy: -64.113 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -72.581 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -97.091 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1057.986623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.986623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.715930 (E_RNA) where: Base-Base interactions energy: -708.169 where: short stacking energy: -331.644 Base-Backbone interact. energy: -0.396 local terms energy: -350.151298 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -83.192 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -87.389 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1037.919744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.919744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.407396 (E_RNA) where: Base-Base interactions energy: -700.636 where: short stacking energy: -323.309 Base-Backbone interact. energy: -1.888 local terms energy: -335.883066 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -71.762 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -92.220 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1017.154409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.154409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.624889 (E_RNA) where: Base-Base interactions energy: -691.467 where: short stacking energy: -318.657 Base-Backbone interact. energy: -0.704 local terms energy: -325.454468 where: bonds (distance) C4'-P energy: -64.078 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -97.798 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -944.750659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.750659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.204553 (E_RNA) where: Base-Base interactions energy: -638.237 where: short stacking energy: -285.326 Base-Backbone interact. energy: -0.002 local terms energy: -306.965520 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -52.474 tors. eta vs tors. theta energy: -81.718 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -972.876349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.876349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.756044 (E_RNA) where: Base-Base interactions energy: -665.012 where: short stacking energy: -298.788 Base-Backbone interact. energy: -1.393 local terms energy: -307.350409 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -54.533 tors. eta vs tors. theta energy: -80.617 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -902.609113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.609113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.016181 (E_RNA) where: Base-Base interactions energy: -610.055 where: short stacking energy: -266.360 Base-Backbone interact. energy: -0.835 local terms energy: -293.126567 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -50.527 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -756.294036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.294036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.690549 (E_RNA) where: Base-Base interactions energy: -510.932 where: short stacking energy: -222.409 Base-Backbone interact. energy: 0.766 local terms energy: -250.523925 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1156.847930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.847930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.206620 (E_RNA) where: Base-Base interactions energy: -776.357 where: short stacking energy: -366.893 Base-Backbone interact. energy: -0.571 local terms energy: -380.278928 where: bonds (distance) C4'-P energy: -67.278 bonds (distance) P-C4' energy: -69.781 flat angles C4'-P-C4' energy: -79.071 flat angles P-C4'-P energy: -54.789 tors. eta vs tors. theta energy: -109.361 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1113.709586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.709586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.636518 (E_RNA) where: Base-Base interactions energy: -759.708 where: short stacking energy: -374.728 Base-Backbone interact. energy: -1.194 local terms energy: -353.734478 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -72.723 flat angles P-C4'-P energy: -53.167 tors. eta vs tors. theta energy: -104.047 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1077.998719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.998719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.786190 (E_RNA) where: Base-Base interactions energy: -735.145 where: short stacking energy: -342.029 Base-Backbone interact. energy: -0.421 local terms energy: -343.219641 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -67.865 flat angles C4'-P-C4' energy: -71.612 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -103.884 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1074.576317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.576317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.388087 (E_RNA) where: Base-Base interactions energy: -729.773 where: short stacking energy: -345.413 Base-Backbone interact. energy: -0.632 local terms energy: -344.983178 where: bonds (distance) C4'-P energy: -65.793 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -52.304 tors. eta vs tors. theta energy: -98.147 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1028.704784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.704784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.317161 (E_RNA) where: Base-Base interactions energy: -711.184 where: short stacking energy: -320.158 Base-Backbone interact. energy: -0.191 local terms energy: -317.942539 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -53.258 tors. eta vs tors. theta energy: -88.553 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1004.812242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.812242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.073248 (E_RNA) where: Base-Base interactions energy: -703.805 where: short stacking energy: -328.662 Base-Backbone interact. energy: 0.735 local terms energy: -302.003632 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -68.796 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -93.466 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -957.595126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.595126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.018606 (E_RNA) where: Base-Base interactions energy: -661.034 where: short stacking energy: -293.463 Base-Backbone interact. energy: -0.586 local terms energy: -296.399372 where: bonds (distance) C4'-P energy: -59.523 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -68.851 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -84.186 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -951.724790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.724790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.446820 (E_RNA) where: Base-Base interactions energy: -648.664 where: short stacking energy: -284.509 Base-Backbone interact. energy: -1.269 local terms energy: -302.513337 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -86.585 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -883.288411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.288411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.264121 (E_RNA) where: Base-Base interactions energy: -625.720 where: short stacking energy: -242.009 Base-Backbone interact. energy: -1.290 local terms energy: -259.253623 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -67.393 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: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -745.953964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.953964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.956095 (E_RNA) where: Base-Base interactions energy: -495.827 where: short stacking energy: -223.192 Base-Backbone interact. energy: -0.450 local terms energy: -254.678902 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -60.002 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) out arg RESULTS//1/ENST00000581360-a12e6c0a_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1159.596788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.596788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.254706 (E_RNA) where: Base-Base interactions energy: -789.626 where: short stacking energy: -369.642 Base-Backbone interact. energy: -1.040 local terms energy: -369.588457 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -70.204 flat angles C4'-P-C4' energy: -74.465 flat angles P-C4'-P energy: -55.684 tors. eta vs tors. theta energy: -106.438 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1082.422870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.422870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.968513 (E_RNA) where: Base-Base interactions energy: -746.540 where: short stacking energy: -330.951 Base-Backbone interact. energy: 0.461 local terms energy: -336.889225 where: bonds (distance) C4'-P energy: -71.447 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -66.366 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -95.240 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1093.773290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.773290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.399916 (E_RNA) where: Base-Base interactions energy: -753.763 where: short stacking energy: -356.690 Base-Backbone interact. energy: -1.083 local terms energy: -339.554595 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -75.893 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -100.702 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1037.406453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.406453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.885485 (E_RNA) where: Base-Base interactions energy: -722.824 where: short stacking energy: -323.572 Base-Backbone interact. energy: -0.626 local terms energy: -314.435681 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -70.806 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -89.530 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1043.816713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.816713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.709346 (E_RNA) where: Base-Base interactions energy: -716.067 where: short stacking energy: -321.071 Base-Backbone interact. energy: -0.668 local terms energy: -327.974505 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -62.426 flat angles C4'-P-C4' energy: -66.699 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -93.983 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1005.574285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.574285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.070273 (E_RNA) where: Base-Base interactions energy: -696.774 where: short stacking energy: -311.841 Base-Backbone interact. energy: -1.762 local terms energy: -307.534590 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -63.044 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -51.063 tors. eta vs tors. theta energy: -90.066 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -968.193135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.193135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.790847 (E_RNA) where: Base-Base interactions energy: -661.239 where: short stacking energy: -295.616 Base-Backbone interact. energy: -0.822 local terms energy: -306.729282 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -48.182 tors. eta vs tors. theta energy: -83.296 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -937.496353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.496353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.234504 (E_RNA) where: Base-Base interactions energy: -659.220 where: short stacking energy: -270.611 Base-Backbone interact. energy: -0.457 local terms energy: -278.558251 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -70.625 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -896.817339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.817339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.102539 (E_RNA) where: Base-Base interactions energy: -617.163 where: short stacking energy: -279.680 Base-Backbone interact. energy: 1.825 local terms energy: -284.764271 where: bonds (distance) C4'-P energy: -57.839 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -754.479806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.479806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.720611 (E_RNA) where: Base-Base interactions energy: -516.504 where: short stacking energy: -217.925 Base-Backbone interact. energy: 1.160 local terms energy: -244.377485 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -57.940 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1145.912794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.912794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.259447 (E_RNA) where: Base-Base interactions energy: -776.159 where: short stacking energy: -360.941 Base-Backbone interact. energy: -1.082 local terms energy: -369.018578 where: bonds (distance) C4'-P energy: -59.683 bonds (distance) P-C4' energy: -73.356 flat angles C4'-P-C4' energy: -76.863 flat angles P-C4'-P energy: -52.780 tors. eta vs tors. theta energy: -106.337 Dist. restrs. and SS energy: 0.347 (S_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: 495 Temperature: 0.950000 Total energy: -1095.569054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.569054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.423163 (E_RNA) where: Base-Base interactions energy: -755.615 where: short stacking energy: -339.217 Base-Backbone interact. energy: -1.295 local terms energy: -339.513131 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -68.927 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -55.236 tors. eta vs tors. theta energy: -97.695 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1086.061600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.061600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.823342 (E_RNA) where: Base-Base interactions energy: -742.482 where: short stacking energy: -345.315 Base-Backbone interact. energy: -1.279 local terms energy: -343.062326 where: bonds (distance) C4'-P energy: -58.952 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -100.903 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1082.998764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.998764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.534586 (E_RNA) where: Base-Base interactions energy: -744.546 where: short stacking energy: -349.676 Base-Backbone interact. energy: -0.380 local terms energy: -338.609020 where: bonds (distance) C4'-P energy: -60.518 bonds (distance) P-C4' energy: -58.616 flat angles C4'-P-C4' energy: -72.924 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -101.301 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1034.245625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.245625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.090838 (E_RNA) where: Base-Base interactions energy: -701.160 where: short stacking energy: -326.326 Base-Backbone interact. energy: 0.738 local terms energy: -334.668933 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -66.895 flat angles C4'-P-C4' energy: -70.656 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -88.999 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -961.914635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.914635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.824655 (E_RNA) where: Base-Base interactions energy: -667.703 where: short stacking energy: -295.456 Base-Backbone interact. energy: -0.476 local terms energy: -294.645369 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -63.297 flat angles P-C4'-P energy: -48.583 tors. eta vs tors. theta energy: -77.165 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -988.613374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.613374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.071778 (E_RNA) where: Base-Base interactions energy: -698.225 where: short stacking energy: -306.649 Base-Backbone interact. energy: 2.315 local terms energy: -293.161402 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -87.682 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -959.005531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.005531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.817239 (E_RNA) where: Base-Base interactions energy: -688.950 where: short stacking energy: -307.473 Base-Backbone interact. energy: 1.995 local terms energy: -272.862525 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -79.738 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -916.068150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.068150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.344970 (E_RNA) where: Base-Base interactions energy: -625.561 where: short stacking energy: -282.372 Base-Backbone interact. energy: 4.467 local terms energy: -296.250764 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -78.658 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -758.293026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.293026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.317185 (E_RNA) where: Base-Base interactions energy: -537.939 where: short stacking energy: -227.861 Base-Backbone interact. energy: 0.910 local terms energy: -226.288968 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1152.506261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.506261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.797167 (E_RNA) where: Base-Base interactions energy: -783.122 where: short stacking energy: -359.344 Base-Backbone interact. energy: -1.491 local terms energy: -368.184148 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -68.533 flat angles C4'-P-C4' energy: -73.476 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -108.766 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1112.859504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.859504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.670385 (E_RNA) where: Base-Base interactions energy: -752.885 where: short stacking energy: -355.930 Base-Backbone interact. energy: -0.468 local terms energy: -360.317302 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -60.139 flat angles C4'-P-C4' energy: -73.168 flat angles P-C4'-P energy: -52.971 tors. eta vs tors. theta energy: -107.485 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1107.942580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.942580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.367725 (E_RNA) where: Base-Base interactions energy: -765.721 where: short stacking energy: -358.867 Base-Backbone interact. energy: -0.311 local terms energy: -342.335157 where: bonds (distance) C4'-P energy: -58.517 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -106.915 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1073.794150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.794150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.391042 (E_RNA) where: Base-Base interactions energy: -725.243 where: short stacking energy: -339.771 Base-Backbone interact. energy: -0.269 local terms energy: -348.879537 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -62.699 flat angles C4'-P-C4' energy: -75.212 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -99.522 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1027.199364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.199364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.739854 (E_RNA) where: Base-Base interactions energy: -704.738 where: short stacking energy: -322.014 Base-Backbone interact. energy: -2.144 local terms energy: -320.858392 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -94.275 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1005.854172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.854172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.676626 (E_RNA) where: Base-Base interactions energy: -692.436 where: short stacking energy: -321.045 Base-Backbone interact. energy: 0.875 local terms energy: -315.116072 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -71.037 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -89.152 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -987.931233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.931233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.887829 (E_RNA) where: Base-Base interactions energy: -684.519 where: short stacking energy: -319.413 Base-Backbone interact. energy: 0.759 local terms energy: -305.128132 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -88.523 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -968.293108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.293108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.171460 (E_RNA) where: Base-Base interactions energy: -665.177 where: short stacking energy: -301.352 Base-Backbone interact. energy: 1.122 local terms energy: -305.116183 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -97.059 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -774.688230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.688230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.733355 (E_RNA) where: Base-Base interactions energy: -519.498 where: short stacking energy: -218.898 Base-Backbone interact. energy: -1.390 local terms energy: -255.845962 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -850.466539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.466539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.527088 (E_RNA) where: Base-Base interactions energy: -576.617 where: short stacking energy: -260.392 Base-Backbone interact. energy: 2.357 local terms energy: -277.266907 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -70.381 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -70.995 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1153.542848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.542848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.027602 (E_RNA) where: Base-Base interactions energy: -783.538 where: short stacking energy: -369.385 Base-Backbone interact. energy: -1.176 local terms energy: -369.313574 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -71.492 flat angles C4'-P-C4' energy: -73.002 flat angles P-C4'-P energy: -51.723 tors. eta vs tors. theta energy: -114.182 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1106.120842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.120842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.447295 (E_RNA) where: Base-Base interactions energy: -771.342 where: short stacking energy: -348.231 Base-Backbone interact. energy: -0.294 local terms energy: -334.811222 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -47.787 tors. eta vs tors. theta energy: -96.319 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1095.886711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.886711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.541806 (E_RNA) where: Base-Base interactions energy: -743.367 where: short stacking energy: -349.695 Base-Backbone interact. energy: 0.935 local terms energy: -354.109657 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -66.650 flat angles C4'-P-C4' energy: -76.402 flat angles P-C4'-P energy: -55.405 tors. eta vs tors. theta energy: -95.932 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1041.181812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.181812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.480414 (E_RNA) where: Base-Base interactions energy: -706.285 where: short stacking energy: -326.239 Base-Backbone interact. energy: -0.441 local terms energy: -334.754490 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -72.480 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -97.680 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1018.686197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.686197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.201645 (E_RNA) where: Base-Base interactions energy: -694.835 where: short stacking energy: -310.682 Base-Backbone interact. energy: 0.020 local terms energy: -324.386980 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -68.036 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -94.091 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1022.088557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.088557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.372550 (E_RNA) where: Base-Base interactions energy: -681.531 where: short stacking energy: -321.215 Base-Backbone interact. energy: -1.899 local terms energy: -339.942303 where: bonds (distance) C4'-P energy: -60.498 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -49.937 tors. eta vs tors. theta energy: -94.978 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -993.501643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.501643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.081503 (E_RNA) where: Base-Base interactions energy: -683.649 where: short stacking energy: -309.072 Base-Backbone interact. energy: -0.386 local terms energy: -310.046846 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -91.653 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -973.736931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.736931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.133050 (E_RNA) where: Base-Base interactions energy: -667.931 where: short stacking energy: -303.913 Base-Backbone interact. energy: -1.383 local terms energy: -304.818850 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -91.435 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -794.571405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.571405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.540188 (E_RNA) where: Base-Base interactions energy: -523.191 where: short stacking energy: -242.094 Base-Backbone interact. energy: -0.373 local terms energy: -276.976583 where: bonds (distance) C4'-P energy: -58.419 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 5.969 (S_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: 497 Temperature: 1.350000 Total energy: -845.454168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.454168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.174464 (E_RNA) where: Base-Base interactions energy: -596.398 where: short stacking energy: -246.758 Base-Backbone interact. energy: 0.446 local terms energy: -250.222341 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -60.508 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1152.233987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.233987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.719126 (E_RNA) where: Base-Base interactions energy: -787.503 where: short stacking energy: -356.493 Base-Backbone interact. energy: -0.272 local terms energy: -364.944722 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -67.397 flat angles C4'-P-C4' energy: -80.471 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -107.803 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1104.872220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.872220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.260896 (E_RNA) where: Base-Base interactions energy: -744.877 where: short stacking energy: -337.892 Base-Backbone interact. energy: 1.895 local terms energy: -362.278109 where: bonds (distance) C4'-P energy: -65.320 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -79.386 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -97.048 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1065.605407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.605407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.133210 (E_RNA) where: Base-Base interactions energy: -743.868 where: short stacking energy: -357.927 Base-Backbone interact. energy: -0.272 local terms energy: -321.992988 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -65.312 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -95.933 Dist. restrs. and SS energy: 0.528 (S_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: 498 Temperature: 1.050000 Total energy: -1041.234799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.234799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.729711 (E_RNA) where: Base-Base interactions energy: -714.506 where: short stacking energy: -331.975 Base-Backbone interact. energy: 0.200 local terms energy: -327.423120 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -72.337 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -93.045 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1022.497885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.497885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.722117 (E_RNA) where: Base-Base interactions energy: -703.185 where: short stacking energy: -300.311 Base-Backbone interact. energy: -0.482 local terms energy: -321.054627 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -89.255 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1010.417084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.417084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.936075 (E_RNA) where: Base-Base interactions energy: -699.589 where: short stacking energy: -308.676 Base-Backbone interact. energy: -0.143 local terms energy: -312.204095 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -71.820 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -78.900 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: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -981.955859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.955859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.614209 (E_RNA) where: Base-Base interactions energy: -687.567 where: short stacking energy: -307.545 Base-Backbone interact. energy: -0.864 local terms energy: -294.183753 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -89.117 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -949.442093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.442093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.075151 (E_RNA) where: Base-Base interactions energy: -662.638 where: short stacking energy: -298.246 Base-Backbone interact. energy: -1.440 local terms energy: -285.996995 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -80.248 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -850.662795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.662795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.332005 (E_RNA) where: Base-Base interactions energy: -574.029 where: short stacking energy: -249.568 Base-Backbone interact. energy: -0.362 local terms energy: -276.940274 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -808.700624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.700624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.807514 (E_RNA) where: Base-Base interactions energy: -541.219 where: short stacking energy: -221.497 Base-Backbone interact. energy: -0.501 local terms energy: -269.087332 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -57.109 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1160.450524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.450524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.201794 (E_RNA) where: Base-Base interactions energy: -784.600 where: short stacking energy: -370.576 Base-Backbone interact. energy: -1.009 local terms energy: -375.592919 where: bonds (distance) C4'-P energy: -68.852 bonds (distance) P-C4' energy: -72.401 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -54.409 tors. eta vs tors. theta energy: -104.900 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1105.700276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.700276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.578327 (E_RNA) where: Base-Base interactions energy: -759.730 where: short stacking energy: -359.371 Base-Backbone interact. energy: 0.041 local terms energy: -346.889952 where: bonds (distance) C4'-P energy: -60.975 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -53.276 tors. eta vs tors. theta energy: -109.988 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1066.710279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.710279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.101178 (E_RNA) where: Base-Base interactions energy: -723.386 where: short stacking energy: -326.214 Base-Backbone interact. energy: -0.289 local terms energy: -343.426109 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -73.052 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -98.460 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1044.198183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.198183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.939308 (E_RNA) where: Base-Base interactions energy: -726.983 where: short stacking energy: -341.285 Base-Backbone interact. energy: -0.301 local terms energy: -317.655050 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -69.304 flat angles P-C4'-P energy: -49.256 tors. eta vs tors. theta energy: -101.470 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -983.590460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.590460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.738083 (E_RNA) where: Base-Base interactions energy: -672.060 where: short stacking energy: -320.611 Base-Backbone interact. energy: 2.570 local terms energy: -314.248161 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -86.293 Dist. restrs. and SS energy: 0.148 (S_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: 499 Temperature: 1.150000 Total energy: -986.497679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.497679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.051980 (E_RNA) where: Base-Base interactions energy: -675.055 where: short stacking energy: -276.932 Base-Backbone interact. energy: -0.776 local terms energy: -311.221304 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -65.317 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -82.692 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -994.214288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.214288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.953066 (E_RNA) where: Base-Base interactions energy: -687.326 where: short stacking energy: -325.703 Base-Backbone interact. energy: -0.665 local terms energy: -306.961801 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -63.926 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -97.556 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -928.048077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.048077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.653273 (E_RNA) where: Base-Base interactions energy: -644.876 where: short stacking energy: -291.630 Base-Backbone interact. energy: -0.265 local terms energy: -283.511750 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -89.803 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -923.506249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.506249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.344869 (E_RNA) where: Base-Base interactions energy: -633.299 where: short stacking energy: -290.658 Base-Backbone interact. energy: 0.838 local terms energy: -291.883648 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -79.544 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -768.222426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.222426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.220048 (E_RNA) where: Base-Base interactions energy: -522.898 where: short stacking energy: -214.872 Base-Backbone interact. energy: 1.406 local terms energy: -249.727835 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1143.157495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.157495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.317437 (E_RNA) where: Base-Base interactions energy: -766.288 where: short stacking energy: -358.338 Base-Backbone interact. energy: 0.742 local terms energy: -377.771952 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -70.624 flat angles C4'-P-C4' energy: -75.880 flat angles P-C4'-P energy: -52.306 tors. eta vs tors. theta energy: -100.944 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1130.064979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.064979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.277009 (E_RNA) where: Base-Base interactions energy: -767.164 where: short stacking energy: -356.434 Base-Backbone interact. energy: -0.758 local terms energy: -362.354306 where: bonds (distance) C4'-P energy: -68.474 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -77.430 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -102.950 Dist. restrs. and SS energy: 0.212 (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: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1082.816745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.816745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.578281 (E_RNA) where: Base-Base interactions energy: -747.993 where: short stacking energy: -341.028 Base-Backbone interact. energy: -0.614 local terms energy: -334.971530 where: bonds (distance) C4'-P energy: -63.215 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -74.965 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -98.109 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1043.200708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.200708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.072416 (E_RNA) where: Base-Base interactions energy: -717.796 where: short stacking energy: -317.810 Base-Backbone interact. energy: 0.687 local terms energy: -326.962953 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -57.138 tors. eta vs tors. theta energy: -91.314 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1055.197863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.197863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.634318 (E_RNA) where: Base-Base interactions energy: -720.475 where: short stacking energy: -326.293 Base-Backbone interact. energy: 2.400 local terms energy: -337.559468 where: bonds (distance) C4'-P energy: -63.369 bonds (distance) P-C4' energy: -63.240 flat angles C4'-P-C4' energy: -68.901 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -88.208 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -999.830595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.830595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.599758 (E_RNA) where: Base-Base interactions energy: -681.446 where: short stacking energy: -327.579 Base-Backbone interact. energy: -0.429 local terms energy: -318.725436 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -97.794 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -924.397061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.397061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.636399 (E_RNA) where: Base-Base interactions energy: -635.486 where: short stacking energy: -260.847 Base-Backbone interact. energy: -0.851 local terms energy: -288.299500 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -951.263585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.263585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.118555 (E_RNA) where: Base-Base interactions energy: -674.045 where: short stacking energy: -287.655 Base-Backbone interact. energy: -1.009 local terms energy: -279.065221 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -76.324 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -930.409310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.409310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.445025 (E_RNA) where: Base-Base interactions energy: -627.397 where: short stacking energy: -275.498 Base-Backbone interact. energy: -0.390 local terms energy: -303.658720 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -60.098 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -81.415 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -766.484379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.484379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.225519 (E_RNA) where: Base-Base interactions energy: -520.874 where: short stacking energy: -212.686 Base-Backbone interact. energy: 3.433 local terms energy: -250.784502 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -57.411 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1141.033088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.033088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.633706 (E_RNA) where: Base-Base interactions energy: -779.461 where: short stacking energy: -362.446 Base-Backbone interact. energy: -0.595 local terms energy: -361.577271 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -78.437 flat angles P-C4'-P energy: -54.616 tors. eta vs tors. theta energy: -103.304 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1113.902275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.902275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.566567 (E_RNA) where: Base-Base interactions energy: -747.649 where: short stacking energy: -356.227 Base-Backbone interact. energy: -0.357 local terms energy: -366.560096 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -69.992 flat angles C4'-P-C4' energy: -76.421 flat angles P-C4'-P energy: -54.634 tors. eta vs tors. theta energy: -99.844 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1074.858989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.858989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.141097 (E_RNA) where: Base-Base interactions energy: -724.716 where: short stacking energy: -327.946 Base-Backbone interact. energy: -0.529 local terms energy: -349.896129 where: bonds (distance) C4'-P energy: -61.703 bonds (distance) P-C4' energy: -66.711 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -54.070 tors. eta vs tors. theta energy: -93.965 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1065.148693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.148693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.549016 (E_RNA) where: Base-Base interactions energy: -737.804 where: short stacking energy: -326.297 Base-Backbone interact. energy: -0.633 local terms energy: -327.112599 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -68.193 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -96.180 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1045.858721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.858721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.768528 (E_RNA) where: Base-Base interactions energy: -725.572 where: short stacking energy: -319.278 Base-Backbone interact. energy: -0.756 local terms energy: -320.441321 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -97.021 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -966.875409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.875409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.402568 (E_RNA) where: Base-Base interactions energy: -655.370 where: short stacking energy: -287.421 Base-Backbone interact. energy: -0.922 local terms energy: -311.110398 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -70.394 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -81.795 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -976.579203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.579203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.063020 (E_RNA) where: Base-Base interactions energy: -673.750 where: short stacking energy: -297.779 Base-Backbone interact. energy: 1.519 local terms energy: -304.831612 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -64.968 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -92.274 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -925.007518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.007518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.665435 (E_RNA) where: Base-Base interactions energy: -632.701 where: short stacking energy: -286.746 Base-Backbone interact. energy: -0.265 local terms energy: -293.699043 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -83.912 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: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -912.821979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.821979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.062571 (E_RNA) where: Base-Base interactions energy: -624.820 where: short stacking energy: -284.660 Base-Backbone interact. energy: -1.051 local terms energy: -288.191726 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -78.867 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -799.448186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.448186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.112563 (E_RNA) where: Base-Base interactions energy: -550.655 where: short stacking energy: -214.210 Base-Backbone interact. energy: -0.536 local terms energy: -251.921343 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -63.249 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 53303177 moves confirmed later: 59824621 all moves confirmed: 113127798 percent of confirmed moves: 14.140975 current total energy: -1052.382220 recalc. total energy: -1052.382220 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 56873678 moves confirmed later: 64738714 all moves confirmed: 121612392 percent of confirmed moves: 15.201549 current total energy: -1012.676947 recalc. total energy: -1012.676947 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 53507899 moves confirmed later: 60018168 all moves confirmed: 113526067 percent of confirmed moves: 14.190758 current total energy: -1026.032818 recalc. total energy: -1026.032818 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 58481010 moves confirmed later: 66903696 all moves confirmed: 125384706 percent of confirmed moves: 15.673088 current total energy: -992.124457 recalc. total energy: -992.124457 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 52178995 moves confirmed later: 58106089 all moves confirmed: 110285084 percent of confirmed moves: 13.785635 current total energy: -967.831948 recalc. total energy: -967.831948 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 52873560 moves confirmed later: 59071783 all moves confirmed: 111945343 percent of confirmed moves: 13.993168 current total energy: -916.550137 recalc. total energy: -916.550137 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 53307247 moves confirmed later: 59771196 all moves confirmed: 113078443 percent of confirmed moves: 14.134805 current total energy: -847.854566 recalc. total energy: -847.854566 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 49541135 moves confirmed later: 54377146 all moves confirmed: 103918281 percent of confirmed moves: 12.989785 current total energy: -862.741752 recalc. total energy: -862.741752 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 56129881 moves confirmed later: 63800324 all moves confirmed: 119930205 percent of confirmed moves: 14.991276 current total energy: -838.294438 recalc. total energy: -838.294438 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 58696783 moves confirmed later: 67080806 all moves confirmed: 125777589 percent of confirmed moves: 15.722199 current total energy: -683.177747 recalc. total energy: -683.177747 Time of doing 8000000 iterations: 15666.962 seconds