SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa: 1 curr_seq: _GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG 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 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((....)).)))...((((((...))))))......_ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 1, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 0, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa: 1 curr_seq: _GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG 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 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((....)).)))...((((((...))))))......_ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 1, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 0, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa: 1 curr_seq: _GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG 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 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((....)).)))...((((((...))))))......_ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 1, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 0, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa: 1 curr_seq: _GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG 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 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((....)).)))...((((((...))))))......_ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 1, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 0, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa: 1 curr_seq: _GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG 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 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((....)).)))...((((((...))))))......_ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 1, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 0, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa: 1 curr_seq: _GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG 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 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((....)).)))...((((((...))))))......_ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 1, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 0, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa: 1 curr_seq: _GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG 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 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((....)).)))...((((((...))))))......_ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 1, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 0, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa: 1 curr_seq: _GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG 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 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((....)).)))...((((((...))))))......_ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 1, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 0, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa: 1 curr_seq: _GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG 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 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((....)).)))...((((((...))))))......_ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 1, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 0, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Cad2-b9cd90d2/inputs/seq.fa: 1 curr_seq: _GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAUGCAAUCAGGUCUAGGCAGUGAUUCACUGCGAAUUG 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 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((....)).)))...((((((...))))))......_ nucl1: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 1, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 0, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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: 192.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 192.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418002 (E_RNA) where: Base-Base interactions energy: -2.372 where: short stacking energy: -2.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 350.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 192.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 192.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418002 (E_RNA) where: Base-Base interactions energy: -2.372 where: short stacking energy: -2.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 350.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 192.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 192.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418002 (E_RNA) where: Base-Base interactions energy: -2.372 where: short stacking energy: -2.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 350.805 (S_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: 192.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 192.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418002 (E_RNA) where: Base-Base interactions energy: -2.372 where: short stacking energy: -2.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 350.805 (S_DIST_RNA) chem. 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: 192.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 192.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418002 (E_RNA) where: Base-Base interactions energy: -2.372 where: short stacking energy: -2.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 350.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 192.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 192.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418002 (E_RNA) where: Base-Base interactions energy: -2.372 where: short stacking energy: -2.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 350.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 192.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 192.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418002 (E_RNA) where: Base-Base interactions energy: -2.372 where: short stacking energy: -2.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 350.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 192.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 192.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418002 (E_RNA) where: Base-Base interactions energy: -2.372 where: short stacking energy: -2.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 350.805 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 192.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 192.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418002 (E_RNA) where: Base-Base interactions energy: -2.372 where: short stacking energy: -2.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 350.805 (S_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: 192.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 192.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418002 (E_RNA) where: Base-Base interactions energy: -2.372 where: short stacking energy: -2.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 350.805 (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: 2 Temperature: 0.900000 Total energy: -330.337133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.337133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.925138 (E_RNA) where: Base-Base interactions energy: -215.835 where: short stacking energy: -97.285 Base-Backbone interact. energy: -0.283 local terms energy: -116.806341 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -305.723858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.723858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.949642 (E_RNA) where: Base-Base interactions energy: -196.110 where: short stacking energy: -89.008 Base-Backbone interact. energy: -0.146 local terms energy: -112.694041 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 3.226 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -285.282809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.282809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.777387 (E_RNA) where: Base-Base interactions energy: -181.415 where: short stacking energy: -70.791 Base-Backbone interact. energy: -0.417 local terms energy: -105.944993 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -234.793512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.793512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.331154 (E_RNA) where: Base-Base interactions energy: -140.972 where: short stacking energy: -65.065 Base-Backbone interact. energy: -0.626 local terms energy: -98.733492 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 5.538 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -325.395333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.395333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.904133 (E_RNA) where: Base-Base interactions energy: -221.494 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.222 local terms energy: -105.187705 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -21.583 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -336.679370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.679370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.115453 (E_RNA) where: Base-Base interactions energy: -232.717 where: short stacking energy: -101.187 Base-Backbone interact. energy: -1.137 local terms energy: -104.261340 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -282.114387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.114387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.929060 (E_RNA) where: Base-Base interactions energy: -185.646 where: short stacking energy: -74.402 Base-Backbone interact. energy: 1.380 local terms energy: -98.663529 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -11.979 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -322.502133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.502133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.686632 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -81.949 Base-Backbone interact. energy: -0.435 local terms energy: -109.601665 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -19.570 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -172.601477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.601477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.437081 (E_RNA) where: Base-Base interactions energy: -101.603 where: short stacking energy: -29.429 Base-Backbone interact. energy: -0.633 local terms energy: -74.201612 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: 4.001 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -282.212426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.212426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.343676 (E_RNA) where: Base-Base interactions energy: -183.870 where: short stacking energy: -74.993 Base-Backbone interact. energy: -0.158 local terms energy: -103.316122 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -350.889343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.889343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.645347 (E_RNA) where: Base-Base interactions energy: -231.732 where: short stacking energy: -105.597 Base-Backbone interact. energy: -0.431 local terms energy: -120.482827 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -343.580323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.580323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.261409 (E_RNA) where: Base-Base interactions energy: -227.368 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.186 local terms energy: -116.706971 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -16.409 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -311.063941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.063941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.892331 (E_RNA) where: Base-Base interactions energy: -195.184 where: short stacking energy: -101.410 Base-Backbone interact. energy: -0.594 local terms energy: -121.114384 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -337.442837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.442837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.091895 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -103.565 Base-Backbone interact. energy: -0.824 local terms energy: -115.430183 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 6.649 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -293.842537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.842537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.582902 (E_RNA) where: Base-Base interactions energy: -179.242 where: short stacking energy: -96.355 Base-Backbone interact. energy: -0.326 local terms energy: -120.014462 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -369.674382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.674382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.886373 (E_RNA) where: Base-Base interactions energy: -252.357 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.175 local terms energy: -117.354714 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -31.305 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -348.266563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.266563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.496315 (E_RNA) where: Base-Base interactions energy: -235.831 where: short stacking energy: -104.775 Base-Backbone interact. energy: 0.102 local terms energy: -112.767742 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -24.021 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -335.859462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.859462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.218278 (E_RNA) where: Base-Base interactions energy: -227.912 where: short stacking energy: -97.171 Base-Backbone interact. energy: 1.991 local terms energy: -110.297325 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -27.416 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -251.257642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.257642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.688821 (E_RNA) where: Base-Base interactions energy: -169.784 where: short stacking energy: -61.784 Base-Backbone interact. energy: 0.321 local terms energy: -86.225034 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -322.451825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.451825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.556527 (E_RNA) where: Base-Base interactions energy: -228.085 where: short stacking energy: -91.325 Base-Backbone interact. energy: 2.749 local terms energy: -97.220525 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -364.075284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.075284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.210507 (E_RNA) where: Base-Base interactions energy: -244.179 where: short stacking energy: -111.563 Base-Backbone interact. energy: 0.449 local terms energy: -121.480711 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -371.154630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.154630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.271036 (E_RNA) where: Base-Base interactions energy: -252.059 where: short stacking energy: -112.115 Base-Backbone interact. energy: 0.268 local terms energy: -119.479791 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -376.204356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.204356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.525981 (E_RNA) where: Base-Base interactions energy: -258.037 where: short stacking energy: -113.976 Base-Backbone interact. energy: -0.197 local terms energy: -118.291442 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -294.254701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.254701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.486864 (E_RNA) where: Base-Base interactions energy: -195.684 where: short stacking energy: -77.308 Base-Backbone interact. energy: 2.172 local terms energy: -106.974813 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -387.821314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.821314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.940346 (E_RNA) where: Base-Base interactions energy: -265.368 where: short stacking energy: -115.117 Base-Backbone interact. energy: 0.944 local terms energy: -123.516360 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -327.321747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.321747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.895913 (E_RNA) where: Base-Base interactions energy: -213.815 where: short stacking energy: -75.778 Base-Backbone interact. energy: -0.219 local terms energy: -113.862810 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -22.157 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -362.504991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.504991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.746894 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.280 local terms energy: -120.250559 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -32.652 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -334.561545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.561545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.676553 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -92.746 Base-Backbone interact. energy: 1.415 local terms energy: -105.922759 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -334.334615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.334615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.540815 (E_RNA) where: Base-Base interactions energy: -227.072 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.308 local terms energy: -107.160800 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -21.684 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -264.251634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.251634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.767816 (E_RNA) where: Base-Base interactions energy: -165.902 where: short stacking energy: -71.686 Base-Backbone interact. energy: 0.623 local terms energy: -102.489477 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -374.525672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.525672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.133075 (E_RNA) where: Base-Base interactions energy: -248.979 where: short stacking energy: -106.663 Base-Backbone interact. energy: -0.331 local terms energy: -126.823084 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -391.982394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.982394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.311084 (E_RNA) where: Base-Base interactions energy: -266.249 where: short stacking energy: -105.988 Base-Backbone interact. energy: -0.860 local terms energy: -125.202269 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -27.424 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -374.778049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.778049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.878689 (E_RNA) where: Base-Base interactions energy: -254.956 where: short stacking energy: -104.238 Base-Backbone interact. energy: -0.075 local terms energy: -119.847982 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -21.799 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -402.040673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.040673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.465953 (E_RNA) where: Base-Base interactions energy: -273.061 where: short stacking energy: -112.351 Base-Backbone interact. energy: -1.257 local terms energy: -128.147807 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -30.084 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -292.954442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.954442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.436955 (E_RNA) where: Base-Base interactions energy: -182.899 where: short stacking energy: -72.013 Base-Backbone interact. energy: -0.286 local terms energy: -115.252290 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -365.621775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.621775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.896876 (E_RNA) where: Base-Base interactions energy: -234.780 where: short stacking energy: -89.865 Base-Backbone interact. energy: 0.665 local terms energy: -131.782330 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -23.449 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -316.785277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.785277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.729412 (E_RNA) where: Base-Base interactions energy: -192.510 where: short stacking energy: -97.639 Base-Backbone interact. energy: -0.116 local terms energy: -128.103683 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -339.023091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.023091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.133895 (E_RNA) where: Base-Base interactions energy: -231.835 where: short stacking energy: -93.823 Base-Backbone interact. energy: -0.072 local terms energy: -107.226901 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -19.546 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -328.906421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.906421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.986777 (E_RNA) where: Base-Base interactions energy: -217.003 where: short stacking energy: -90.951 Base-Backbone interact. energy: -0.158 local terms energy: -111.825176 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.080 (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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -259.086590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.086590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.711397 (E_RNA) where: Base-Base interactions energy: -175.871 where: short stacking energy: -68.891 Base-Backbone interact. energy: -0.104 local terms energy: -84.736309 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -12.060 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -406.979970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.979970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.420286 (E_RNA) where: Base-Base interactions energy: -275.818 where: short stacking energy: -123.128 Base-Backbone interact. energy: 1.023 local terms energy: -132.625163 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -30.652 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: 6 Temperature: 0.950000 Total energy: -388.150168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.150168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.199042 (E_RNA) where: Base-Base interactions energy: -259.485 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.997 local terms energy: -128.717033 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -29.134 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: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -397.745345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.745345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.007925 (E_RNA) where: Base-Base interactions energy: -273.402 where: short stacking energy: -116.384 Base-Backbone interact. energy: -0.111 local terms energy: -124.495164 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -30.884 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -387.835302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.835302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.907479 (E_RNA) where: Base-Base interactions energy: -260.722 where: short stacking energy: -114.177 Base-Backbone interact. energy: -0.332 local terms energy: -126.853682 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -32.893 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -385.998046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.998046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.160706 (E_RNA) where: Base-Base interactions energy: -265.452 where: short stacking energy: -117.857 Base-Backbone interact. energy: -0.102 local terms energy: -120.606607 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -285.460570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.460570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.115598 (E_RNA) where: Base-Base interactions energy: -179.580 where: short stacking energy: -93.454 Base-Backbone interact. energy: -0.063 local terms energy: -111.472916 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 5.655 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -358.281396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.281396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.320392 (E_RNA) where: Base-Base interactions energy: -252.288 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.227 local terms energy: -105.805113 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -332.076855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.076855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.265589 (E_RNA) where: Base-Base interactions energy: -219.138 where: short stacking energy: -105.891 Base-Backbone interact. energy: 0.582 local terms energy: -114.708884 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -28.142 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: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -339.541405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.541405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.903482 (E_RNA) where: Base-Base interactions energy: -253.159 where: short stacking energy: -104.437 Base-Backbone interact. energy: -0.304 local terms energy: -87.440432 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -239.564663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.564663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.310987 (E_RNA) where: Base-Base interactions energy: -165.816 where: short stacking energy: -60.798 Base-Backbone interact. energy: 1.650 local terms energy: -80.144684 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -397.198993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.198993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.372935 (E_RNA) where: Base-Base interactions energy: -262.782 where: short stacking energy: -116.244 Base-Backbone interact. energy: -1.334 local terms energy: -134.256629 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -29.155 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: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -394.725617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.725617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.236945 (E_RNA) where: Base-Base interactions energy: -264.213 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.551 local terms energy: -130.472761 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -33.790 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -379.430552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.430552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.610100 (E_RNA) where: Base-Base interactions energy: -269.009 where: short stacking energy: -104.961 Base-Backbone interact. energy: -0.810 local terms energy: -109.791028 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -378.361509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.361509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.623344 (E_RNA) where: Base-Base interactions energy: -260.588 where: short stacking energy: -119.244 Base-Backbone interact. energy: -1.074 local terms energy: -116.961719 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -20.874 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -374.889273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.889273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.081356 (E_RNA) where: Base-Base interactions energy: -251.566 where: short stacking energy: -107.497 Base-Backbone interact. energy: -0.267 local terms energy: -123.247930 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -31.905 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -370.269272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.269272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.475394 (E_RNA) where: Base-Base interactions energy: -246.551 where: short stacking energy: -104.250 Base-Backbone interact. energy: 0.171 local terms energy: -124.095423 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -28.047 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -260.262043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.262043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.346122 (E_RNA) where: Base-Base interactions energy: -164.524 where: short stacking energy: -80.210 Base-Backbone interact. energy: -0.057 local terms energy: -108.764832 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 13.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -355.397064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.397064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.561270 (E_RNA) where: Base-Base interactions energy: -242.149 where: short stacking energy: -96.164 Base-Backbone interact. energy: -0.271 local terms energy: -113.142018 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -26.344 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: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -303.240440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.240440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.065462 (E_RNA) where: Base-Base interactions energy: -210.977 where: short stacking energy: -91.442 Base-Backbone interact. energy: 1.324 local terms energy: -94.412486 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -313.595512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.595512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.980518 (E_RNA) where: Base-Base interactions energy: -212.510 where: short stacking energy: -82.886 Base-Backbone interact. energy: -0.896 local terms energy: -100.574619 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -18.070 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: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -401.657896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.657896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.902436 (E_RNA) where: Base-Base interactions energy: -269.408 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.161 local terms energy: -132.332880 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -27.163 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: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -420.556337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.556337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.789214 (E_RNA) where: Base-Base interactions energy: -271.332 where: short stacking energy: -123.822 Base-Backbone interact. energy: -0.077 local terms energy: -149.380002 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -38.551 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: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -389.236153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.236153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.520173 (E_RNA) where: Base-Base interactions energy: -259.146 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.062 local terms energy: -130.311708 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -32.411 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -376.815500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.815500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.284164 (E_RNA) where: Base-Base interactions energy: -252.371 where: short stacking energy: -97.537 Base-Backbone interact. energy: -0.590 local terms energy: -124.323869 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -25.553 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -389.479445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.479445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.663422 (E_RNA) where: Base-Base interactions energy: -272.147 where: short stacking energy: -119.432 Base-Backbone interact. energy: -0.377 local terms energy: -117.139795 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -28.765 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -379.837725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.837725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.098790 (E_RNA) where: Base-Base interactions energy: -249.282 where: short stacking energy: -103.301 Base-Backbone interact. energy: -1.620 local terms energy: -129.196868 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -32.765 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: 8 Temperature: 1.200000 Total energy: -360.620283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.620283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.353440 (E_RNA) where: Base-Base interactions energy: -240.593 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.251 local terms energy: -120.509517 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -21.330 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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -262.155770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.155770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.700338 (E_RNA) where: Base-Base interactions energy: -180.980 where: short stacking energy: -93.351 Base-Backbone interact. energy: -0.976 local terms energy: -94.744348 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -319.713407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.713407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.806354 (E_RNA) where: Base-Base interactions energy: -214.382 where: short stacking energy: -86.744 Base-Backbone interact. energy: 2.053 local terms energy: -109.478041 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -298.355930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.355930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.828528 (E_RNA) where: Base-Base interactions energy: -202.550 where: short stacking energy: -83.078 Base-Backbone interact. energy: -1.963 local terms energy: -94.315146 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -396.968288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.968288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.049598 (E_RNA) where: Base-Base interactions energy: -257.207 where: short stacking energy: -119.118 Base-Backbone interact. energy: -0.012 local terms energy: -139.830708 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.081 (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: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -413.604194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.604194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.762615 (E_RNA) where: Base-Base interactions energy: -271.750 where: short stacking energy: -125.661 Base-Backbone interact. energy: 0.106 local terms energy: -142.118126 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -34.340 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: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -387.666670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.666670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.703120 (E_RNA) where: Base-Base interactions energy: -264.324 where: short stacking energy: -113.135 Base-Backbone interact. energy: 1.102 local terms energy: -124.480992 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -28.028 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -384.931625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.931625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.080960 (E_RNA) where: Base-Base interactions energy: -268.905 where: short stacking energy: -107.605 Base-Backbone interact. energy: -0.583 local terms energy: -115.592538 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -366.862693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.862693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.577625 (E_RNA) where: Base-Base interactions energy: -248.543 where: short stacking energy: -96.811 Base-Backbone interact. energy: 0.334 local terms energy: -119.368840 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -381.899270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.899270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.049273 (E_RNA) where: Base-Base interactions energy: -259.367 where: short stacking energy: -103.332 Base-Backbone interact. energy: -0.162 local terms energy: -122.520394 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -29.755 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: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -364.820202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.820202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.969652 (E_RNA) where: Base-Base interactions energy: -253.050 where: short stacking energy: -103.808 Base-Backbone interact. energy: -0.090 local terms energy: -111.829767 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.149 (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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -312.230654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.230654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.070299 (E_RNA) where: Base-Base interactions energy: -207.749 where: short stacking energy: -83.277 Base-Backbone interact. energy: -0.362 local terms energy: -107.959562 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -304.686385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.686385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.912631 (E_RNA) where: Base-Base interactions energy: -204.400 where: short stacking energy: -88.240 Base-Backbone interact. energy: -0.398 local terms energy: -102.114815 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -335.773050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.773050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.030213 (E_RNA) where: Base-Base interactions energy: -238.358 where: short stacking energy: -91.299 Base-Backbone interact. energy: 0.184 local terms energy: -97.856543 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -21.769 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: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -432.545407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.545407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.709925 (E_RNA) where: Base-Base interactions energy: -282.748 where: short stacking energy: -125.856 Base-Backbone interact. energy: -0.803 local terms energy: -149.158547 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -36.161 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -402.217136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.217136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.378489 (E_RNA) where: Base-Base interactions energy: -263.812 where: short stacking energy: -115.250 Base-Backbone interact. energy: -0.116 local terms energy: -138.450515 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -33.866 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -409.046110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.046110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.175988 (E_RNA) where: Base-Base interactions energy: -269.423 where: short stacking energy: -119.422 Base-Backbone interact. energy: -0.485 local terms energy: -139.267794 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -35.669 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: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -395.280972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.280972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.701105 (E_RNA) where: Base-Base interactions energy: -262.719 where: short stacking energy: -110.390 Base-Backbone interact. energy: -0.764 local terms energy: -132.217993 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -28.177 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: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -389.818842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.818842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.235398 (E_RNA) where: Base-Base interactions energy: -263.197 where: short stacking energy: -117.693 Base-Backbone interact. energy: -0.645 local terms energy: -126.393122 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -33.782 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -358.496043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.496043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.707018 (E_RNA) where: Base-Base interactions energy: -250.667 where: short stacking energy: -102.146 Base-Backbone interact. energy: -0.198 local terms energy: -107.842757 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -20.637 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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -363.277158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.277158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.544424 (E_RNA) where: Base-Base interactions energy: -247.593 where: short stacking energy: -103.253 Base-Backbone interact. energy: -0.701 local terms energy: -115.250664 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -346.590970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.590970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.060310 (E_RNA) where: Base-Base interactions energy: -243.329 where: short stacking energy: -103.303 Base-Backbone interact. energy: -0.160 local terms energy: -103.571072 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -24.719 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -358.897241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.897241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.366066 (E_RNA) where: Base-Base interactions energy: -263.646 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.597 local terms energy: -95.122474 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -27.501 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: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -283.965755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.965755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.130537 (E_RNA) where: Base-Base interactions energy: -188.426 where: short stacking energy: -75.909 Base-Backbone interact. energy: -0.265 local terms energy: -99.439931 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -434.537856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.537856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.810110 (E_RNA) where: Base-Base interactions energy: -294.032 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.570 local terms energy: -140.209006 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -36.682 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: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -403.670931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.670931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.828401 (E_RNA) where: Base-Base interactions energy: -277.559 where: short stacking energy: -123.217 Base-Backbone interact. energy: -1.981 local terms energy: -124.288517 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -403.885252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.885252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.215511 (E_RNA) where: Base-Base interactions energy: -271.069 where: short stacking energy: -123.802 Base-Backbone interact. energy: -0.589 local terms energy: -132.557713 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -34.396 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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -389.596314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.596314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.731514 (E_RNA) where: Base-Base interactions energy: -263.152 where: short stacking energy: -115.791 Base-Backbone interact. energy: 0.454 local terms energy: -127.033471 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -28.165 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: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -386.658412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.658412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.070227 (E_RNA) where: Base-Base interactions energy: -255.253 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.834 local terms energy: -130.982740 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -35.269 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: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -364.893819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.893819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.035672 (E_RNA) where: Base-Base interactions energy: -254.881 where: short stacking energy: -104.533 Base-Backbone interact. energy: 0.942 local terms energy: -111.096195 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -30.408 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -360.704536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.704536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.003678 (E_RNA) where: Base-Base interactions energy: -246.867 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.578 local terms energy: -113.558574 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -28.780 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -347.873148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.873148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.968154 (E_RNA) where: Base-Base interactions energy: -234.241 where: short stacking energy: -95.664 Base-Backbone interact. energy: -0.268 local terms energy: -113.458314 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -23.844 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: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -354.887301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.887301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.177002 (E_RNA) where: Base-Base interactions energy: -240.051 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.366 local terms energy: -114.760614 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -21.896 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: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -326.912923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.912923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.484417 (E_RNA) where: Base-Base interactions energy: -227.761 where: short stacking energy: -91.722 Base-Backbone interact. energy: 0.200 local terms energy: -99.923773 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -17.310 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: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -444.366005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.366005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.448087 (E_RNA) where: Base-Base interactions energy: -304.246 where: short stacking energy: -140.549 Base-Backbone interact. energy: 0.760 local terms energy: -140.962659 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -37.691 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: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -413.194870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.194870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.420638 (E_RNA) where: Base-Base interactions energy: -280.128 where: short stacking energy: -115.952 Base-Backbone interact. energy: -1.292 local terms energy: -132.000936 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -25.774 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: 12 Temperature: 1.000000 Total energy: -392.371846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.371846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.620424 (E_RNA) where: Base-Base interactions energy: -265.937 where: short stacking energy: -117.483 Base-Backbone interact. energy: -0.816 local terms energy: -125.868256 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.754 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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -387.633279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.633279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.888651 (E_RNA) where: Base-Base interactions energy: -273.754 where: short stacking energy: -119.629 Base-Backbone interact. energy: 1.200 local terms energy: -115.334119 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -35.899 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: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -377.672319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.672319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.864348 (E_RNA) where: Base-Base interactions energy: -257.671 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.086 local terms energy: -120.107733 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -28.004 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: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -340.188650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.188650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.371840 (E_RNA) where: Base-Base interactions energy: -220.874 where: short stacking energy: -85.138 Base-Backbone interact. energy: -2.001 local terms energy: -117.497187 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -23.777 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: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -386.946236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.946236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.043773 (E_RNA) where: Base-Base interactions energy: -255.228 where: short stacking energy: -116.480 Base-Backbone interact. energy: 0.216 local terms energy: -132.032482 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -35.938 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: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -347.375989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.375989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.418944 (E_RNA) where: Base-Base interactions energy: -233.078 where: short stacking energy: -98.918 Base-Backbone interact. energy: -0.144 local terms energy: -114.197174 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.043 (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: 12 Temperature: 1.300000 Total energy: -340.625576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.625576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.787861 (E_RNA) where: Base-Base interactions energy: -234.117 where: short stacking energy: -94.503 Base-Backbone interact. energy: 0.944 local terms energy: -107.615093 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -22.039 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: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -346.411603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.411603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.689540 (E_RNA) where: Base-Base interactions energy: -244.961 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.629 local terms energy: -101.099972 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -24.122 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: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -427.369319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.369319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.871762 (E_RNA) where: Base-Base interactions energy: -289.046 where: short stacking energy: -131.144 Base-Backbone interact. energy: -1.085 local terms energy: -137.741099 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -36.001 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: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -399.483329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.483329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.700500 (E_RNA) where: Base-Base interactions energy: -263.900 where: short stacking energy: -119.471 Base-Backbone interact. energy: -0.075 local terms energy: -135.725654 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -35.860 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: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -428.378494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.378494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.444943 (E_RNA) where: Base-Base interactions energy: -293.599 where: short stacking energy: -125.740 Base-Backbone interact. energy: -0.725 local terms energy: -134.120690 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -386.928012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.928012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.172767 (E_RNA) where: Base-Base interactions energy: -262.728 where: short stacking energy: -118.698 Base-Backbone interact. energy: -0.078 local terms energy: -124.366853 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -32.773 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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -384.675782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.675782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.742204 (E_RNA) where: Base-Base interactions energy: -249.379 where: short stacking energy: -100.241 Base-Backbone interact. energy: -0.462 local terms energy: -134.900498 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -381.441590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.441590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.593079 (E_RNA) where: Base-Base interactions energy: -263.898 where: short stacking energy: -114.573 Base-Backbone interact. energy: -0.377 local terms energy: -117.317948 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -29.048 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: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -357.578602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.578602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.868562 (E_RNA) where: Base-Base interactions energy: -243.246 where: short stacking energy: -105.849 Base-Backbone interact. energy: 3.659 local terms energy: -118.281581 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -29.398 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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -352.136220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.136220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.551183 (E_RNA) where: Base-Base interactions energy: -237.702 where: short stacking energy: -104.608 Base-Backbone interact. energy: -0.157 local terms energy: -114.692035 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -23.454 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: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -337.246938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.246938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.304994 (E_RNA) where: Base-Base interactions energy: -229.933 where: short stacking energy: -88.086 Base-Backbone interact. energy: 0.090 local terms energy: -107.462524 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.058 (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: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -327.317266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.317266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.468508 (E_RNA) where: Base-Base interactions energy: -226.694 where: short stacking energy: -88.762 Base-Backbone interact. energy: -1.124 local terms energy: -99.650411 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -20.254 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: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -437.151747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.151747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.154048 (E_RNA) where: Base-Base interactions energy: -301.194 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.724 local terms energy: -135.235683 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -400.063253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.063253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.444825 (E_RNA) where: Base-Base interactions energy: -262.618 where: short stacking energy: -121.708 Base-Backbone interact. energy: -0.048 local terms energy: -137.778372 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -33.412 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: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -437.032629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.032629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.404682 (E_RNA) where: Base-Base interactions energy: -292.238 where: short stacking energy: -134.977 Base-Backbone interact. energy: -1.422 local terms energy: -143.743898 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -36.475 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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -381.430445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.430445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.477429 (E_RNA) where: Base-Base interactions energy: -256.668 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.568 local terms energy: -124.241904 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.047 (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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -391.987583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.987583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.371175 (E_RNA) where: Base-Base interactions energy: -262.915 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.177 local terms energy: -129.279079 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -27.707 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: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -364.039118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.039118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.249878 (E_RNA) where: Base-Base interactions energy: -243.206 where: short stacking energy: -110.873 Base-Backbone interact. energy: -0.744 local terms energy: -120.299440 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -35.373 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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -349.589615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.589615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.817469 (E_RNA) where: Base-Base interactions energy: -234.381 where: short stacking energy: -99.592 Base-Backbone interact. energy: -1.118 local terms energy: -114.318956 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -23.758 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: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -352.236981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.236981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.679069 (E_RNA) where: Base-Base interactions energy: -233.028 where: short stacking energy: -95.926 Base-Backbone interact. energy: -1.532 local terms energy: -118.119614 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -24.653 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: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -338.617814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.617814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.737056 (E_RNA) where: Base-Base interactions energy: -238.661 where: short stacking energy: -106.268 Base-Backbone interact. energy: 0.058 local terms energy: -100.134723 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -329.600935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.600935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.007094 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -91.873 Base-Backbone interact. energy: -0.174 local terms energy: -112.250599 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -22.209 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: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -442.631336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.631336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.760793 (E_RNA) where: Base-Base interactions energy: -312.552 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.737 local terms energy: -129.472030 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -433.092504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.092504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.095982 (E_RNA) where: Base-Base interactions energy: -301.181 where: short stacking energy: -119.670 Base-Backbone interact. energy: -0.350 local terms energy: -131.565534 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.003 (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: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -386.228696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.228696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.285931 (E_RNA) where: Base-Base interactions energy: -260.150 where: short stacking energy: -112.614 Base-Backbone interact. energy: -0.099 local terms energy: -126.037244 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -28.261 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: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -404.881433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.881433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.992769 (E_RNA) where: Base-Base interactions energy: -277.293 where: short stacking energy: -125.315 Base-Backbone interact. energy: -0.694 local terms energy: -127.006403 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -32.508 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: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -365.407836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.407836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.895202 (E_RNA) where: Base-Base interactions energy: -240.506 where: short stacking energy: -107.637 Base-Backbone interact. energy: -0.274 local terms energy: -125.114885 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -24.747 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: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -371.347895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.347895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.435248 (E_RNA) where: Base-Base interactions energy: -247.179 where: short stacking energy: -103.889 Base-Backbone interact. energy: -1.015 local terms energy: -123.241366 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -368.274521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.274521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.596542 (E_RNA) where: Base-Base interactions energy: -236.608 where: short stacking energy: -102.993 Base-Backbone interact. energy: -0.581 local terms energy: -131.408427 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -27.050 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: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -338.650378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.650378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.344642 (E_RNA) where: Base-Base interactions energy: -225.887 where: short stacking energy: -90.740 Base-Backbone interact. energy: -0.108 local terms energy: -113.349049 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -334.121692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.121692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.316308 (E_RNA) where: Base-Base interactions energy: -226.485 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.121 local terms energy: -107.710739 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -26.326 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: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -313.434361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.434361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.972637 (E_RNA) where: Base-Base interactions energy: -212.890 where: short stacking energy: -81.890 Base-Backbone interact. energy: 3.709 local terms energy: -104.792241 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -18.992 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: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -449.269416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.269416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.340467 (E_RNA) where: Base-Base interactions energy: -306.476 where: short stacking energy: -138.327 Base-Backbone interact. energy: -1.484 local terms energy: -141.379619 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -448.476673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.476673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.938787 (E_RNA) where: Base-Base interactions energy: -307.239 where: short stacking energy: -126.069 Base-Backbone interact. energy: 0.580 local terms energy: -142.280452 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -401.192163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.192163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.326870 (E_RNA) where: Base-Base interactions energy: -266.500 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.706 local terms energy: -134.121257 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -39.663 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: 16 Temperature: 1.050000 Total energy: -382.248767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.248767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.309953 (E_RNA) where: Base-Base interactions energy: -261.318 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.230 local terms energy: -120.762012 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -373.218028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.218028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360361 (E_RNA) where: Base-Base interactions energy: -246.806 where: short stacking energy: -101.152 Base-Backbone interact. energy: 0.287 local terms energy: -126.841129 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -30.642 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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -369.852809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.852809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.291676 (E_RNA) where: Base-Base interactions energy: -247.335 where: short stacking energy: -109.764 Base-Backbone interact. energy: 0.856 local terms energy: -123.812485 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -27.562 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: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -364.879403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.879403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.054895 (E_RNA) where: Base-Base interactions energy: -254.582 where: short stacking energy: -117.768 Base-Backbone interact. energy: 1.552 local terms energy: -112.024413 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -26.491 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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -329.066894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.066894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.154522 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -92.132 Base-Backbone interact. energy: -0.239 local terms energy: -100.424225 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.088 (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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -336.521505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.521505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.897954 (E_RNA) where: Base-Base interactions energy: -229.779 where: short stacking energy: -94.665 Base-Backbone interact. energy: 2.267 local terms energy: -109.386121 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -22.303 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: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -272.352972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.352972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.899061 (E_RNA) where: Base-Base interactions energy: -181.401 where: short stacking energy: -76.937 Base-Backbone interact. energy: -0.348 local terms energy: -92.149242 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -448.092760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.092760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.092760 (E_RNA) where: Base-Base interactions energy: -310.254 where: short stacking energy: -134.036 Base-Backbone interact. energy: -0.959 local terms energy: -136.879780 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -442.678356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.678356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.786726 (E_RNA) where: Base-Base interactions energy: -302.219 where: short stacking energy: -128.708 Base-Backbone interact. energy: -0.713 local terms energy: -139.854933 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -37.359 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: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -400.944728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.944728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.008983 (E_RNA) where: Base-Base interactions energy: -275.706 where: short stacking energy: -118.223 Base-Backbone interact. energy: -0.935 local terms energy: -124.367694 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -380.022799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.022799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.225386 (E_RNA) where: Base-Base interactions energy: -264.605 where: short stacking energy: -108.914 Base-Backbone interact. energy: -0.688 local terms energy: -114.932859 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -27.993 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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -392.766209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.766209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.924793 (E_RNA) where: Base-Base interactions energy: -262.839 where: short stacking energy: -107.030 Base-Backbone interact. energy: -0.375 local terms energy: -129.710320 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -31.192 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: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -352.618184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.618184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.817481 (E_RNA) where: Base-Base interactions energy: -239.603 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.084 local terms energy: -113.130539 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -28.063 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: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -360.103821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.103821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.273403 (E_RNA) where: Base-Base interactions energy: -245.626 where: short stacking energy: -107.109 Base-Backbone interact. energy: -0.046 local terms energy: -114.600754 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -23.142 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: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -352.091724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.091724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.417681 (E_RNA) where: Base-Base interactions energy: -236.784 where: short stacking energy: -100.782 Base-Backbone interact. energy: 0.116 local terms energy: -115.750106 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -21.081 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: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -338.608958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.608958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.887978 (E_RNA) where: Base-Base interactions energy: -222.100 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.075 local terms energy: -116.713480 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -20.881 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: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -337.954622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.954622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.312981 (E_RNA) where: Base-Base interactions energy: -226.170 where: short stacking energy: -92.017 Base-Backbone interact. energy: -0.824 local terms energy: -111.318714 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -24.383 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: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -440.346426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.346426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.895690 (E_RNA) where: Base-Base interactions energy: -294.161 where: short stacking energy: -127.653 Base-Backbone interact. energy: -0.867 local terms energy: -145.867190 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -40.450 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: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -441.356517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.356517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.497862 (E_RNA) where: Base-Base interactions energy: -302.361 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.275 local terms energy: -138.862112 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -39.562 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -402.927639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.927639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.995566 (E_RNA) where: Base-Base interactions energy: -271.007 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.873 local terms energy: -131.114883 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -380.769073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.769073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.956365 (E_RNA) where: Base-Base interactions energy: -252.967 where: short stacking energy: -105.897 Base-Backbone interact. energy: -0.468 local terms energy: -127.520781 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -30.619 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: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -366.032248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.032248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.196530 (E_RNA) where: Base-Base interactions energy: -242.207 where: short stacking energy: -105.896 Base-Backbone interact. energy: -0.422 local terms energy: -123.567677 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -28.510 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: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -370.448236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.448236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.523918 (E_RNA) where: Base-Base interactions energy: -256.195 where: short stacking energy: -103.344 Base-Backbone interact. energy: 0.469 local terms energy: -114.797263 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -33.499 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -345.926883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.926883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.097058 (E_RNA) where: Base-Base interactions energy: -238.348 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.781 local terms energy: -106.968734 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -22.746 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: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -354.697604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.697604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.046895 (E_RNA) where: Base-Base interactions energy: -243.723 where: short stacking energy: -110.911 Base-Backbone interact. energy: -0.244 local terms energy: -111.079616 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -31.152 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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -324.928085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.928085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.368740 (E_RNA) where: Base-Base interactions energy: -214.560 where: short stacking energy: -88.680 Base-Backbone interact. energy: 3.636 local terms energy: -114.445143 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -23.085 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: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -324.913422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.913422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.259501 (E_RNA) where: Base-Base interactions energy: -223.573 where: short stacking energy: -93.215 Base-Backbone interact. energy: -0.591 local terms energy: -101.096045 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -19.675 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: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -441.556321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.556321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.626133 (E_RNA) where: Base-Base interactions energy: -298.741 where: short stacking energy: -126.835 Base-Backbone interact. energy: -0.606 local terms energy: -142.279791 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -35.662 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: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -412.922965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.922965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.175193 (E_RNA) where: Base-Base interactions energy: -277.667 where: short stacking energy: -126.239 Base-Backbone interact. energy: 0.096 local terms energy: -135.604603 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -35.066 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -445.100281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.100281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.353399 (E_RNA) where: Base-Base interactions energy: -307.435 where: short stacking energy: -125.402 Base-Backbone interact. energy: -0.649 local terms energy: -137.269459 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -39.004 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: 19 Temperature: 1.050000 Total energy: -382.426931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.426931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.641284 (E_RNA) where: Base-Base interactions energy: -256.095 where: short stacking energy: -104.690 Base-Backbone interact. energy: -0.317 local terms energy: -126.229323 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -23.936 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: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -366.160193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.160193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.646469 (E_RNA) where: Base-Base interactions energy: -243.936 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.874 local terms energy: -121.836339 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -23.550 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: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -374.085600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.085600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.487120 (E_RNA) where: Base-Base interactions energy: -256.989 where: short stacking energy: -112.685 Base-Backbone interact. energy: -1.185 local terms energy: -116.313077 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -25.298 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -348.751802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.751802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.069855 (E_RNA) where: Base-Base interactions energy: -225.580 where: short stacking energy: -100.485 Base-Backbone interact. energy: -0.173 local terms energy: -123.316905 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -25.593 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: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -344.637690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.637690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.704557 (E_RNA) where: Base-Base interactions energy: -233.023 where: short stacking energy: -95.706 Base-Backbone interact. energy: 0.239 local terms energy: -111.920523 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -334.691724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.691724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.898268 (E_RNA) where: Base-Base interactions energy: -224.953 where: short stacking energy: -100.429 Base-Backbone interact. energy: -1.490 local terms energy: -109.455479 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -284.468916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.468916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.183352 (E_RNA) where: Base-Base interactions energy: -199.535 where: short stacking energy: -80.640 Base-Backbone interact. energy: -0.384 local terms energy: -93.264496 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 8.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -443.106052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.106052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.297247 (E_RNA) where: Base-Base interactions energy: -310.283 where: short stacking energy: -134.490 Base-Backbone interact. energy: 0.058 local terms energy: -133.072059 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -35.491 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -407.619566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.619566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.620975 (E_RNA) where: Base-Base interactions energy: -282.661 where: short stacking energy: -119.592 Base-Backbone interact. energy: -0.171 local terms energy: -124.788854 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -449.595883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.595883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.752444 (E_RNA) where: Base-Base interactions energy: -324.666 where: short stacking energy: -132.182 Base-Backbone interact. energy: 2.896 local terms energy: -127.982570 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -386.118805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.118805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.146543 (E_RNA) where: Base-Base interactions energy: -266.362 where: short stacking energy: -115.387 Base-Backbone interact. energy: 2.620 local terms energy: -122.404922 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -385.189175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.189175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.712255 (E_RNA) where: Base-Base interactions energy: -260.380 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.722 local terms energy: -124.610911 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -31.692 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -362.843835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.843835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.843835 (E_RNA) where: Base-Base interactions energy: -247.289 where: short stacking energy: -105.148 Base-Backbone interact. energy: -0.315 local terms energy: -115.239931 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -366.963165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.963165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.109356 (E_RNA) where: Base-Base interactions energy: -242.383 where: short stacking energy: -101.818 Base-Backbone interact. energy: -1.089 local terms energy: -123.637143 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -28.309 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: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -351.215729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.215729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.367964 (E_RNA) where: Base-Base interactions energy: -242.721 where: short stacking energy: -102.228 Base-Backbone interact. energy: 3.544 local terms energy: -112.191849 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -23.549 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: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -326.374848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.374848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.164880 (E_RNA) where: Base-Base interactions energy: -209.578 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.783 local terms energy: -116.803765 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -308.086336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.086336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.696543 (E_RNA) where: Base-Base interactions energy: -206.273 where: short stacking energy: -84.360 Base-Backbone interact. energy: -0.137 local terms energy: -105.286983 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -448.018172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.018172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.102929 (E_RNA) where: Base-Base interactions energy: -312.234 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.317 local terms energy: -135.552128 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -34.531 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -445.982524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.982524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.253011 (E_RNA) where: Base-Base interactions energy: -312.202 where: short stacking energy: -140.892 Base-Backbone interact. energy: -1.135 local terms energy: -132.915252 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -35.873 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -403.615187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.615187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.824533 (E_RNA) where: Base-Base interactions energy: -272.631 where: short stacking energy: -114.589 Base-Backbone interact. energy: -0.006 local terms energy: -131.187364 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -395.947120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.947120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.371494 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -112.529 Base-Backbone interact. energy: -0.177 local terms energy: -126.265276 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -29.377 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: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -378.623222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.623222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.767584 (E_RNA) where: Base-Base interactions energy: -249.623 where: short stacking energy: -104.768 Base-Backbone interact. energy: -1.596 local terms energy: -127.548842 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -29.470 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -387.919995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.919995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.048862 (E_RNA) where: Base-Base interactions energy: -261.710 where: short stacking energy: -109.338 Base-Backbone interact. energy: 1.574 local terms energy: -127.912685 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -355.391305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.391305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.566529 (E_RNA) where: Base-Base interactions energy: -235.552 where: short stacking energy: -95.457 Base-Backbone interact. energy: -0.160 local terms energy: -119.853657 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -26.599 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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -339.748554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.748554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.113471 (E_RNA) where: Base-Base interactions energy: -241.584 where: short stacking energy: -98.840 Base-Backbone interact. energy: 0.709 local terms energy: -99.238755 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -28.434 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: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -343.315611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.315611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.490693 (E_RNA) where: Base-Base interactions energy: -242.037 where: short stacking energy: -95.715 Base-Backbone interact. energy: -0.612 local terms energy: -100.841977 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -22.754 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: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -342.284669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.284669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.632236 (E_RNA) where: Base-Base interactions energy: -238.981 where: short stacking energy: -96.203 Base-Backbone interact. energy: -1.580 local terms energy: -102.071523 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -23.464 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: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -465.326181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.326181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.364979 (E_RNA) where: Base-Base interactions energy: -321.516 where: short stacking energy: -133.697 Base-Backbone interact. energy: 0.364 local terms energy: -144.213345 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -439.020908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.020908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.183792 (E_RNA) where: Base-Base interactions energy: -304.130 where: short stacking energy: -130.474 Base-Backbone interact. energy: -0.305 local terms energy: -134.748800 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -425.137515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.137515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.249085 (E_RNA) where: Base-Base interactions energy: -285.014 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.445 local terms energy: -139.790347 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -33.526 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: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -412.615850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.615850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.036002 (E_RNA) where: Base-Base interactions energy: -279.956 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.059 local terms energy: -133.021469 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -37.144 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -379.587911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.587911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.868585 (E_RNA) where: Base-Base interactions energy: -267.118 where: short stacking energy: -112.987 Base-Backbone interact. energy: -1.041 local terms energy: -111.709161 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -25.779 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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -375.592482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.592482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.730132 (E_RNA) where: Base-Base interactions energy: -249.803 where: short stacking energy: -103.458 Base-Backbone interact. energy: 0.571 local terms energy: -126.498565 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.138 (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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -368.923557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.923557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.119833 (E_RNA) where: Base-Base interactions energy: -253.412 where: short stacking energy: -109.216 Base-Backbone interact. energy: 1.311 local terms energy: -117.017962 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -25.434 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: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -370.280627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.280627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.354660 (E_RNA) where: Base-Base interactions energy: -244.346 where: short stacking energy: -109.290 Base-Backbone interact. energy: -1.152 local terms energy: -124.856060 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -351.994213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.994213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.069627 (E_RNA) where: Base-Base interactions energy: -237.502 where: short stacking energy: -103.412 Base-Backbone interact. energy: -0.296 local terms energy: -114.271009 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -30.159 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: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -339.933399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.933399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.131781 (E_RNA) where: Base-Base interactions energy: -228.179 where: short stacking energy: -88.180 Base-Backbone interact. energy: 0.130 local terms energy: -112.082098 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -24.212 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: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -460.971916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.971916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.059720 (E_RNA) where: Base-Base interactions energy: -315.639 where: short stacking energy: -125.143 Base-Backbone interact. energy: -1.231 local terms energy: -144.190052 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -407.221191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.221191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.442833 (E_RNA) where: Base-Base interactions energy: -274.541 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.813 local terms energy: -132.089233 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -31.356 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: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -425.723430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.723430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.894718 (E_RNA) where: Base-Base interactions energy: -287.940 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.688 local terms energy: -137.266197 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -35.346 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: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -412.995867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.995867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.069721 (E_RNA) where: Base-Base interactions energy: -278.657 where: short stacking energy: -116.617 Base-Backbone interact. energy: -0.519 local terms energy: -133.893901 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -403.497880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.497880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.908743 (E_RNA) where: Base-Base interactions energy: -270.740 where: short stacking energy: -116.301 Base-Backbone interact. energy: -0.480 local terms energy: -132.688878 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -31.257 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: 23 Temperature: 1.150000 Total energy: -373.692702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.692702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.889096 (E_RNA) where: Base-Base interactions energy: -255.339 where: short stacking energy: -107.861 Base-Backbone interact. energy: -0.797 local terms energy: -117.752681 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -32.857 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: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -368.424461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.424461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.433208 (E_RNA) where: Base-Base interactions energy: -243.957 where: short stacking energy: -99.380 Base-Backbone interact. energy: 0.653 local terms energy: -125.129003 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -356.075709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.075709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.110823 (E_RNA) where: Base-Base interactions energy: -237.324 where: short stacking energy: -98.142 Base-Backbone interact. energy: 1.005 local terms energy: -119.792061 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -355.060035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.060035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.082737 (E_RNA) where: Base-Base interactions energy: -244.832 where: short stacking energy: -101.279 Base-Backbone interact. energy: 0.044 local terms energy: -110.294480 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -344.745230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.745230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.945729 (E_RNA) where: Base-Base interactions energy: -229.052 where: short stacking energy: -102.121 Base-Backbone interact. energy: -0.085 local terms energy: -115.809280 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -29.017 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: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -464.254301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.254301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.391048 (E_RNA) where: Base-Base interactions energy: -311.337 where: short stacking energy: -126.353 Base-Backbone interact. energy: -0.403 local terms energy: -152.651489 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -39.495 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: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -400.971874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.971874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.009694 (E_RNA) where: Base-Base interactions energy: -273.768 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.130 local terms energy: -127.112233 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -433.555442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.555442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.572933 (E_RNA) where: Base-Base interactions energy: -293.620 where: short stacking energy: -123.030 Base-Backbone interact. energy: -0.294 local terms energy: -139.658314 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -407.275283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.275283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.526294 (E_RNA) where: Base-Base interactions energy: -276.976 where: short stacking energy: -110.087 Base-Backbone interact. energy: -0.186 local terms energy: -130.364484 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -30.356 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: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -384.138224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.138224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.459636 (E_RNA) where: Base-Base interactions energy: -259.702 where: short stacking energy: -119.121 Base-Backbone interact. energy: -0.644 local terms energy: -124.113501 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -34.768 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: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -387.053051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.053051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.363005 (E_RNA) where: Base-Base interactions energy: -262.507 where: short stacking energy: -121.747 Base-Backbone interact. energy: 0.189 local terms energy: -125.045033 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -36.109 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -357.209569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.209569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.456599 (E_RNA) where: Base-Base interactions energy: -230.321 where: short stacking energy: -101.981 Base-Backbone interact. energy: -0.490 local terms energy: -126.646368 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -29.365 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: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -354.109347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.109347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.166087 (E_RNA) where: Base-Base interactions energy: -251.434 where: short stacking energy: -107.553 Base-Backbone interact. energy: -0.305 local terms energy: -102.426881 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -10.353 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -25.662 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -329.772394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.772394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.031625 (E_RNA) where: Base-Base interactions energy: -228.554 where: short stacking energy: -91.901 Base-Backbone interact. energy: -0.069 local terms energy: -101.408308 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -18.528 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: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -326.973487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.973487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.270824 (E_RNA) where: Base-Base interactions energy: -221.929 where: short stacking energy: -88.144 Base-Backbone interact. energy: -0.325 local terms energy: -105.016770 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -18.854 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: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -467.327924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.327924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.357035 (E_RNA) where: Base-Base interactions energy: -329.502 where: short stacking energy: -138.717 Base-Backbone interact. energy: 0.189 local terms energy: -138.043778 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -431.299432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.299432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.449680 (E_RNA) where: Base-Base interactions energy: -296.708 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.162 local terms energy: -134.579245 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -35.051 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: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -404.054447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.054447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.334663 (E_RNA) where: Base-Base interactions energy: -266.936 where: short stacking energy: -130.832 Base-Backbone interact. energy: -0.121 local terms energy: -137.276849 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -393.754972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.754972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.051770 (E_RNA) where: Base-Base interactions energy: -269.556 where: short stacking energy: -110.599 Base-Backbone interact. energy: 0.875 local terms energy: -125.370365 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -28.468 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: 25 Temperature: 1.100000 Total energy: -400.691855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.691855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.835105 (E_RNA) where: Base-Base interactions energy: -282.510 where: short stacking energy: -113.137 Base-Backbone interact. energy: -0.228 local terms energy: -118.097280 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -33.563 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: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -406.147647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.147647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.413765 (E_RNA) where: Base-Base interactions energy: -275.354 where: short stacking energy: -120.570 Base-Backbone interact. energy: 0.823 local terms energy: -131.883216 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -30.392 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: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -362.494368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.494368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.729133 (E_RNA) where: Base-Base interactions energy: -241.362 where: short stacking energy: -104.762 Base-Backbone interact. energy: 0.106 local terms energy: -121.473118 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -32.250 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: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -354.467849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.467849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.979535 (E_RNA) where: Base-Base interactions energy: -242.537 where: short stacking energy: -100.244 Base-Backbone interact. energy: -0.105 local terms energy: -112.337771 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -25.077 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: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -342.545541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.545541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.614253 (E_RNA) where: Base-Base interactions energy: -226.518 where: short stacking energy: -90.057 Base-Backbone interact. energy: -0.205 local terms energy: -115.890926 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -19.521 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: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -341.364217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.364217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.778595 (E_RNA) where: Base-Base interactions energy: -238.261 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.536 local terms energy: -102.982297 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -23.090 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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -463.472621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.472621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.594732 (E_RNA) where: Base-Base interactions energy: -318.082 where: short stacking energy: -129.299 Base-Backbone interact. energy: -1.106 local terms energy: -144.406651 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -39.845 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: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -437.673590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.673590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.912800 (E_RNA) where: Base-Base interactions energy: -298.791 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.081 local terms energy: -139.040536 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -33.845 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: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -414.729604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.729604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.030026 (E_RNA) where: Base-Base interactions energy: -279.516 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.670 local terms energy: -134.843295 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -32.479 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -380.014464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.014464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.101080 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -112.544 Base-Backbone interact. energy: 2.569 local terms energy: -123.964351 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -395.075926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.075926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.355225 (E_RNA) where: Base-Base interactions energy: -265.170 where: short stacking energy: -112.000 Base-Backbone interact. energy: -0.526 local terms energy: -129.659535 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -31.618 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: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -381.764104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.764104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.454805 (E_RNA) where: Base-Base interactions energy: -271.109 where: short stacking energy: -108.139 Base-Backbone interact. energy: -0.047 local terms energy: -111.297968 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -26.762 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: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -372.319680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.319680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.423218 (E_RNA) where: Base-Base interactions energy: -261.319 where: short stacking energy: -116.978 Base-Backbone interact. energy: -0.095 local terms energy: -111.008847 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -26.722 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: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -347.096131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.096131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.230359 (E_RNA) where: Base-Base interactions energy: -230.367 where: short stacking energy: -90.802 Base-Backbone interact. energy: 0.368 local terms energy: -117.230957 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -24.589 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -348.578957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.578957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.729994 (E_RNA) where: Base-Base interactions energy: -242.364 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.342 local terms energy: -106.023608 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -22.007 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: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -340.515444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.515444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.642654 (E_RNA) where: Base-Base interactions energy: -213.014 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.521 local terms energy: -127.107614 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -31.959 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: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -470.701717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.701717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.932432 (E_RNA) where: Base-Base interactions energy: -317.626 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.319 local terms energy: -152.987278 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -41.461 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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -429.494400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.494400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.737337 (E_RNA) where: Base-Base interactions energy: -284.585 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.784 local terms energy: -144.368231 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -36.798 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: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -387.280027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.280027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.437859 (E_RNA) where: Base-Base interactions energy: -260.039 where: short stacking energy: -116.929 Base-Backbone interact. energy: -0.633 local terms energy: -126.766040 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -30.707 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -391.267957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.267957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.683849 (E_RNA) where: Base-Base interactions energy: -259.815 where: short stacking energy: -118.581 Base-Backbone interact. energy: 1.177 local terms energy: -133.045093 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -32.485 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -389.155327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.155327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.285186 (E_RNA) where: Base-Base interactions energy: -257.304 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.277 local terms energy: -131.704117 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -33.629 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: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -370.333469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.333469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.486805 (E_RNA) where: Base-Base interactions energy: -241.183 where: short stacking energy: -105.963 Base-Backbone interact. energy: -0.029 local terms energy: -129.274615 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -361.213328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.213328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.509937 (E_RNA) where: Base-Base interactions energy: -244.259 where: short stacking energy: -101.591 Base-Backbone interact. energy: -0.039 local terms energy: -117.211659 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -25.689 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: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -349.715605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.715605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.929182 (E_RNA) where: Base-Base interactions energy: -224.185 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.483 local terms energy: -125.260596 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -27.484 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: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -336.929567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.929567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.318100 (E_RNA) where: Base-Base interactions energy: -230.512 where: short stacking energy: -96.138 Base-Backbone interact. energy: -0.282 local terms energy: -106.523849 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -23.738 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: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -340.676210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.676210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.178026 (E_RNA) where: Base-Base interactions energy: -233.836 where: short stacking energy: -101.421 Base-Backbone interact. energy: 1.492 local terms energy: -108.833973 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -26.724 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: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -459.391091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.391091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.517038 (E_RNA) where: Base-Base interactions energy: -320.302 where: short stacking energy: -131.768 Base-Backbone interact. energy: -1.245 local terms energy: -137.970068 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -35.539 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -436.096139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.096139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.161238 (E_RNA) where: Base-Base interactions energy: -298.020 where: short stacking energy: -121.363 Base-Backbone interact. energy: -0.198 local terms energy: -137.943219 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 0.065 (S_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: 28 Temperature: 1.000000 Total energy: -404.571299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.571299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.700609 (E_RNA) where: Base-Base interactions energy: -270.360 where: short stacking energy: -116.624 Base-Backbone interact. energy: -0.552 local terms energy: -133.788848 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -385.010554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.010554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.167207 (E_RNA) where: Base-Base interactions energy: -260.838 where: short stacking energy: -121.182 Base-Backbone interact. energy: -0.124 local terms energy: -124.204734 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 0.157 (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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -387.473643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.473643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.714564 (E_RNA) where: Base-Base interactions energy: -250.550 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.337 local terms energy: -136.827410 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -33.204 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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -379.281431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.281431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.583243 (E_RNA) where: Base-Base interactions energy: -243.749 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.652 local terms energy: -135.181765 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -364.699619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.699619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.865312 (E_RNA) where: Base-Base interactions energy: -243.577 where: short stacking energy: -101.628 Base-Backbone interact. energy: -0.116 local terms energy: -121.171897 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -24.487 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: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -358.093176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.093176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.243678 (E_RNA) where: Base-Base interactions energy: -242.415 where: short stacking energy: -102.458 Base-Backbone interact. energy: 0.145 local terms energy: -115.973551 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -23.841 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: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -339.978582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.978582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.069663 (E_RNA) where: Base-Base interactions energy: -233.407 where: short stacking energy: -106.514 Base-Backbone interact. energy: 1.540 local terms energy: -108.202973 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -23.493 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: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -341.790396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.790396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.728339 (E_RNA) where: Base-Base interactions energy: -243.178 where: short stacking energy: -97.942 Base-Backbone interact. energy: -1.891 local terms energy: -97.659402 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -458.690236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.690236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891738 (E_RNA) where: Base-Base interactions energy: -321.081 where: short stacking energy: -131.558 Base-Backbone interact. energy: -1.172 local terms energy: -136.638671 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -36.762 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -434.861322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.861322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.960914 (E_RNA) where: Base-Base interactions energy: -302.921 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.584 local terms energy: -131.455735 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -401.777844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.777844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.926299 (E_RNA) where: Base-Base interactions energy: -266.033 where: short stacking energy: -112.980 Base-Backbone interact. energy: -0.487 local terms energy: -135.406476 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -33.288 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: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -383.616543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.616543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.040351 (E_RNA) where: Base-Base interactions energy: -257.047 where: short stacking energy: -108.662 Base-Backbone interact. energy: -0.200 local terms energy: -126.793376 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -36.484 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: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -374.794832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.794832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.834763 (E_RNA) where: Base-Base interactions energy: -245.249 where: short stacking energy: -105.367 Base-Backbone interact. energy: -0.036 local terms energy: -129.549228 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -366.796566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.796566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.128314 (E_RNA) where: Base-Base interactions energy: -254.323 where: short stacking energy: -109.499 Base-Backbone interact. energy: -1.340 local terms energy: -111.465691 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -362.441587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.441587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.905656 (E_RNA) where: Base-Base interactions energy: -239.701 where: short stacking energy: -106.043 Base-Backbone interact. energy: -0.668 local terms energy: -122.536639 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -31.039 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -351.799536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.799536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.882336 (E_RNA) where: Base-Base interactions energy: -239.403 where: short stacking energy: -103.817 Base-Backbone interact. energy: -1.332 local terms energy: -111.147444 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -348.943759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.943759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.165921 (E_RNA) where: Base-Base interactions energy: -229.170 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.359 local terms energy: -119.637078 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -23.869 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: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -332.379901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.379901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.559775 (E_RNA) where: Base-Base interactions energy: -232.798 where: short stacking energy: -93.957 Base-Backbone interact. energy: -1.000 local terms energy: -98.761567 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -22.017 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: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -464.851115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.851115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.018094 (E_RNA) where: Base-Base interactions energy: -320.802 where: short stacking energy: -133.585 Base-Backbone interact. energy: -0.385 local terms energy: -143.831828 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -38.257 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: 30 Temperature: 0.950000 Total energy: -423.417363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.417363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.643548 (E_RNA) where: Base-Base interactions energy: -289.457 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.625 local terms energy: -133.560914 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -31.185 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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -386.891892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.891892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.964979 (E_RNA) where: Base-Base interactions energy: -271.293 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.100 local terms energy: -115.571527 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -383.455429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.455429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.891551 (E_RNA) where: Base-Base interactions energy: -256.363 where: short stacking energy: -115.500 Base-Backbone interact. energy: 0.002 local terms energy: -127.529620 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -34.219 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -381.998811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.998811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.048039 (E_RNA) where: Base-Base interactions energy: -254.130 where: short stacking energy: -116.176 Base-Backbone interact. energy: 0.100 local terms energy: -128.017933 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.049 (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: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -370.088946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.088946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.556450 (E_RNA) where: Base-Base interactions energy: -248.903 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.431 local terms energy: -121.222502 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -367.032820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.032820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.151570 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -110.363 Base-Backbone interact. energy: -0.336 local terms energy: -111.514542 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -345.814726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.814726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.621157 (E_RNA) where: Base-Base interactions energy: -225.971 where: short stacking energy: -96.799 Base-Backbone interact. energy: -0.013 local terms energy: -120.637044 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -339.920401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.920401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.168465 (E_RNA) where: Base-Base interactions energy: -232.753 where: short stacking energy: -93.875 Base-Backbone interact. energy: -1.343 local terms energy: -106.072436 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -25.473 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: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -332.175285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.175285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.419666 (E_RNA) where: Base-Base interactions energy: -232.389 where: short stacking energy: -91.166 Base-Backbone interact. energy: -0.356 local terms energy: -99.675298 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -23.102 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: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -464.330539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.330539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.450352 (E_RNA) where: Base-Base interactions energy: -323.522 where: short stacking energy: -125.455 Base-Backbone interact. energy: -0.174 local terms energy: -140.754476 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -36.389 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: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -429.567841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.567841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.587515 (E_RNA) where: Base-Base interactions energy: -286.153 where: short stacking energy: -137.026 Base-Backbone interact. energy: -0.181 local terms energy: -143.253563 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -395.904328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.904328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.166308 (E_RNA) where: Base-Base interactions energy: -278.364 where: short stacking energy: -124.542 Base-Backbone interact. energy: -0.817 local terms energy: -116.985294 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -36.829 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: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -387.730045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.730045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875912 (E_RNA) where: Base-Base interactions energy: -254.464 where: short stacking energy: -106.030 Base-Backbone interact. energy: -0.247 local terms energy: -133.164511 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -31.877 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: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -383.880082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.880082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.246596 (E_RNA) where: Base-Base interactions energy: -255.551 where: short stacking energy: -111.512 Base-Backbone interact. energy: -0.805 local terms energy: -127.889819 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -374.556094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.556094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.724435 (E_RNA) where: Base-Base interactions energy: -251.637 where: short stacking energy: -117.346 Base-Backbone interact. energy: 1.267 local terms energy: -124.353854 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -30.479 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -372.915039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.915039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.128412 (E_RNA) where: Base-Base interactions energy: -244.995 where: short stacking energy: -110.020 Base-Backbone interact. energy: 0.374 local terms energy: -128.507122 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -24.581 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: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -359.254108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.254108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.324249 (E_RNA) where: Base-Base interactions energy: -256.093 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.343 local terms energy: -102.888311 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -26.343 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: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -360.936934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.936934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.962574 (E_RNA) where: Base-Base interactions energy: -239.655 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.219 local terms energy: -121.088787 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 0.026 (S_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: 31 Temperature: 1.350000 Total energy: -329.949378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.949378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.887981 (E_RNA) where: Base-Base interactions energy: -226.555 where: short stacking energy: -91.578 Base-Backbone interact. energy: -0.364 local terms energy: -103.969256 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -466.094280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.094280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.124510 (E_RNA) where: Base-Base interactions energy: -320.773 where: short stacking energy: -134.534 Base-Backbone interact. energy: -0.744 local terms energy: -144.607629 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -417.150137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.150137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.286191 (E_RNA) where: Base-Base interactions energy: -279.664 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.340 local terms energy: -137.282397 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -33.027 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: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -381.558924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.558924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.912268 (E_RNA) where: Base-Base interactions energy: -262.258 where: short stacking energy: -115.741 Base-Backbone interact. energy: 0.149 local terms energy: -119.803064 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -27.449 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -398.549532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.549532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.555129 (E_RNA) where: Base-Base interactions energy: -264.796 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.367 local terms energy: -133.392423 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.006 (S_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: 32 Temperature: 1.100000 Total energy: -371.894643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.894643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.944154 (E_RNA) where: Base-Base interactions energy: -254.460 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.268 local terms energy: -117.215585 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -365.441237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.441237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.558746 (E_RNA) where: Base-Base interactions energy: -243.619 where: short stacking energy: -99.048 Base-Backbone interact. energy: -0.165 local terms energy: -121.775311 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -377.188512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.188512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.275149 (E_RNA) where: Base-Base interactions energy: -254.955 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.546 local terms energy: -121.774539 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.087 (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: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -350.840409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.840409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.053034 (E_RNA) where: Base-Base interactions energy: -240.187 where: short stacking energy: -102.548 Base-Backbone interact. energy: -1.248 local terms energy: -109.618653 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -23.173 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: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -358.449891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.449891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.116648 (E_RNA) where: Base-Base interactions energy: -241.193 where: short stacking energy: -105.884 Base-Backbone interact. energy: -0.397 local terms energy: -117.526510 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -28.435 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: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -310.148535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.148535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.560969 (E_RNA) where: Base-Base interactions energy: -210.764 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.996 local terms energy: -99.800764 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -455.539315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.539315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.605658 (E_RNA) where: Base-Base interactions energy: -321.226 where: short stacking energy: -137.055 Base-Backbone interact. energy: -0.125 local terms energy: -134.254953 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -404.944154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.944154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.480166 (E_RNA) where: Base-Base interactions energy: -268.109 where: short stacking energy: -125.452 Base-Backbone interact. energy: -0.058 local terms energy: -137.313545 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -33.926 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -413.942465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.942465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.206916 (E_RNA) where: Base-Base interactions energy: -282.906 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.314 local terms energy: -130.986529 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -36.678 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: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -385.184223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.184223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.496050 (E_RNA) where: Base-Base interactions energy: -245.922 where: short stacking energy: -97.390 Base-Backbone interact. energy: -0.473 local terms energy: -139.101321 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -30.711 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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -389.319367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.319367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.388057 (E_RNA) where: Base-Base interactions energy: -261.490 where: short stacking energy: -112.289 Base-Backbone interact. energy: -0.551 local terms energy: -127.347181 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -25.225 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -425.211605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.211605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.303509 (E_RNA) where: Base-Base interactions energy: -299.075 where: short stacking energy: -121.139 Base-Backbone interact. energy: -0.751 local terms energy: -125.477326 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -357.886967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.886967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.963159 (E_RNA) where: Base-Base interactions energy: -238.952 where: short stacking energy: -109.372 Base-Backbone interact. energy: -0.450 local terms energy: -118.561176 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -25.086 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: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -356.378398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.378398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.480229 (E_RNA) where: Base-Base interactions energy: -238.235 where: short stacking energy: -103.114 Base-Backbone interact. energy: -0.577 local terms energy: -117.668192 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -26.645 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: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -342.058779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.058779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.583485 (E_RNA) where: Base-Base interactions energy: -228.328 where: short stacking energy: -94.382 Base-Backbone interact. energy: 0.799 local terms energy: -115.055333 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -328.106728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.106728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.325348 (E_RNA) where: Base-Base interactions energy: -236.204 where: short stacking energy: -94.159 Base-Backbone interact. energy: 0.087 local terms energy: -92.208338 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -16.710 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -462.836106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.836106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.997947 (E_RNA) where: Base-Base interactions energy: -326.587 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.105 local terms energy: -136.306204 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -41.709 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -392.489823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.489823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.681569 (E_RNA) where: Base-Base interactions energy: -268.819 where: short stacking energy: -129.958 Base-Backbone interact. energy: -0.056 local terms energy: -123.806868 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -30.693 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: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -397.502914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.502914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.717681 (E_RNA) where: Base-Base interactions energy: -273.385 where: short stacking energy: -110.657 Base-Backbone interact. energy: -1.128 local terms energy: -123.204569 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -28.531 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: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -404.781382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.781382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.865604 (E_RNA) where: Base-Base interactions energy: -270.976 where: short stacking energy: -124.885 Base-Backbone interact. energy: -0.319 local terms energy: -133.570404 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -429.201304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.201304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.261786 (E_RNA) where: Base-Base interactions energy: -293.106 where: short stacking energy: -120.923 Base-Backbone interact. energy: 0.137 local terms energy: -136.292320 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -34.469 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: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -382.171154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.171154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.276734 (E_RNA) where: Base-Base interactions energy: -263.255 where: short stacking energy: -103.357 Base-Backbone interact. energy: -0.704 local terms energy: -118.318332 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -382.097211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.097211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.492130 (E_RNA) where: Base-Base interactions energy: -265.738 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.170 local terms energy: -116.584212 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -37.811 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: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -348.285814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.285814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.353614 (E_RNA) where: Base-Base interactions energy: -226.969 where: short stacking energy: -91.661 Base-Backbone interact. energy: -0.920 local terms energy: -120.464515 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -343.915079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.915079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.078050 (E_RNA) where: Base-Base interactions energy: -231.386 where: short stacking energy: -101.582 Base-Backbone interact. energy: -0.530 local terms energy: -112.162063 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -337.855153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.855153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.316153 (E_RNA) where: Base-Base interactions energy: -230.075 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.111 local terms energy: -108.130182 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -26.511 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: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -464.864931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.864931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.067121 (E_RNA) where: Base-Base interactions energy: -325.079 where: short stacking energy: -134.944 Base-Backbone interact. energy: -0.485 local terms energy: -139.503893 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -39.950 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -402.820693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.820693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.099353 (E_RNA) where: Base-Base interactions energy: -262.153 where: short stacking energy: -111.149 Base-Backbone interact. energy: -1.176 local terms energy: -139.770552 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -409.942004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.942004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.159942 (E_RNA) where: Base-Base interactions energy: -270.795 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.138 local terms energy: -139.227157 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -34.612 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: 35 Temperature: 1.050000 Total energy: -441.540225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.540225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.928250 (E_RNA) where: Base-Base interactions energy: -316.623 where: short stacking energy: -125.685 Base-Backbone interact. energy: -0.387 local terms energy: -124.918238 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -35.803 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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -367.977704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.977704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.455394 (E_RNA) where: Base-Base interactions energy: -241.520 where: short stacking energy: -104.446 Base-Backbone interact. energy: -0.984 local terms energy: -125.951371 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -382.026492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.026492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.976014 (E_RNA) where: Base-Base interactions energy: -251.450 where: short stacking energy: -118.098 Base-Backbone interact. energy: -0.016 local terms energy: -131.510130 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -354.528985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.528985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.974096 (E_RNA) where: Base-Base interactions energy: -238.670 where: short stacking energy: -107.739 Base-Backbone interact. energy: -2.017 local terms energy: -114.287552 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -26.606 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: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -359.461319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.461319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.612660 (E_RNA) where: Base-Base interactions energy: -251.203 where: short stacking energy: -102.841 Base-Backbone interact. energy: -0.502 local terms energy: -107.907671 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -27.641 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: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -345.879327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.879327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.083869 (E_RNA) where: Base-Base interactions energy: -239.653 where: short stacking energy: -101.765 Base-Backbone interact. energy: 0.161 local terms energy: -106.592376 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -340.848572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.848572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.181396 (E_RNA) where: Base-Base interactions energy: -238.019 where: short stacking energy: -96.387 Base-Backbone interact. energy: 2.498 local terms energy: -105.660292 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -18.070 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: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -466.681880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.681880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.933668 (E_RNA) where: Base-Base interactions energy: -328.485 where: short stacking energy: -132.937 Base-Backbone interact. energy: -0.501 local terms energy: -137.947935 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -37.215 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -398.084835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.084835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.124378 (E_RNA) where: Base-Base interactions energy: -268.051 where: short stacking energy: -111.763 Base-Backbone interact. energy: -0.254 local terms energy: -129.819182 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -454.351171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.351171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.403815 (E_RNA) where: Base-Base interactions energy: -320.225 where: short stacking energy: -129.934 Base-Backbone interact. energy: 0.323 local terms energy: -134.501269 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -402.734410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.734410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.883801 (E_RNA) where: Base-Base interactions energy: -280.473 where: short stacking energy: -122.492 Base-Backbone interact. energy: -0.512 local terms energy: -121.899155 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -378.418122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.418122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.464368 (E_RNA) where: Base-Base interactions energy: -251.733 where: short stacking energy: -111.607 Base-Backbone interact. energy: 0.130 local terms energy: -126.861353 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -370.845054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.845054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.925972 (E_RNA) where: Base-Base interactions energy: -245.992 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.722 local terms energy: -124.211430 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -366.866525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.866525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.041578 (E_RNA) where: Base-Base interactions energy: -242.937 where: short stacking energy: -110.746 Base-Backbone interact. energy: -0.468 local terms energy: -123.636813 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -28.485 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: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -338.111166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.111166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.163352 (E_RNA) where: Base-Base interactions energy: -239.991 where: short stacking energy: -108.171 Base-Backbone interact. energy: -0.660 local terms energy: -97.511869 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -347.193624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.193624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.330571 (E_RNA) where: Base-Base interactions energy: -238.974 where: short stacking energy: -91.244 Base-Backbone interact. energy: -0.723 local terms energy: -107.633427 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -22.580 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: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -329.424848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.424848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.535265 (E_RNA) where: Base-Base interactions energy: -235.045 where: short stacking energy: -100.155 Base-Backbone interact. energy: 3.908 local terms energy: -98.398250 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -21.885 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: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -465.740980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.740980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.830528 (E_RNA) where: Base-Base interactions energy: -328.281 where: short stacking energy: -129.228 Base-Backbone interact. energy: 0.183 local terms energy: -137.732931 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -449.302409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.302409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.450036 (E_RNA) where: Base-Base interactions energy: -305.584 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.607 local terms energy: -143.258964 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -33.553 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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -392.931293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.931293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.098479 (E_RNA) where: Base-Base interactions energy: -257.507 where: short stacking energy: -110.572 Base-Backbone interact. energy: -0.791 local terms energy: -134.801060 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -30.713 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -396.164217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.164217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.569020 (E_RNA) where: Base-Base interactions energy: -269.110 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.098 local terms energy: -127.361421 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -37.132 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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -378.981591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.981591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.554085 (E_RNA) where: Base-Base interactions energy: -253.505 where: short stacking energy: -110.749 Base-Backbone interact. energy: -0.138 local terms energy: -125.910825 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -28.566 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: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -368.079537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.079537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.542241 (E_RNA) where: Base-Base interactions energy: -245.176 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.320 local terms energy: -123.046028 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -29.353 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: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -358.315070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.315070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.802772 (E_RNA) where: Base-Base interactions energy: -248.109 where: short stacking energy: -110.442 Base-Backbone interact. energy: -0.070 local terms energy: -110.623609 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -386.811139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.811139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893957 (E_RNA) where: Base-Base interactions energy: -258.294 where: short stacking energy: -109.762 Base-Backbone interact. energy: -0.083 local terms energy: -128.516930 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -347.277869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.277869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.413141 (E_RNA) where: Base-Base interactions energy: -230.442 where: short stacking energy: -101.536 Base-Backbone interact. energy: -1.607 local terms energy: -115.364826 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -24.096 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: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -327.846861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.846861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.017300 (E_RNA) where: Base-Base interactions energy: -224.728 where: short stacking energy: -92.487 Base-Backbone interact. energy: 2.704 local terms energy: -105.993447 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -21.464 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: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -457.214550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.214550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.321617 (E_RNA) where: Base-Base interactions energy: -320.775 where: short stacking energy: -126.833 Base-Backbone interact. energy: -0.565 local terms energy: -135.981518 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -35.422 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -455.059963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.059963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.086547 (E_RNA) where: Base-Base interactions energy: -318.647 where: short stacking energy: -127.238 Base-Backbone interact. energy: -0.445 local terms energy: -135.994068 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -409.059926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.059926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.060231 (E_RNA) where: Base-Base interactions energy: -269.661 where: short stacking energy: -123.715 Base-Backbone interact. energy: -1.081 local terms energy: -138.318760 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -391.548085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.548085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.042117 (E_RNA) where: Base-Base interactions energy: -259.100 where: short stacking energy: -117.797 Base-Backbone interact. energy: 0.842 local terms energy: -133.784020 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -372.498989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.498989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.784971 (E_RNA) where: Base-Base interactions energy: -247.674 where: short stacking energy: -101.542 Base-Backbone interact. energy: -1.266 local terms energy: -123.845001 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -369.106801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.106801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.489150 (E_RNA) where: Base-Base interactions energy: -244.974 where: short stacking energy: -103.304 Base-Backbone interact. energy: -0.606 local terms energy: -123.909292 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -27.663 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: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -372.080895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.080895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.619173 (E_RNA) where: Base-Base interactions energy: -250.709 where: short stacking energy: -105.064 Base-Backbone interact. energy: 0.301 local terms energy: -122.211676 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -31.937 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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -356.957094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.957094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.061791 (E_RNA) where: Base-Base interactions energy: -236.934 where: short stacking energy: -101.476 Base-Backbone interact. energy: -0.230 local terms energy: -119.897122 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -334.795456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.795456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.060086 (E_RNA) where: Base-Base interactions energy: -222.871 where: short stacking energy: -88.306 Base-Backbone interact. energy: 0.544 local terms energy: -112.732810 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -21.935 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -297.514321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.514321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.198368 (E_RNA) where: Base-Base interactions energy: -200.071 where: short stacking energy: -77.763 Base-Backbone interact. energy: -0.545 local terms energy: -97.583106 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -14.059 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: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -471.459712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.459712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.679972 (E_RNA) where: Base-Base interactions energy: -329.632 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.043 local terms energy: -142.005458 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -38.192 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -458.355807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.355807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.424885 (E_RNA) where: Base-Base interactions energy: -321.803 where: short stacking energy: -122.301 Base-Backbone interact. energy: -0.293 local terms energy: -136.328449 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -34.899 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -408.311394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.311394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.348984 (E_RNA) where: Base-Base interactions energy: -269.856 where: short stacking energy: -116.442 Base-Backbone interact. energy: -0.029 local terms energy: -138.464605 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -386.367663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.367663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.426287 (E_RNA) where: Base-Base interactions energy: -257.605 where: short stacking energy: -112.832 Base-Backbone interact. energy: -0.637 local terms energy: -128.184372 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 0.059 (S_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: 39 Temperature: 1.100000 Total energy: -370.467277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.467277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.648469 (E_RNA) where: Base-Base interactions energy: -241.015 where: short stacking energy: -106.209 Base-Backbone interact. energy: -0.168 local terms energy: -129.466128 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -26.260 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: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -387.966186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.966186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.258059 (E_RNA) where: Base-Base interactions energy: -267.818 where: short stacking energy: -120.107 Base-Backbone interact. energy: -0.639 local terms energy: -119.801586 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -30.993 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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -351.969590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.969590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.971202 (E_RNA) where: Base-Base interactions energy: -242.476 where: short stacking energy: -92.068 Base-Backbone interact. energy: 0.341 local terms energy: -109.836339 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.002 (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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -350.537340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.537340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.800653 (E_RNA) where: Base-Base interactions energy: -245.193 where: short stacking energy: -98.886 Base-Backbone interact. energy: -0.174 local terms energy: -105.433426 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -26.515 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -344.108760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.108760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.186821 (E_RNA) where: Base-Base interactions energy: -238.898 where: short stacking energy: -102.491 Base-Backbone interact. energy: 2.333 local terms energy: -107.622106 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -29.417 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: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -311.248168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.248168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.916938 (E_RNA) where: Base-Base interactions energy: -207.625 where: short stacking energy: -93.647 Base-Backbone interact. energy: -0.196 local terms energy: -106.096099 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -21.995 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: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -471.766513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.766513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.807625 (E_RNA) where: Base-Base interactions energy: -333.382 where: short stacking energy: -133.242 Base-Backbone interact. energy: -0.686 local terms energy: -137.740258 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -461.465552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.465552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.581692 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -132.683 Base-Backbone interact. energy: -0.348 local terms energy: -138.332690 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -396.268748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.268748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.318745 (E_RNA) where: Base-Base interactions energy: -267.756 where: short stacking energy: -118.110 Base-Backbone interact. energy: -0.121 local terms energy: -128.441628 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -384.588568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.588568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.867843 (E_RNA) where: Base-Base interactions energy: -255.008 where: short stacking energy: -115.019 Base-Backbone interact. energy: -0.303 local terms energy: -129.556741 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -27.624 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: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -372.230128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.230128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.573519 (E_RNA) where: Base-Base interactions energy: -250.897 where: short stacking energy: -107.512 Base-Backbone interact. energy: -0.257 local terms energy: -121.419351 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -22.913 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -381.108210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.108210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.498518 (E_RNA) where: Base-Base interactions energy: -244.529 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.114 local terms energy: -136.854825 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -33.854 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: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -364.625608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.625608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.808620 (E_RNA) where: Base-Base interactions energy: -247.362 where: short stacking energy: -107.406 Base-Backbone interact. energy: -0.136 local terms energy: -117.310206 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -23.686 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: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -384.910749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.910749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.074408 (E_RNA) where: Base-Base interactions energy: -264.066 where: short stacking energy: -111.406 Base-Backbone interact. energy: 0.096 local terms energy: -121.104767 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -30.144 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: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -351.677207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.677207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.883936 (E_RNA) where: Base-Base interactions energy: -245.702 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.301 local terms energy: -105.881278 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -30.175 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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -287.806594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.806594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.048116 (E_RNA) where: Base-Base interactions energy: -203.696 where: short stacking energy: -77.167 Base-Backbone interact. energy: -0.570 local terms energy: -83.782270 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -12.567 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: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -461.173801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.173801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.260151 (E_RNA) where: Base-Base interactions energy: -320.862 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.845 local terms energy: -139.553358 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.086 (S_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: 41 Temperature: 0.950000 Total energy: -461.991559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.991559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.128248 (E_RNA) where: Base-Base interactions energy: -323.916 where: short stacking energy: -135.534 Base-Backbone interact. energy: 2.299 local terms energy: -140.510938 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -39.998 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -397.657431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.657431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.744334 (E_RNA) where: Base-Base interactions energy: -266.341 where: short stacking energy: -113.187 Base-Backbone interact. energy: -0.727 local terms energy: -130.675667 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -387.666381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.666381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.954262 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -119.006 Base-Backbone interact. energy: -0.115 local terms energy: -125.747177 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -370.493477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.493477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.508065 (E_RNA) where: Base-Base interactions energy: -243.803 where: short stacking energy: -102.149 Base-Backbone interact. energy: 1.379 local terms energy: -128.083931 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -375.580371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.580371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.754318 (E_RNA) where: Base-Base interactions energy: -263.208 where: short stacking energy: -123.550 Base-Backbone interact. energy: 0.629 local terms energy: -113.175679 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -30.673 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -374.038266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.038266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.178204 (E_RNA) where: Base-Base interactions energy: -254.067 where: short stacking energy: -106.215 Base-Backbone interact. energy: -0.627 local terms energy: -119.483557 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -29.018 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: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -355.989373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.989373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.088711 (E_RNA) where: Base-Base interactions energy: -252.438 where: short stacking energy: -103.873 Base-Backbone interact. energy: -0.408 local terms energy: -103.242783 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.099 (S_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: 41 Temperature: 1.300000 Total energy: -337.383674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.383674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.745782 (E_RNA) where: Base-Base interactions energy: -226.026 where: short stacking energy: -90.813 Base-Backbone interact. energy: 2.450 local terms energy: -114.169172 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -20.055 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: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -334.457120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.457120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.230591 (E_RNA) where: Base-Base interactions energy: -218.482 where: short stacking energy: -95.754 Base-Backbone interact. energy: 0.020 local terms energy: -116.768213 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -30.494 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: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -468.592800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.592800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.909253 (E_RNA) where: Base-Base interactions energy: -327.439 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.143 local terms energy: -141.327497 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -462.070627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.070627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.173588 (E_RNA) where: Base-Base interactions energy: -321.408 where: short stacking energy: -122.510 Base-Backbone interact. energy: -1.182 local terms energy: -139.582929 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -39.378 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: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -395.876618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.876618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.085445 (E_RNA) where: Base-Base interactions energy: -262.120 where: short stacking energy: -119.544 Base-Backbone interact. energy: -0.181 local terms energy: -133.785102 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -386.318119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.318119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.590473 (E_RNA) where: Base-Base interactions energy: -259.346 where: short stacking energy: -119.085 Base-Backbone interact. energy: -0.224 local terms energy: -127.019947 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -32.105 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -374.676831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.676831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.810179 (E_RNA) where: Base-Base interactions energy: -251.147 where: short stacking energy: -112.366 Base-Backbone interact. energy: 0.326 local terms energy: -123.988916 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -27.791 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -374.268555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.268555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.564750 (E_RNA) where: Base-Base interactions energy: -246.820 where: short stacking energy: -105.787 Base-Backbone interact. energy: -0.089 local terms energy: -127.656556 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -33.899 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: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -370.586065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.586065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.836447 (E_RNA) where: Base-Base interactions energy: -254.308 where: short stacking energy: -113.639 Base-Backbone interact. energy: -0.742 local terms energy: -115.786676 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -27.620 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: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -354.562683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.562683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.709018 (E_RNA) where: Base-Base interactions energy: -238.745 where: short stacking energy: -94.257 Base-Backbone interact. energy: -2.156 local terms energy: -113.808507 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -24.988 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -355.430851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.430851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.563539 (E_RNA) where: Base-Base interactions energy: -239.951 where: short stacking energy: -93.629 Base-Backbone interact. energy: -0.482 local terms energy: -115.130050 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -25.469 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: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -333.525324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.525324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.135974 (E_RNA) where: Base-Base interactions energy: -229.978 where: short stacking energy: -100.010 Base-Backbone interact. energy: -0.860 local terms energy: -103.298376 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -22.768 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: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -466.192896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.192896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.200093 (E_RNA) where: Base-Base interactions energy: -325.750 where: short stacking energy: -131.051 Base-Backbone interact. energy: -0.692 local terms energy: -139.758614 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -462.807507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.807507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.027130 (E_RNA) where: Base-Base interactions energy: -318.548 where: short stacking energy: -123.098 Base-Backbone interact. energy: -0.113 local terms energy: -144.365705 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -37.284 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: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -392.003608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.003608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.609885 (E_RNA) where: Base-Base interactions energy: -266.653 where: short stacking energy: -119.391 Base-Backbone interact. energy: -0.166 local terms energy: -125.791049 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -393.232359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.232359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.478111 (E_RNA) where: Base-Base interactions energy: -261.511 where: short stacking energy: -112.026 Base-Backbone interact. energy: -0.448 local terms energy: -131.519183 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -33.523 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: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -373.499511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.499511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.499511 (E_RNA) where: Base-Base interactions energy: -262.596 where: short stacking energy: -107.952 Base-Backbone interact. energy: 0.601 local terms energy: -111.504812 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -376.013817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.013817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.047778 (E_RNA) where: Base-Base interactions energy: -254.488 where: short stacking energy: -108.646 Base-Backbone interact. energy: 0.503 local terms energy: -122.062624 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -357.895352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.895352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.987844 (E_RNA) where: Base-Base interactions energy: -239.858 where: short stacking energy: -104.621 Base-Backbone interact. energy: -0.105 local terms energy: -118.024741 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -362.052609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.052609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.243036 (E_RNA) where: Base-Base interactions energy: -245.099 where: short stacking energy: -103.950 Base-Backbone interact. energy: -0.728 local terms energy: -116.416278 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -26.710 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: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -338.452053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.452053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.233249 (E_RNA) where: Base-Base interactions energy: -236.183 where: short stacking energy: -101.708 Base-Backbone interact. energy: -0.025 local terms energy: -103.025362 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -334.083976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.083976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.358739 (E_RNA) where: Base-Base interactions energy: -216.994 where: short stacking energy: -95.360 Base-Backbone interact. energy: 0.163 local terms energy: -117.528472 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -24.828 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: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -473.225973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.225973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.683366 (E_RNA) where: Base-Base interactions energy: -325.455 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.102 local terms energy: -148.126126 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -41.567 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: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -464.133901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.133901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.240677 (E_RNA) where: Base-Base interactions energy: -321.848 where: short stacking energy: -128.258 Base-Backbone interact. energy: 0.301 local terms energy: -142.693232 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -37.900 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -397.629281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.629281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.790764 (E_RNA) where: Base-Base interactions energy: -265.954 where: short stacking energy: -110.953 Base-Backbone interact. energy: -0.326 local terms energy: -131.511115 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -27.328 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: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -402.643555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.643555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.771905 (E_RNA) where: Base-Base interactions energy: -274.906 where: short stacking energy: -111.565 Base-Backbone interact. energy: -0.339 local terms energy: -127.526583 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -33.403 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: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -386.221709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.221709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.225612 (E_RNA) where: Base-Base interactions energy: -264.409 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.764 local terms energy: -121.053372 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -367.465549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.465549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.606768 (E_RNA) where: Base-Base interactions energy: -244.873 where: short stacking energy: -103.233 Base-Backbone interact. energy: 1.245 local terms energy: -123.978874 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -24.057 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -362.047453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.047453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.634412 (E_RNA) where: Base-Base interactions energy: -246.220 where: short stacking energy: -104.427 Base-Backbone interact. energy: -0.125 local terms energy: -116.290026 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -28.340 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -374.798725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.798725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.984350 (E_RNA) where: Base-Base interactions energy: -259.415 where: short stacking energy: -120.114 Base-Backbone interact. energy: -0.765 local terms energy: -114.803524 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -27.896 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: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -342.173873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.173873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.326195 (E_RNA) where: Base-Base interactions energy: -226.421 where: short stacking energy: -97.343 Base-Backbone interact. energy: -0.009 local terms energy: -115.895784 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -30.658 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: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -345.999806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.999806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.317824 (E_RNA) where: Base-Base interactions energy: -237.325 where: short stacking energy: -96.902 Base-Backbone interact. energy: -1.081 local terms energy: -107.911322 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -31.883 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: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -470.330707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.330707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.356578 (E_RNA) where: Base-Base interactions energy: -325.972 where: short stacking energy: -133.283 Base-Backbone interact. energy: -0.387 local terms energy: -143.997337 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -407.555329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.555329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.629854 (E_RNA) where: Base-Base interactions energy: -277.394 where: short stacking energy: -123.948 Base-Backbone interact. energy: -0.141 local terms energy: -130.094939 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -31.020 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -451.260146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.260146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.519848 (E_RNA) where: Base-Base interactions energy: -312.662 where: short stacking energy: -127.574 Base-Backbone interact. energy: -0.926 local terms energy: -137.932600 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -35.789 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -381.131216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.131216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.389897 (E_RNA) where: Base-Base interactions energy: -249.558 where: short stacking energy: -111.161 Base-Backbone interact. energy: -0.651 local terms energy: -131.180954 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -27.259 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: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -394.750208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.750208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.923224 (E_RNA) where: Base-Base interactions energy: -271.557 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.006 local terms energy: -123.359963 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -33.224 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: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -353.143454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.143454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.336870 (E_RNA) where: Base-Base interactions energy: -247.606 where: short stacking energy: -105.797 Base-Backbone interact. energy: -0.100 local terms energy: -105.631151 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -26.297 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: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -373.443214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.443214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.764051 (E_RNA) where: Base-Base interactions energy: -249.049 where: short stacking energy: -113.652 Base-Backbone interact. energy: 0.012 local terms energy: -124.726886 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -30.558 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -361.339398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.339398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.743658 (E_RNA) where: Base-Base interactions energy: -239.271 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.064 local terms energy: -122.408046 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -34.032 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: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -340.302260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.302260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.719443 (E_RNA) where: Base-Base interactions energy: -230.733 where: short stacking energy: -97.175 Base-Backbone interact. energy: -0.291 local terms energy: -109.696157 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -22.481 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: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -335.477157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.477157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.642211 (E_RNA) where: Base-Base interactions energy: -223.225 where: short stacking energy: -93.398 Base-Backbone interact. energy: 0.423 local terms energy: -112.840157 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -24.401 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: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -470.423032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.423032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.558412 (E_RNA) where: Base-Base interactions energy: -323.917 where: short stacking energy: -124.974 Base-Backbone interact. energy: -0.188 local terms energy: -146.453471 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -39.560 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -409.334725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.334725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.575526 (E_RNA) where: Base-Base interactions energy: -276.724 where: short stacking energy: -117.695 Base-Backbone interact. energy: 0.428 local terms energy: -133.279873 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -26.735 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: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -445.211700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.211700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.309304 (E_RNA) where: Base-Base interactions energy: -303.859 where: short stacking energy: -131.844 Base-Backbone interact. energy: 0.873 local terms energy: -142.323961 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -37.700 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: 46 Temperature: 1.050000 Total energy: -380.085912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.085912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.176180 (E_RNA) where: Base-Base interactions energy: -257.337 where: short stacking energy: -110.014 Base-Backbone interact. energy: -0.082 local terms energy: -122.757682 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -380.653243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.653243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.997003 (E_RNA) where: Base-Base interactions energy: -253.737 where: short stacking energy: -110.175 Base-Backbone interact. energy: -1.406 local terms energy: -125.853810 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -366.302349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.302349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.393828 (E_RNA) where: Base-Base interactions energy: -247.631 where: short stacking energy: -101.858 Base-Backbone interact. energy: -0.321 local terms energy: -118.442257 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -20.801 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -362.953407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.953407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.132579 (E_RNA) where: Base-Base interactions energy: -239.175 where: short stacking energy: -105.839 Base-Backbone interact. energy: 2.785 local terms energy: -126.742581 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -30.476 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -341.252851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.252851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.806548 (E_RNA) where: Base-Base interactions energy: -231.447 where: short stacking energy: -98.689 Base-Backbone interact. energy: 0.406 local terms energy: -110.765983 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -19.584 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: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -343.970921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.970921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.266090 (E_RNA) where: Base-Base interactions energy: -232.815 where: short stacking energy: -97.350 Base-Backbone interact. energy: -0.209 local terms energy: -111.241521 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -26.857 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: 46 Temperature: 1.350000 Total energy: -327.106809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.106809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.746982 (E_RNA) where: Base-Base interactions energy: -221.587 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.481 local terms energy: -105.679105 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -457.094450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.094450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.240791 (E_RNA) where: Base-Base interactions energy: -313.717 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.125 local terms energy: -143.398731 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -36.713 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -449.435702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.435702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.507140 (E_RNA) where: Base-Base interactions energy: -310.692 where: short stacking energy: -125.211 Base-Backbone interact. energy: -0.775 local terms energy: -138.040449 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -397.488607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.488607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.621846 (E_RNA) where: Base-Base interactions energy: -267.432 where: short stacking energy: -110.928 Base-Backbone interact. energy: -0.163 local terms energy: -130.026501 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -33.217 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: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -403.373232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.373232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.771815 (E_RNA) where: Base-Base interactions energy: -271.317 where: short stacking energy: -116.415 Base-Backbone interact. energy: -1.072 local terms energy: -131.382718 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -32.091 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -368.265255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.265255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.489253 (E_RNA) where: Base-Base interactions energy: -252.065 where: short stacking energy: -111.564 Base-Backbone interact. energy: 1.098 local terms energy: -117.522147 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -24.512 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -375.288152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.288152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.566203 (E_RNA) where: Base-Base interactions energy: -252.514 where: short stacking energy: -109.683 Base-Backbone interact. energy: 0.729 local terms energy: -123.780843 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -31.791 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: 47 Temperature: 1.200000 Total energy: -365.868793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.868793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.998891 (E_RNA) where: Base-Base interactions energy: -245.477 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.746 local terms energy: -119.775305 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -26.257 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: 47 Temperature: 1.250000 Total energy: -346.891156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.891156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.893443 (E_RNA) where: Base-Base interactions energy: -236.207 where: short stacking energy: -98.750 Base-Backbone interact. energy: -0.161 local terms energy: -110.525049 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -325.453014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.453014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.932080 (E_RNA) where: Base-Base interactions energy: -220.483 where: short stacking energy: -91.462 Base-Backbone interact. energy: -0.174 local terms energy: -105.275005 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.616 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -319.304570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.304570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.116280 (E_RNA) where: Base-Base interactions energy: -208.213 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.054 local terms energy: -112.848879 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -463.362362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.362362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.428402 (E_RNA) where: Base-Base interactions energy: -322.036 where: short stacking energy: -132.682 Base-Backbone interact. energy: -1.035 local terms energy: -140.357730 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.066 (S_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: 48 Temperature: 0.950000 Total energy: -453.827544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.827544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.971144 (E_RNA) where: Base-Base interactions energy: -307.801 where: short stacking energy: -110.192 Base-Backbone interact. energy: -1.454 local terms energy: -144.716227 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -35.788 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -413.459627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.459627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.626113 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.375 local terms energy: -139.572206 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -36.299 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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -397.998627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.998627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.156431 (E_RNA) where: Base-Base interactions energy: -267.622 where: short stacking energy: -114.811 Base-Backbone interact. energy: 0.065 local terms energy: -130.599761 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -31.254 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: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -381.915775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.915775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.043040 (E_RNA) where: Base-Base interactions energy: -259.038 where: short stacking energy: -106.526 Base-Backbone interact. energy: 0.071 local terms energy: -123.075816 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -24.766 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: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -370.020388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.020388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.500003 (E_RNA) where: Base-Base interactions energy: -242.801 where: short stacking energy: -112.408 Base-Backbone interact. energy: -0.156 local terms energy: -127.543681 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -31.304 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -367.890344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.890344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.106686 (E_RNA) where: Base-Base interactions energy: -248.424 where: short stacking energy: -106.593 Base-Backbone interact. energy: 2.369 local terms energy: -122.051336 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -30.029 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: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -356.483232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.483232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.948429 (E_RNA) where: Base-Base interactions energy: -237.208 where: short stacking energy: -108.331 Base-Backbone interact. energy: -0.550 local terms energy: -119.190458 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -31.260 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -343.311918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.311918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.429942 (E_RNA) where: Base-Base interactions energy: -239.040 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.221 local terms energy: -104.168868 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -334.482914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.482914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.900375 (E_RNA) where: Base-Base interactions energy: -223.678 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.024 local terms energy: -111.198252 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -23.852 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: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -467.047499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.047499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.088241 (E_RNA) where: Base-Base interactions energy: -315.934 where: short stacking energy: -130.945 Base-Backbone interact. energy: 0.355 local terms energy: -151.509846 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -452.526501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.526501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.582097 (E_RNA) where: Base-Base interactions energy: -317.614 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.256 local terms energy: -134.712772 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -38.654 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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -411.968622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.968622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.223108 (E_RNA) where: Base-Base interactions energy: -278.725 where: short stacking energy: -112.917 Base-Backbone interact. energy: 1.286 local terms energy: -134.784793 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -394.675106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.675106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.801001 (E_RNA) where: Base-Base interactions energy: -266.167 where: short stacking energy: -109.745 Base-Backbone interact. energy: -1.184 local terms energy: -127.449974 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -31.906 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -391.646487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.646487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.949510 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -114.975 Base-Backbone interact. energy: 1.868 local terms energy: -135.257446 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -36.687 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -372.764333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.764333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.896321 (E_RNA) where: Base-Base interactions energy: -261.509 where: short stacking energy: -107.467 Base-Backbone interact. energy: -1.079 local terms energy: -110.308497 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -395.202676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.202676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.334219 (E_RNA) where: Base-Base interactions energy: -273.876 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.099 local terms energy: -121.359268 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -356.643621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.643621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.304303 (E_RNA) where: Base-Base interactions energy: -228.973 where: short stacking energy: -101.001 Base-Backbone interact. energy: -0.980 local terms energy: -127.351120 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -27.677 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: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -352.793933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.793933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.884928 (E_RNA) where: Base-Base interactions energy: -239.152 where: short stacking energy: -101.757 Base-Backbone interact. energy: -0.348 local terms energy: -113.385122 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -23.754 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: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -308.517048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.517048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.767138 (E_RNA) where: Base-Base interactions energy: -198.069 where: short stacking energy: -87.664 Base-Backbone interact. energy: 0.288 local terms energy: -110.985999 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -21.965 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: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -472.727446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.727446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.770314 (E_RNA) where: Base-Base interactions energy: -326.862 where: short stacking energy: -129.881 Base-Backbone interact. energy: -0.291 local terms energy: -145.617456 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -456.458716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.458716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.516616 (E_RNA) where: Base-Base interactions energy: -311.735 where: short stacking energy: -124.593 Base-Backbone interact. energy: 0.295 local terms energy: -145.076960 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -396.202044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.202044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.202044 (E_RNA) where: Base-Base interactions energy: -271.569 where: short stacking energy: -124.521 Base-Backbone interact. energy: -0.398 local terms energy: -124.234310 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -408.357870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.357870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.477450 (E_RNA) where: Base-Base interactions energy: -280.447 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.169 local terms energy: -127.861450 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -35.054 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -390.920878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.920878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997501 (E_RNA) where: Base-Base interactions energy: -272.645 where: short stacking energy: -110.488 Base-Backbone interact. energy: -0.541 local terms energy: -117.811998 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -26.319 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: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -369.838709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.838709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.060084 (E_RNA) where: Base-Base interactions energy: -249.946 where: short stacking energy: -109.948 Base-Backbone interact. energy: -0.101 local terms energy: -120.012613 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -379.641539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.641539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.714512 (E_RNA) where: Base-Base interactions energy: -257.780 where: short stacking energy: -109.980 Base-Backbone interact. energy: -0.158 local terms energy: -121.776479 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -351.528964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.528964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.984629 (E_RNA) where: Base-Base interactions energy: -236.384 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.951 local terms energy: -114.648978 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -27.728 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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -356.143311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.143311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.405011 (E_RNA) where: Base-Base interactions energy: -238.721 where: short stacking energy: -94.944 Base-Backbone interact. energy: 0.598 local terms energy: -118.281370 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -24.298 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -349.735328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.735328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.185935 (E_RNA) where: Base-Base interactions energy: -233.845 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.588 local terms energy: -115.753403 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -21.486 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: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -466.696624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.696624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.811983 (E_RNA) where: Base-Base interactions energy: -318.200 where: short stacking energy: -131.506 Base-Backbone interact. energy: 0.041 local terms energy: -148.653820 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.115 (S_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: 51 Temperature: 0.950000 Total energy: -454.188961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.188961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.277493 (E_RNA) where: Base-Base interactions energy: -313.948 where: short stacking energy: -128.998 Base-Backbone interact. energy: -0.238 local terms energy: -140.090934 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -410.033113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.033113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.280042 (E_RNA) where: Base-Base interactions energy: -280.196 where: short stacking energy: -119.511 Base-Backbone interact. energy: -0.174 local terms energy: -129.909821 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -27.057 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: 51 Temperature: 1.050000 Total energy: -390.184748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.184748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.472483 (E_RNA) where: Base-Base interactions energy: -262.702 where: short stacking energy: -123.045 Base-Backbone interact. energy: -0.061 local terms energy: -127.710047 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -408.003014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.003014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.136251 (E_RNA) where: Base-Base interactions energy: -273.989 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.578 local terms energy: -133.569394 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -36.719 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: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -374.463672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.463672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.568812 (E_RNA) where: Base-Base interactions energy: -250.246 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.544 local terms energy: -123.778433 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -370.074047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.074047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.378854 (E_RNA) where: Base-Base interactions energy: -241.833 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.759 local terms energy: -127.786533 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -25.875 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -368.539301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.539301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.443981 (E_RNA) where: Base-Base interactions energy: -246.709 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.216 local terms energy: -122.518878 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -357.734062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.734062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.791677 (E_RNA) where: Base-Base interactions energy: -256.367 where: short stacking energy: -107.265 Base-Backbone interact. energy: 0.417 local terms energy: -101.841822 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.058 (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: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -336.202025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.202025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.409269 (E_RNA) where: Base-Base interactions energy: -231.847 where: short stacking energy: -91.690 Base-Backbone interact. energy: 1.141 local terms energy: -105.703112 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -17.959 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: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -460.578545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.578545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.610826 (E_RNA) where: Base-Base interactions energy: -322.396 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.105 local terms energy: -138.109919 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -462.099573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.099573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.126280 (E_RNA) where: Base-Base interactions energy: -319.296 where: short stacking energy: -132.931 Base-Backbone interact. energy: 0.521 local terms energy: -143.350793 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -393.558604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.558604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.604107 (E_RNA) where: Base-Base interactions energy: -259.843 where: short stacking energy: -116.664 Base-Backbone interact. energy: -0.093 local terms energy: -133.667555 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -390.669611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.669611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.782698 (E_RNA) where: Base-Base interactions energy: -259.694 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.142 local terms energy: -130.946374 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -30.576 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: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -410.137310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.137310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.356945 (E_RNA) where: Base-Base interactions energy: -283.549 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.581 local terms energy: -126.226591 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -36.970 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -367.444255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.444255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.470495 (E_RNA) where: Base-Base interactions energy: -257.208 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.020 local terms energy: -110.242340 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.026 (S_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: 52 Temperature: 1.200000 Total energy: -376.225549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.225549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.282162 (E_RNA) where: Base-Base interactions energy: -261.969 where: short stacking energy: -114.207 Base-Backbone interact. energy: -0.811 local terms energy: -113.502672 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -28.976 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -368.512197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.512197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.598246 (E_RNA) where: Base-Base interactions energy: -236.218 where: short stacking energy: -101.251 Base-Backbone interact. energy: -0.618 local terms energy: -131.761916 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -350.945237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.945237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.170525 (E_RNA) where: Base-Base interactions energy: -235.271 where: short stacking energy: -96.701 Base-Backbone interact. energy: -0.151 local terms energy: -115.748973 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -21.306 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: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -339.216516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.216516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.385006 (E_RNA) where: Base-Base interactions energy: -230.958 where: short stacking energy: -85.023 Base-Backbone interact. energy: -0.260 local terms energy: -108.167514 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -20.126 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: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -458.776464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.776464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.863171 (E_RNA) where: Base-Base interactions energy: -320.517 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.886 local terms energy: -137.459878 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -461.223519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.223519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.264562 (E_RNA) where: Base-Base interactions energy: -317.495 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.931 local terms energy: -142.838052 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -397.214593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.214593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.557711 (E_RNA) where: Base-Base interactions energy: -265.492 where: short stacking energy: -103.445 Base-Backbone interact. energy: 0.062 local terms energy: -132.127839 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -29.759 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -388.654660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.654660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.826376 (E_RNA) where: Base-Base interactions energy: -257.559 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.434 local terms energy: -130.834016 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -27.490 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: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -374.933725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.933725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.128212 (E_RNA) where: Base-Base interactions energy: -247.805 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.378 local terms energy: -126.944560 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -26.511 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -369.278840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.278840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.546629 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -106.400 Base-Backbone interact. energy: -0.192 local terms energy: -114.815868 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -22.227 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -350.032739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.032739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.239987 (E_RNA) where: Base-Base interactions energy: -242.207 where: short stacking energy: -103.173 Base-Backbone interact. energy: -0.155 local terms energy: -107.877903 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -22.624 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -351.128994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.128994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.268637 (E_RNA) where: Base-Base interactions energy: -235.243 where: short stacking energy: -97.921 Base-Backbone interact. energy: -0.610 local terms energy: -115.415602 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -21.218 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: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -353.949621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.949621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.053686 (E_RNA) where: Base-Base interactions energy: -235.654 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.166 local terms energy: -118.233604 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -24.983 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: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -347.820806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.820806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.027837 (E_RNA) where: Base-Base interactions energy: -229.667 where: short stacking energy: -93.944 Base-Backbone interact. energy: -0.447 local terms energy: -117.914055 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -23.665 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: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -463.424855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.424855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.641678 (E_RNA) where: Base-Base interactions energy: -318.524 where: short stacking energy: -130.529 Base-Backbone interact. energy: -0.700 local terms energy: -144.417753 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -37.371 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -455.783071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.783071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.129802 (E_RNA) where: Base-Base interactions energy: -316.575 where: short stacking energy: -131.203 Base-Backbone interact. energy: -0.934 local terms energy: -138.620761 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -37.794 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -411.877163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.877163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.933151 (E_RNA) where: Base-Base interactions energy: -274.978 where: short stacking energy: -122.133 Base-Backbone interact. energy: -0.629 local terms energy: -136.326298 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -33.438 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: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -408.108106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.108106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.522033 (E_RNA) where: Base-Base interactions energy: -274.276 where: short stacking energy: -121.196 Base-Backbone interact. energy: 0.049 local terms energy: -134.294353 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -373.597357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.597357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.778867 (E_RNA) where: Base-Base interactions energy: -252.742 where: short stacking energy: -106.680 Base-Backbone interact. energy: -0.252 local terms energy: -120.784732 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.182 (S_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: 54 Temperature: 1.150000 Total energy: -380.101379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.101379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.402537 (E_RNA) where: Base-Base interactions energy: -258.025 where: short stacking energy: -110.299 Base-Backbone interact. energy: -0.417 local terms energy: -121.960226 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -33.478 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: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -367.140181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.140181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.452309 (E_RNA) where: Base-Base interactions energy: -255.542 where: short stacking energy: -108.225 Base-Backbone interact. energy: 2.038 local terms energy: -113.947763 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -30.052 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -356.890482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.890482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.005411 (E_RNA) where: Base-Base interactions energy: -238.952 where: short stacking energy: -104.531 Base-Backbone interact. energy: -0.292 local terms energy: -117.761299 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -328.584662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.584662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.291195 (E_RNA) where: Base-Base interactions energy: -227.492 where: short stacking energy: -93.902 Base-Backbone interact. energy: 1.490 local terms energy: -103.288939 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -20.358 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -330.160282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.160282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.560365 (E_RNA) where: Base-Base interactions energy: -214.393 where: short stacking energy: -83.432 Base-Backbone interact. energy: -0.357 local terms energy: -115.810144 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -24.044 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: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -465.902631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.902631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.915466 (E_RNA) where: Base-Base interactions energy: -327.190 where: short stacking energy: -129.258 Base-Backbone interact. energy: -1.411 local terms energy: -137.314336 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -455.585412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.585412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.708486 (E_RNA) where: Base-Base interactions energy: -315.156 where: short stacking energy: -130.904 Base-Backbone interact. energy: -0.189 local terms energy: -140.363575 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -402.388392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.388392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.392774 (E_RNA) where: Base-Base interactions energy: -270.351 where: short stacking energy: -123.847 Base-Backbone interact. energy: -0.825 local terms energy: -131.217406 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -397.697345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.697345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.823464 (E_RNA) where: Base-Base interactions energy: -265.643 where: short stacking energy: -119.403 Base-Backbone interact. energy: -0.616 local terms energy: -131.564526 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -28.948 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: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -395.728786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.728786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.901238 (E_RNA) where: Base-Base interactions energy: -272.926 where: short stacking energy: -107.992 Base-Backbone interact. energy: 0.036 local terms energy: -123.011572 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -32.581 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -373.453587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.453587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.511207 (E_RNA) where: Base-Base interactions energy: -253.076 where: short stacking energy: -123.921 Base-Backbone interact. energy: -1.103 local terms energy: -120.332347 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -364.747089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.747089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.970142 (E_RNA) where: Base-Base interactions energy: -244.473 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.354 local terms energy: -120.143941 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -27.000 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -361.831230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.831230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.100997 (E_RNA) where: Base-Base interactions energy: -242.379 where: short stacking energy: -103.268 Base-Backbone interact. energy: -0.043 local terms energy: -119.678882 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -22.555 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -313.379624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.379624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.194968 (E_RNA) where: Base-Base interactions energy: -216.345 where: short stacking energy: -78.211 Base-Backbone interact. energy: -0.807 local terms energy: -97.042748 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -8.696 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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -329.088928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.088928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.475109 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -89.982 Base-Backbone interact. energy: -0.553 local terms energy: -103.672720 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -462.583351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.583351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.676274 (E_RNA) where: Base-Base interactions energy: -315.645 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.764 local terms energy: -146.266805 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -37.494 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -442.321495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.321495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.744925 (E_RNA) where: Base-Base interactions energy: -302.590 where: short stacking energy: -119.263 Base-Backbone interact. energy: 0.729 local terms energy: -140.884123 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -34.628 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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -393.151501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.151501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.233271 (E_RNA) where: Base-Base interactions energy: -269.454 where: short stacking energy: -119.305 Base-Backbone interact. energy: -0.132 local terms energy: -123.646984 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -29.095 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -384.472778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.472778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.787990 (E_RNA) where: Base-Base interactions energy: -258.620 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.178 local terms energy: -125.990504 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -24.581 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -400.748358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.748358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.019110 (E_RNA) where: Base-Base interactions energy: -269.353 where: short stacking energy: -113.868 Base-Backbone interact. energy: 5.129 local terms energy: -136.795179 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -33.284 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -361.972007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.972007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.197792 (E_RNA) where: Base-Base interactions energy: -243.737 where: short stacking energy: -108.015 Base-Backbone interact. energy: -0.752 local terms energy: -117.709019 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -27.034 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -355.820027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.820027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000250 (E_RNA) where: Base-Base interactions energy: -242.243 where: short stacking energy: -100.341 Base-Backbone interact. energy: 0.136 local terms energy: -113.892885 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -25.053 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: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -353.717251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.717251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.648839 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -109.337 Base-Backbone interact. energy: -0.339 local terms energy: -101.416757 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -25.877 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: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -334.073898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.073898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.127935 (E_RNA) where: Base-Base interactions energy: -237.461 where: short stacking energy: -97.856 Base-Backbone interact. energy: 3.128 local terms energy: -99.795580 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -22.955 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -298.207582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.207582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.387308 (E_RNA) where: Base-Base interactions energy: -197.294 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.024 local terms energy: -104.069878 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -462.509936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.509936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.642243 (E_RNA) where: Base-Base interactions energy: -319.902 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.278 local terms energy: -142.463038 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -451.429362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.429362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.531569 (E_RNA) where: Base-Base interactions energy: -310.121 where: short stacking energy: -128.940 Base-Backbone interact. energy: -0.133 local terms energy: -141.278453 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -36.847 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: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -400.697841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.697841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.903119 (E_RNA) where: Base-Base interactions energy: -274.693 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.607 local terms energy: -125.603224 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -395.512259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.512259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.623710 (E_RNA) where: Base-Base interactions energy: -271.300 where: short stacking energy: -98.853 Base-Backbone interact. energy: -1.453 local terms energy: -122.870115 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -29.050 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: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -377.867605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.867605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960745 (E_RNA) where: Base-Base interactions energy: -262.156 where: short stacking energy: -105.334 Base-Backbone interact. energy: -0.660 local terms energy: -115.144643 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -24.972 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: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -365.731261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.731261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.041816 (E_RNA) where: Base-Base interactions energy: -242.157 where: short stacking energy: -97.353 Base-Backbone interact. energy: -1.014 local terms energy: -122.871194 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -29.769 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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -377.682793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.682793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.062887 (E_RNA) where: Base-Base interactions energy: -255.688 where: short stacking energy: -104.838 Base-Backbone interact. energy: -1.242 local terms energy: -121.132977 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -30.757 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -336.965943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.965943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.118403 (E_RNA) where: Base-Base interactions energy: -231.622 where: short stacking energy: -95.016 Base-Backbone interact. energy: -1.446 local terms energy: -104.049858 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -20.936 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -364.223459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.223459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.297190 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -105.004 Base-Backbone interact. energy: 1.990 local terms energy: -116.952716 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -301.509653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.509653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.950798 (E_RNA) where: Base-Base interactions energy: -204.987 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.148 local terms energy: -96.816388 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -15.650 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -463.249934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.249934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.642140 (E_RNA) where: Base-Base interactions energy: -322.145 where: short stacking energy: -141.856 Base-Backbone interact. energy: -0.188 local terms energy: -141.308844 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -41.191 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: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -452.076658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.076658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.139042 (E_RNA) where: Base-Base interactions energy: -310.728 where: short stacking energy: -124.728 Base-Backbone interact. energy: -0.573 local terms energy: -140.837729 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -37.187 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -401.474549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.474549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.478256 (E_RNA) where: Base-Base interactions energy: -278.390 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.045 local terms energy: -123.043906 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -400.262434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.262434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.363768 (E_RNA) where: Base-Base interactions energy: -264.977 where: short stacking energy: -115.322 Base-Backbone interact. energy: -1.174 local terms energy: -134.212708 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -31.868 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -359.755703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.755703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.034294 (E_RNA) where: Base-Base interactions energy: -241.003 where: short stacking energy: -104.835 Base-Backbone interact. energy: -0.546 local terms energy: -118.485470 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -22.134 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: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -380.176230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.176230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.243842 (E_RNA) where: Base-Base interactions energy: -261.467 where: short stacking energy: -106.964 Base-Backbone interact. energy: -0.467 local terms energy: -118.309822 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -351.293157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.293157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.805738 (E_RNA) where: Base-Base interactions energy: -239.457 where: short stacking energy: -110.353 Base-Backbone interact. energy: 1.973 local terms energy: -114.322155 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -25.722 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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -353.661448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.661448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.767190 (E_RNA) where: Base-Base interactions energy: -236.201 where: short stacking energy: -99.983 Base-Backbone interact. energy: -0.841 local terms energy: -116.724515 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.106 (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: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -341.821919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.821919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.924848 (E_RNA) where: Base-Base interactions energy: -240.901 where: short stacking energy: -101.340 Base-Backbone interact. energy: 0.075 local terms energy: -101.099113 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -29.997 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -341.663453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.663453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.770877 (E_RNA) where: Base-Base interactions energy: -232.820 where: short stacking energy: -92.110 Base-Backbone interact. energy: -1.139 local terms energy: -107.811436 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -30.350 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: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -462.854060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.854060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.143458 (E_RNA) where: Base-Base interactions energy: -310.407 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.095 local terms energy: -152.641847 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -39.492 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -447.111495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.111495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.813285 (E_RNA) where: Base-Base interactions energy: -311.160 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.321 local terms energy: -136.331925 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -33.445 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: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -400.857610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.857610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.071029 (E_RNA) where: Base-Base interactions energy: -272.783 where: short stacking energy: -118.134 Base-Backbone interact. energy: -0.780 local terms energy: -127.507860 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -31.173 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: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -374.662227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.662227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.382697 (E_RNA) where: Base-Base interactions energy: -252.267 where: short stacking energy: -107.846 Base-Backbone interact. energy: -0.405 local terms energy: -122.711035 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -378.637672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.637672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.757658 (E_RNA) where: Base-Base interactions energy: -262.661 where: short stacking energy: -108.599 Base-Backbone interact. energy: -0.636 local terms energy: -115.461460 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -29.147 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -363.905054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.905054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.054069 (E_RNA) where: Base-Base interactions energy: -251.976 where: short stacking energy: -103.055 Base-Backbone interact. energy: -0.458 local terms energy: -111.620533 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -362.587484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.587484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.696254 (E_RNA) where: Base-Base interactions energy: -249.345 where: short stacking energy: -99.895 Base-Backbone interact. energy: -0.124 local terms energy: -113.227563 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -25.007 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -349.257250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.257250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.361221 (E_RNA) where: Base-Base interactions energy: -241.167 where: short stacking energy: -95.948 Base-Backbone interact. energy: -1.458 local terms energy: -106.736249 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -26.227 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: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -343.166197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.166197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.535303 (E_RNA) where: Base-Base interactions energy: -232.111 where: short stacking energy: -103.868 Base-Backbone interact. energy: -0.205 local terms energy: -111.219121 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -24.045 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: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -341.455531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.455531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.909608 (E_RNA) where: Base-Base interactions energy: -237.496 where: short stacking energy: -100.837 Base-Backbone interact. energy: 2.251 local terms energy: -106.664486 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -27.268 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -472.351515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.351515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.802573 (E_RNA) where: Base-Base interactions energy: -325.673 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.282 local terms energy: -146.846983 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.923 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -453.578444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.578444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.693731 (E_RNA) where: Base-Base interactions energy: -310.964 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.136 local terms energy: -142.593731 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -413.899403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.899403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.927004 (E_RNA) where: Base-Base interactions energy: -281.560 where: short stacking energy: -121.164 Base-Backbone interact. energy: -0.550 local terms energy: -131.817002 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -374.475074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.475074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.974579 (E_RNA) where: Base-Base interactions energy: -258.666 where: short stacking energy: -100.696 Base-Backbone interact. energy: -1.632 local terms energy: -114.676514 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -22.385 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: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -383.338089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.338089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.353510 (E_RNA) where: Base-Base interactions energy: -253.831 where: short stacking energy: -105.728 Base-Backbone interact. energy: -0.237 local terms energy: -129.285415 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -355.262169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.262169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.661605 (E_RNA) where: Base-Base interactions energy: -236.567 where: short stacking energy: -93.046 Base-Backbone interact. energy: -0.142 local terms energy: -118.953058 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -26.263 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: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -365.418607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.418607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.514920 (E_RNA) where: Base-Base interactions energy: -250.186 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.064 local terms energy: -115.265601 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -30.479 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: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -356.141890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.141890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.744308 (E_RNA) where: Base-Base interactions energy: -231.328 where: short stacking energy: -106.049 Base-Backbone interact. energy: -0.450 local terms energy: -124.965614 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -31.624 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -344.911199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.911199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.306770 (E_RNA) where: Base-Base interactions energy: -233.111 where: short stacking energy: -101.499 Base-Backbone interact. energy: -0.161 local terms energy: -112.034705 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -28.916 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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -336.898585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.898585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.385365 (E_RNA) where: Base-Base interactions energy: -239.055 where: short stacking energy: -95.398 Base-Backbone interact. energy: -1.116 local terms energy: -97.214221 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -23.045 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: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -479.779403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.779403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.111548 (E_RNA) where: Base-Base interactions energy: -325.147 where: short stacking energy: -131.245 Base-Backbone interact. energy: -0.111 local terms energy: -154.854327 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -41.584 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: 61 Temperature: 0.950000 Total energy: -456.088803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.088803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.198737 (E_RNA) where: Base-Base interactions energy: -314.269 where: short stacking energy: -128.833 Base-Backbone interact. energy: -0.157 local terms energy: -141.772868 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -37.498 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: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -403.682774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.682774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.835094 (E_RNA) where: Base-Base interactions energy: -276.311 where: short stacking energy: -124.191 Base-Backbone interact. energy: -0.335 local terms energy: -127.189007 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -27.127 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: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -384.931310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.931310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.497834 (E_RNA) where: Base-Base interactions energy: -255.037 where: short stacking energy: -113.902 Base-Backbone interact. energy: -0.139 local terms energy: -130.321968 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -32.908 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: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -385.376578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.376578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.876248 (E_RNA) where: Base-Base interactions energy: -261.287 where: short stacking energy: -110.501 Base-Backbone interact. energy: -0.444 local terms energy: -124.145614 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -36.237 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -364.045508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.045508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.689405 (E_RNA) where: Base-Base interactions energy: -249.745 where: short stacking energy: -95.487 Base-Backbone interact. energy: -0.559 local terms energy: -114.386181 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -352.979963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.979963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.083120 (E_RNA) where: Base-Base interactions energy: -246.388 where: short stacking energy: -101.091 Base-Backbone interact. energy: -1.171 local terms energy: -105.524500 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -20.997 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: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -344.911020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.911020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.314782 (E_RNA) where: Base-Base interactions energy: -235.851 where: short stacking energy: -100.067 Base-Backbone interact. energy: -0.366 local terms energy: -109.097534 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -22.147 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: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -349.030274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.030274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.485796 (E_RNA) where: Base-Base interactions energy: -233.875 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.430 local terms energy: -115.181112 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -20.175 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: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -325.685163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.685163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.028823 (E_RNA) where: Base-Base interactions energy: -217.067 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.626 local terms energy: -108.336104 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -27.418 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: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -467.174404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.174404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.328723 (E_RNA) where: Base-Base interactions energy: -320.016 where: short stacking energy: -129.769 Base-Backbone interact. energy: -1.042 local terms energy: -146.271023 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -32.379 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -458.233782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.233782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.269578 (E_RNA) where: Base-Base interactions energy: -322.768 where: short stacking energy: -132.198 Base-Backbone interact. energy: -0.201 local terms energy: -135.300549 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -42.518 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -410.216656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.216656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.245490 (E_RNA) where: Base-Base interactions energy: -274.633 where: short stacking energy: -125.296 Base-Backbone interact. energy: -0.461 local terms energy: -135.150816 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -390.603842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.603842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.722251 (E_RNA) where: Base-Base interactions energy: -259.804 where: short stacking energy: -115.236 Base-Backbone interact. energy: -0.234 local terms energy: -130.684471 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -364.597867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.597867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.671309 (E_RNA) where: Base-Base interactions energy: -239.759 where: short stacking energy: -99.924 Base-Backbone interact. energy: 2.787 local terms energy: -127.698700 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -373.962118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.962118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.063737 (E_RNA) where: Base-Base interactions energy: -254.875 where: short stacking energy: -107.417 Base-Backbone interact. energy: -0.677 local terms energy: -118.511718 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -32.469 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: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -353.821253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.821253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.908071 (E_RNA) where: Base-Base interactions energy: -245.461 where: short stacking energy: -104.730 Base-Backbone interact. energy: 0.638 local terms energy: -109.084752 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.087 (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: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -363.435850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.435850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.492862 (E_RNA) where: Base-Base interactions energy: -249.661 where: short stacking energy: -100.748 Base-Backbone interact. energy: -0.280 local terms energy: -113.552003 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -25.920 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: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -358.444292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.444292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.744286 (E_RNA) where: Base-Base interactions energy: -240.222 where: short stacking energy: -100.667 Base-Backbone interact. energy: -0.370 local terms energy: -118.152105 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -348.575830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.575830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.897167 (E_RNA) where: Base-Base interactions energy: -237.365 where: short stacking energy: -103.979 Base-Backbone interact. energy: 0.315 local terms energy: -111.847511 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -23.496 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: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -456.182016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.242944 (E_RNA) where: Base-Base interactions energy: -314.674 where: short stacking energy: -127.233 Base-Backbone interact. energy: 0.511 local terms energy: -142.080165 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -461.154977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.154977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.256828 (E_RNA) where: Base-Base interactions energy: -313.195 where: short stacking energy: -127.311 Base-Backbone interact. energy: -0.234 local terms energy: -147.828538 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -37.359 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -414.746185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.746185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.896284 (E_RNA) where: Base-Base interactions energy: -278.486 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.725 local terms energy: -135.685520 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -36.575 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -377.668547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.668547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.101280 (E_RNA) where: Base-Base interactions energy: -250.115 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.168 local terms energy: -127.817979 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -28.975 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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -375.837754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.837754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.082379 (E_RNA) where: Base-Base interactions energy: -253.375 where: short stacking energy: -105.955 Base-Backbone interact. energy: -0.632 local terms energy: -122.075520 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -24.155 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -373.675613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.675613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.751858 (E_RNA) where: Base-Base interactions energy: -252.421 where: short stacking energy: -112.265 Base-Backbone interact. energy: -0.171 local terms energy: -121.159825 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -31.785 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -364.493991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.493991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.567028 (E_RNA) where: Base-Base interactions energy: -240.328 where: short stacking energy: -102.588 Base-Backbone interact. energy: -0.490 local terms energy: -123.749548 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -357.850027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.850027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.954930 (E_RNA) where: Base-Base interactions energy: -252.092 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.095 local terms energy: -105.767317 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -316.746982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.746982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.987445 (E_RNA) where: Base-Base interactions energy: -211.977 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.699 local terms energy: -104.312009 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -19.018 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: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -328.675227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.675227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.756995 (E_RNA) where: Base-Base interactions energy: -223.231 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.177 local terms energy: -105.349388 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -20.772 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: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -474.329556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.329556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.355632 (E_RNA) where: Base-Base interactions energy: -328.849 where: short stacking energy: -135.982 Base-Backbone interact. energy: -0.806 local terms energy: -144.701095 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.026 (S_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: 64 Temperature: 0.950000 Total energy: -454.414858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.414858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.547551 (E_RNA) where: Base-Base interactions energy: -313.536 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.069 local terms energy: -140.942224 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -34.357 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: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -413.367782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.367782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.576204 (E_RNA) where: Base-Base interactions energy: -281.277 where: short stacking energy: -115.642 Base-Backbone interact. energy: -0.427 local terms energy: -131.871566 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -31.799 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -421.990973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.990973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.336070 (E_RNA) where: Base-Base interactions energy: -286.293 where: short stacking energy: -124.891 Base-Backbone interact. energy: -0.172 local terms energy: -135.870934 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -33.453 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -383.691445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.691445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.731830 (E_RNA) where: Base-Base interactions energy: -260.297 where: short stacking energy: -108.378 Base-Backbone interact. energy: 0.790 local terms energy: -124.224652 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -366.829601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.829601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.062114 (E_RNA) where: Base-Base interactions energy: -253.314 where: short stacking energy: -102.211 Base-Backbone interact. energy: -0.353 local terms energy: -113.395243 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -27.949 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: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -365.858801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.858801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.126977 (E_RNA) where: Base-Base interactions energy: -255.359 where: short stacking energy: -102.710 Base-Backbone interact. energy: 0.961 local terms energy: -111.728311 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -23.037 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -343.194584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.194584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.150053 (E_RNA) where: Base-Base interactions energy: -231.211 where: short stacking energy: -98.826 Base-Backbone interact. energy: 0.744 local terms energy: -113.682768 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -339.433242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.433242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.661671 (E_RNA) where: Base-Base interactions energy: -231.957 where: short stacking energy: -92.198 Base-Backbone interact. energy: -0.340 local terms energy: -107.364131 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -19.883 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: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -315.594716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.594716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.686286 (E_RNA) where: Base-Base interactions energy: -223.543 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.355 local terms energy: -91.788840 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -464.034699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.034699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.139387 (E_RNA) where: Base-Base interactions energy: -316.177 where: short stacking energy: -124.671 Base-Backbone interact. energy: -0.483 local terms energy: -147.480159 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -458.104511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.104511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.116393 (E_RNA) where: Base-Base interactions energy: -313.132 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.260 local terms energy: -144.724131 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -388.841951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.841951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.114754 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -115.965 Base-Backbone interact. energy: -1.335 local terms energy: -129.939814 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -31.244 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -431.226238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.226238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.317208 (E_RNA) where: Base-Base interactions energy: -301.213 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.727 local terms energy: -129.376531 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -31.082 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -376.146592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.146592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.223798 (E_RNA) where: Base-Base interactions energy: -252.810 where: short stacking energy: -99.685 Base-Backbone interact. energy: -0.964 local terms energy: -122.449235 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -27.962 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -365.770725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.770725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.075264 (E_RNA) where: Base-Base interactions energy: -244.206 where: short stacking energy: -107.270 Base-Backbone interact. energy: -0.414 local terms energy: -121.455115 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -23.590 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -365.727941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.727941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.035901 (E_RNA) where: Base-Base interactions energy: -251.560 where: short stacking energy: -104.876 Base-Backbone interact. energy: 0.621 local terms energy: -115.097099 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -343.383256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.383256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.968308 (E_RNA) where: Base-Base interactions energy: -236.068 where: short stacking energy: -108.054 Base-Backbone interact. energy: 0.468 local terms energy: -108.369160 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -24.034 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: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -337.840680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.840680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.013388 (E_RNA) where: Base-Base interactions energy: -230.570 where: short stacking energy: -90.912 Base-Backbone interact. energy: -1.486 local terms energy: -105.957439 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -16.904 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: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -305.056477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.056477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.561430 (E_RNA) where: Base-Base interactions energy: -207.263 where: short stacking energy: -86.288 Base-Backbone interact. energy: -0.442 local terms energy: -97.857121 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -20.947 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: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -464.375704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.375704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.411644 (E_RNA) where: Base-Base interactions energy: -317.550 where: short stacking energy: -132.401 Base-Backbone interact. energy: -0.242 local terms energy: -146.620323 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -41.653 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: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -452.939629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.939629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.040829 (E_RNA) where: Base-Base interactions energy: -310.857 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.931 local terms energy: -141.252924 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -39.774 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: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -437.035837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.035837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.157005 (E_RNA) where: Base-Base interactions energy: -293.366 where: short stacking energy: -116.641 Base-Backbone interact. energy: -0.692 local terms energy: -143.098314 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -37.464 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -399.031256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.031256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.166249 (E_RNA) where: Base-Base interactions energy: -264.344 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.005 local terms energy: -134.817393 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -33.382 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -384.087434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.087434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.264919 (E_RNA) where: Base-Base interactions energy: -265.923 where: short stacking energy: -117.180 Base-Backbone interact. energy: -1.075 local terms energy: -117.266253 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -30.706 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -387.409195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.409195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.621471 (E_RNA) where: Base-Base interactions energy: -263.870 where: short stacking energy: -120.741 Base-Backbone interact. energy: -0.083 local terms energy: -123.668530 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -33.230 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -360.098306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.098306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.320011 (E_RNA) where: Base-Base interactions energy: -242.777 where: short stacking energy: -97.749 Base-Backbone interact. energy: -0.901 local terms energy: -116.642036 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -24.527 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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -353.615941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.615941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.425350 (E_RNA) where: Base-Base interactions energy: -231.978 where: short stacking energy: -104.576 Base-Backbone interact. energy: -1.735 local terms energy: -120.712076 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -24.883 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: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -332.914983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.914983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.134934 (E_RNA) where: Base-Base interactions energy: -233.916 where: short stacking energy: -100.040 Base-Backbone interact. energy: -0.184 local terms energy: -99.035245 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -27.325 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: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -338.468721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.468721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.521196 (E_RNA) where: Base-Base interactions energy: -228.251 where: short stacking energy: -92.383 Base-Backbone interact. energy: -1.123 local terms energy: -109.147088 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -464.633059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.633059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.934104 (E_RNA) where: Base-Base interactions energy: -317.129 where: short stacking energy: -129.543 Base-Backbone interact. energy: -0.795 local terms energy: -147.010135 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -36.754 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: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -456.552751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.552751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.691045 (E_RNA) where: Base-Base interactions energy: -319.783 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.394 local terms energy: -136.513591 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -457.798386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.798386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.065762 (E_RNA) where: Base-Base interactions energy: -310.512 where: short stacking energy: -130.750 Base-Backbone interact. energy: -0.894 local terms energy: -146.659826 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -393.790382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.790382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.949746 (E_RNA) where: Base-Base interactions energy: -255.414 where: short stacking energy: -113.858 Base-Backbone interact. energy: 0.163 local terms energy: -138.699559 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -34.832 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -391.145268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.145268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.673438 (E_RNA) where: Base-Base interactions energy: -275.580 where: short stacking energy: -121.349 Base-Backbone interact. energy: -0.394 local terms energy: -115.700071 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -31.468 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -363.770401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.770401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.196997 (E_RNA) where: Base-Base interactions energy: -254.721 where: short stacking energy: -103.976 Base-Backbone interact. energy: -0.587 local terms energy: -108.889310 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -22.730 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -365.075702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.075702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.165678 (E_RNA) where: Base-Base interactions energy: -248.014 where: short stacking energy: -105.912 Base-Backbone interact. energy: -0.504 local terms energy: -116.648285 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -355.122597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.122597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.343376 (E_RNA) where: Base-Base interactions energy: -241.945 where: short stacking energy: -96.546 Base-Backbone interact. energy: -1.062 local terms energy: -112.336877 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -28.181 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: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -350.654811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.654811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.807216 (E_RNA) where: Base-Base interactions energy: -236.177 where: short stacking energy: -99.616 Base-Backbone interact. energy: 0.048 local terms energy: -114.677773 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -26.940 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: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -337.590338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.590338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.041642 (E_RNA) where: Base-Base interactions energy: -238.126 where: short stacking energy: -102.297 Base-Backbone interact. energy: -0.661 local terms energy: -99.254389 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -23.567 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -457.687071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.687071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.855481 (E_RNA) where: Base-Base interactions energy: -310.355 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.111 local terms energy: -147.390062 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -37.948 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: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -452.556402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.556402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.792705 (E_RNA) where: Base-Base interactions energy: -308.360 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.935 local terms energy: -143.497958 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -41.145 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -442.495234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.495234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.578405 (E_RNA) where: Base-Base interactions energy: -309.502 where: short stacking energy: -121.670 Base-Backbone interact. energy: -0.129 local terms energy: -132.946931 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -385.836769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.836769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.090660 (E_RNA) where: Base-Base interactions energy: -262.964 where: short stacking energy: -103.319 Base-Backbone interact. energy: -1.756 local terms energy: -121.370534 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -368.028365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.028365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.120335 (E_RNA) where: Base-Base interactions energy: -243.159 where: short stacking energy: -101.733 Base-Backbone interact. energy: 0.053 local terms energy: -125.014879 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -372.632943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.632943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.802404 (E_RNA) where: Base-Base interactions energy: -248.310 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.107 local terms energy: -124.385261 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -29.024 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -367.531014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.531014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.536676 (E_RNA) where: Base-Base interactions energy: -249.669 where: short stacking energy: -102.941 Base-Backbone interact. energy: -1.385 local terms energy: -116.482922 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -352.150430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.150430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.373157 (E_RNA) where: Base-Base interactions energy: -233.027 where: short stacking energy: -94.387 Base-Backbone interact. energy: -0.733 local terms energy: -118.613185 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -23.388 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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -343.932879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.932879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.079827 (E_RNA) where: Base-Base interactions energy: -243.831 where: short stacking energy: -103.261 Base-Backbone interact. energy: -0.053 local terms energy: -100.196388 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -22.045 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: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -310.098269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.098269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.145917 (E_RNA) where: Base-Base interactions energy: -218.741 where: short stacking energy: -91.366 Base-Backbone interact. energy: 2.687 local terms energy: -97.092069 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 3.048 (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: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -459.083445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.083445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.227564 (E_RNA) where: Base-Base interactions energy: -321.334 where: short stacking energy: -126.718 Base-Backbone interact. energy: -0.407 local terms energy: -137.486454 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -35.393 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: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -453.798238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.798238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.861852 (E_RNA) where: Base-Base interactions energy: -312.856 where: short stacking energy: -132.329 Base-Backbone interact. energy: -0.732 local terms energy: -140.273833 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -450.991866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.991866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.110661 (E_RNA) where: Base-Base interactions energy: -320.348 where: short stacking energy: -126.697 Base-Backbone interact. energy: -0.389 local terms energy: -130.373555 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.119 (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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -399.098923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.098923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.781145 (E_RNA) where: Base-Base interactions energy: -266.384 where: short stacking energy: -121.354 Base-Backbone interact. energy: -0.280 local terms energy: -133.116676 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -34.147 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -381.109059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.109059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.313305 (E_RNA) where: Base-Base interactions energy: -253.634 where: short stacking energy: -111.796 Base-Backbone interact. energy: 0.118 local terms energy: -127.797928 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -29.288 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -365.441585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.441585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.552040 (E_RNA) where: Base-Base interactions energy: -244.681 where: short stacking energy: -96.928 Base-Backbone interact. energy: -0.422 local terms energy: -120.448676 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -27.960 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -369.023312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.023312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.336461 (E_RNA) where: Base-Base interactions energy: -249.278 where: short stacking energy: -109.528 Base-Backbone interact. energy: 1.226 local terms energy: -121.284891 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -26.551 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: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -348.431370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.431370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.948092 (E_RNA) where: Base-Base interactions energy: -237.356 where: short stacking energy: -105.006 Base-Backbone interact. energy: -0.439 local terms energy: -111.152596 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -24.096 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: 69 Temperature: 1.300000 Total energy: -347.876290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.876290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.111796 (E_RNA) where: Base-Base interactions energy: -231.312 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.106 local terms energy: -116.693761 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -32.110 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -327.215493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.215493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.881193 (E_RNA) where: Base-Base interactions energy: -228.730 where: short stacking energy: -93.539 Base-Backbone interact. energy: -0.466 local terms energy: -98.685450 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -460.114890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.114890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.322475 (E_RNA) where: Base-Base interactions energy: -315.963 where: short stacking energy: -122.974 Base-Backbone interact. energy: -0.464 local terms energy: -143.895290 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -456.661106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.661106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.850359 (E_RNA) where: Base-Base interactions energy: -319.565 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.445 local terms energy: -136.839551 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -38.517 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: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -445.024298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.024298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.164858 (E_RNA) where: Base-Base interactions energy: -307.337 where: short stacking energy: -122.309 Base-Backbone interact. energy: -0.952 local terms energy: -136.875449 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -36.341 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: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -393.990550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.990550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.144044 (E_RNA) where: Base-Base interactions energy: -264.718 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.149 local terms energy: -129.277447 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -372.862696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.862696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.141249 (E_RNA) where: Base-Base interactions energy: -251.070 where: short stacking energy: -113.654 Base-Backbone interact. energy: -0.829 local terms energy: -121.242176 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -22.409 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -353.063546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.063546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.675439 (E_RNA) where: Base-Base interactions energy: -228.979 where: short stacking energy: -103.003 Base-Backbone interact. energy: -0.237 local terms energy: -124.459353 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -24.906 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: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -372.863756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.863756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.035646 (E_RNA) where: Base-Base interactions energy: -250.300 where: short stacking energy: -102.949 Base-Backbone interact. energy: -0.323 local terms energy: -122.412280 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -33.130 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: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -344.044924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.044924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.262069 (E_RNA) where: Base-Base interactions energy: -232.491 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.126 local terms energy: -111.645245 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -24.195 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -344.332094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.332094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.722242 (E_RNA) where: Base-Base interactions energy: -232.223 where: short stacking energy: -98.557 Base-Backbone interact. energy: -0.779 local terms energy: -111.720623 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -28.325 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: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -334.897210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.897210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.367776 (E_RNA) where: Base-Base interactions energy: -232.468 where: short stacking energy: -97.766 Base-Backbone interact. energy: -0.118 local terms energy: -102.782003 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -25.802 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: 71 Temperature: 0.900000 Total energy: -470.639079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.639079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.680620 (E_RNA) where: Base-Base interactions energy: -323.462 where: short stacking energy: -126.727 Base-Backbone interact. energy: 0.529 local terms energy: -147.747639 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -33.520 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: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -465.276299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.276299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.582703 (E_RNA) where: Base-Base interactions energy: -324.344 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.337 local terms energy: -140.901206 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -35.976 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: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -447.205027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.205027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.404506 (E_RNA) where: Base-Base interactions energy: -308.013 where: short stacking energy: -122.457 Base-Backbone interact. energy: -0.491 local terms energy: -138.900849 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -37.817 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: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -391.130397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.130397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.354657 (E_RNA) where: Base-Base interactions energy: -254.486 where: short stacking energy: -106.857 Base-Backbone interact. energy: -0.082 local terms energy: -136.786537 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -28.145 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: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -371.072426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.072426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.302464 (E_RNA) where: Base-Base interactions energy: -263.218 where: short stacking energy: -109.215 Base-Backbone interact. energy: -1.074 local terms energy: -107.010571 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -29.985 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -367.957385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.957385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.274866 (E_RNA) where: Base-Base interactions energy: -250.555 where: short stacking energy: -106.189 Base-Backbone interact. energy: 0.155 local terms energy: -117.875161 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -25.064 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -359.095980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.095980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.388932 (E_RNA) where: Base-Base interactions energy: -246.957 where: short stacking energy: -104.398 Base-Backbone interact. energy: -0.211 local terms energy: -112.221093 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -27.773 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: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -350.414317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.414317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.623255 (E_RNA) where: Base-Base interactions energy: -234.451 where: short stacking energy: -99.595 Base-Backbone interact. energy: -1.032 local terms energy: -115.140578 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -354.623263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.623263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.761383 (E_RNA) where: Base-Base interactions energy: -237.312 where: short stacking energy: -103.455 Base-Backbone interact. energy: -0.014 local terms energy: -117.435903 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -340.230564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.230564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.548729 (E_RNA) where: Base-Base interactions energy: -227.215 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.224 local terms energy: -113.109467 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -25.916 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: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -464.770895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.770895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.950021 (E_RNA) where: Base-Base interactions energy: -320.671 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.346 local terms energy: -143.932942 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -36.967 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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -462.053306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.053306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.066755 (E_RNA) where: Base-Base interactions energy: -325.555 where: short stacking energy: -131.881 Base-Backbone interact. energy: -0.492 local terms energy: -136.020328 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -439.418309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.418309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.538348 (E_RNA) where: Base-Base interactions energy: -309.055 where: short stacking energy: -126.334 Base-Backbone interact. energy: -1.152 local terms energy: -129.330634 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -37.741 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -403.757492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.757492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.827098 (E_RNA) where: Base-Base interactions energy: -271.081 where: short stacking energy: -113.801 Base-Backbone interact. energy: 0.719 local terms energy: -133.464796 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -30.794 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -362.574597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.574597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.031790 (E_RNA) where: Base-Base interactions energy: -248.458 where: short stacking energy: -112.307 Base-Backbone interact. energy: -0.115 local terms energy: -114.458731 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -369.675288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.675288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.988909 (E_RNA) where: Base-Base interactions energy: -247.730 where: short stacking energy: -106.388 Base-Backbone interact. energy: -0.530 local terms energy: -121.729617 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -26.468 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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -368.685873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.685873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.214859 (E_RNA) where: Base-Base interactions energy: -252.392 where: short stacking energy: -111.675 Base-Backbone interact. energy: 0.491 local terms energy: -117.313264 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -28.338 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -357.357047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.357047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.610464 (E_RNA) where: Base-Base interactions energy: -237.028 where: short stacking energy: -106.101 Base-Backbone interact. energy: 0.800 local terms energy: -121.381600 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -28.634 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -346.676648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.676648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.081660 (E_RNA) where: Base-Base interactions energy: -241.642 where: short stacking energy: -104.983 Base-Backbone interact. energy: -0.031 local terms energy: -105.408930 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -24.098 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -343.518342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.518342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.618531 (E_RNA) where: Base-Base interactions energy: -225.467 where: short stacking energy: -99.629 Base-Backbone interact. energy: -0.442 local terms energy: -117.709015 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.100 (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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -470.431557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.431557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.498291 (E_RNA) where: Base-Base interactions energy: -328.555 where: short stacking energy: -127.423 Base-Backbone interact. energy: -1.496 local terms energy: -140.447075 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.067 (S_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: -457.527357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.527357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.747450 (E_RNA) where: Base-Base interactions energy: -319.628 where: short stacking energy: -129.593 Base-Backbone interact. energy: -0.773 local terms energy: -137.346390 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -40.306 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -452.013230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.013230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.314690 (E_RNA) where: Base-Base interactions energy: -317.484 where: short stacking energy: -131.533 Base-Backbone interact. energy: 0.078 local terms energy: -134.909195 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -36.251 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: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -403.695165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.695165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.834291 (E_RNA) where: Base-Base interactions energy: -284.479 where: short stacking energy: -126.774 Base-Backbone interact. energy: -1.124 local terms energy: -118.231153 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -379.258402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.258402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.392524 (E_RNA) where: Base-Base interactions energy: -269.893 where: short stacking energy: -111.513 Base-Backbone interact. energy: -1.957 local terms energy: -107.542372 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -23.704 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: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -371.082158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.082158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.263540 (E_RNA) where: Base-Base interactions energy: -256.721 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.059 local terms energy: -114.483829 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -28.383 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: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -364.666367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.666367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.837110 (E_RNA) where: Base-Base interactions energy: -232.799 where: short stacking energy: -97.984 Base-Backbone interact. energy: 0.058 local terms energy: -132.096940 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -27.263 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -351.968900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.968900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.356805 (E_RNA) where: Base-Base interactions energy: -239.573 where: short stacking energy: -99.790 Base-Backbone interact. energy: 2.431 local terms energy: -115.214062 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -23.288 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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -354.315838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.315838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.852256 (E_RNA) where: Base-Base interactions energy: -233.674 where: short stacking energy: -102.568 Base-Backbone interact. energy: -0.700 local terms energy: -120.478054 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -31.039 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -317.145824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.145824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.689141 (E_RNA) where: Base-Base interactions energy: -216.220 where: short stacking energy: -97.617 Base-Backbone interact. energy: -0.300 local terms energy: -101.169232 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -26.057 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -467.660048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.660048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.705763 (E_RNA) where: Base-Base interactions energy: -323.547 where: short stacking energy: -133.933 Base-Backbone interact. energy: -0.947 local terms energy: -143.211869 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -463.185302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.185302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.515303 (E_RNA) where: Base-Base interactions energy: -318.083 where: short stacking energy: -126.796 Base-Backbone interact. energy: 2.541 local terms energy: -147.973155 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -39.534 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: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -444.805204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.805204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.879755 (E_RNA) where: Base-Base interactions energy: -307.167 where: short stacking energy: -123.470 Base-Backbone interact. energy: -0.346 local terms energy: -137.366788 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -36.865 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -389.152312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.152312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.258633 (E_RNA) where: Base-Base interactions energy: -272.570 where: short stacking energy: -121.110 Base-Backbone interact. energy: -0.025 local terms energy: -116.662881 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -378.794737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.794737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.929519 (E_RNA) where: Base-Base interactions energy: -258.826 where: short stacking energy: -99.684 Base-Backbone interact. energy: -0.652 local terms energy: -119.451290 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -24.626 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: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -366.581683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.581683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.757894 (E_RNA) where: Base-Base interactions energy: -250.492 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.297 local terms energy: -115.969023 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -371.824815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.824815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.299939 (E_RNA) where: Base-Base interactions energy: -253.254 where: short stacking energy: -108.752 Base-Backbone interact. energy: -0.494 local terms energy: -118.551591 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -26.248 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -358.086985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.086985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.307162 (E_RNA) where: Base-Base interactions energy: -244.714 where: short stacking energy: -97.024 Base-Backbone interact. energy: -1.647 local terms energy: -111.946609 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -24.913 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: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -322.675538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.675538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.255884 (E_RNA) where: Base-Base interactions energy: -230.428 where: short stacking energy: -102.967 Base-Backbone interact. energy: 0.120 local terms energy: -92.947936 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -24.325 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -349.008472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.008472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.336875 (E_RNA) where: Base-Base interactions energy: -229.817 where: short stacking energy: -91.305 Base-Backbone interact. energy: -0.301 local terms energy: -119.218722 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -31.053 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -464.617930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.617930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.808426 (E_RNA) where: Base-Base interactions energy: -323.474 where: short stacking energy: -129.538 Base-Backbone interact. energy: 0.054 local terms energy: -141.388612 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -41.047 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -460.908671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.908671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.057609 (E_RNA) where: Base-Base interactions energy: -324.755 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.459 local terms energy: -135.843076 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -453.348589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.348589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.546769 (E_RNA) where: Base-Base interactions energy: -317.902 where: short stacking energy: -123.422 Base-Backbone interact. energy: -0.051 local terms energy: -135.593190 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -36.114 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: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -376.092664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.092664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.813597 (E_RNA) where: Base-Base interactions energy: -252.602 where: short stacking energy: -110.589 Base-Backbone interact. energy: -1.070 local terms energy: -124.141673 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -381.286598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.286598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.508365 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -108.610 Base-Backbone interact. energy: 0.079 local terms energy: -128.826129 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -29.946 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -365.985244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.985244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.041770 (E_RNA) where: Base-Base interactions energy: -247.541 where: short stacking energy: -102.883 Base-Backbone interact. energy: -0.228 local terms energy: -118.272286 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -27.972 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: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -355.891190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.891190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.182977 (E_RNA) where: Base-Base interactions energy: -246.571 where: short stacking energy: -104.029 Base-Backbone interact. energy: -1.508 local terms energy: -108.104632 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -29.256 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: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -359.388751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.388751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.048314 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -104.936 Base-Backbone interact. energy: 0.758 local terms energy: -117.688188 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -25.037 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: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -325.619784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.619784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.816683 (E_RNA) where: Base-Base interactions energy: -225.719 where: short stacking energy: -93.623 Base-Backbone interact. energy: -1.677 local terms energy: -98.421386 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -20.102 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: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -342.852594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.852594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.105107 (E_RNA) where: Base-Base interactions energy: -229.923 where: short stacking energy: -90.689 Base-Backbone interact. energy: 1.418 local terms energy: -114.600437 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -25.270 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -469.161116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.161116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.211397 (E_RNA) where: Base-Base interactions energy: -323.877 where: short stacking energy: -131.913 Base-Backbone interact. energy: -0.702 local terms energy: -144.632766 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -455.728550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.728550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.737748 (E_RNA) where: Base-Base interactions energy: -316.541 where: short stacking energy: -134.802 Base-Backbone interact. energy: 0.111 local terms energy: -139.307351 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 0.009 (S_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: 76 Temperature: 1.000000 Total energy: -441.639541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.639541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.771203 (E_RNA) where: Base-Base interactions energy: -300.098 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.151 local terms energy: -141.522157 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -387.307690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.307690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.512208 (E_RNA) where: Base-Base interactions energy: -258.249 where: short stacking energy: -111.240 Base-Backbone interact. energy: -1.017 local terms energy: -128.245578 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -382.871320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.871320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.933552 (E_RNA) where: Base-Base interactions energy: -258.654 where: short stacking energy: -116.407 Base-Backbone interact. energy: -0.388 local terms energy: -123.891709 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -27.399 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -373.908090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.908090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.171224 (E_RNA) where: Base-Base interactions energy: -262.255 where: short stacking energy: -106.231 Base-Backbone interact. energy: -0.388 local terms energy: -111.527745 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -27.339 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -365.575566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.575566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.759948 (E_RNA) where: Base-Base interactions energy: -253.037 where: short stacking energy: -101.648 Base-Backbone interact. energy: -0.363 local terms energy: -112.359282 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -30.624 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: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -346.126459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.126459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.168077 (E_RNA) where: Base-Base interactions energy: -239.296 where: short stacking energy: -101.053 Base-Backbone interact. energy: -0.336 local terms energy: -106.536130 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -23.566 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -344.972942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.972942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.177098 (E_RNA) where: Base-Base interactions energy: -235.887 where: short stacking energy: -98.071 Base-Backbone interact. energy: -0.251 local terms energy: -109.039256 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -26.181 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: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -324.289585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.289585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.456661 (E_RNA) where: Base-Base interactions energy: -235.605 where: short stacking energy: -105.905 Base-Backbone interact. energy: 0.077 local terms energy: -88.928135 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -25.294 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: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -470.365297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.365297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.474099 (E_RNA) where: Base-Base interactions energy: -326.277 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.321 local terms energy: -143.875837 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -39.398 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: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -450.801101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.801101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.179382 (E_RNA) where: Base-Base interactions energy: -318.289 where: short stacking energy: -130.660 Base-Backbone interact. energy: -0.656 local terms energy: -132.235013 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -35.411 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: 77 Temperature: 1.000000 Total energy: -447.805547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.805547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.993087 (E_RNA) where: Base-Base interactions energy: -303.691 where: short stacking energy: -128.030 Base-Backbone interact. energy: -0.609 local terms energy: -143.693207 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -38.611 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: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -385.907129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.907129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.969172 (E_RNA) where: Base-Base interactions energy: -260.303 where: short stacking energy: -112.412 Base-Backbone interact. energy: -0.008 local terms energy: -125.658372 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -25.472 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -388.183960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.183960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.203530 (E_RNA) where: Base-Base interactions energy: -259.094 where: short stacking energy: -110.927 Base-Backbone interact. energy: -0.184 local terms energy: -128.926040 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -362.675893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.675893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.732943 (E_RNA) where: Base-Base interactions energy: -248.800 where: short stacking energy: -111.481 Base-Backbone interact. energy: -0.121 local terms energy: -113.811467 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -26.204 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -370.321006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.321006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.612282 (E_RNA) where: Base-Base interactions energy: -247.879 where: short stacking energy: -111.523 Base-Backbone interact. energy: 0.206 local terms energy: -122.938858 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -26.020 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -351.017776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.017776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.128295 (E_RNA) where: Base-Base interactions energy: -244.377 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.259 local terms energy: -106.491824 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -27.257 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: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -343.854989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.854989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.624179 (E_RNA) where: Base-Base interactions energy: -230.791 where: short stacking energy: -97.308 Base-Backbone interact. energy: 0.191 local terms energy: -114.023704 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -334.519363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.519363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.674682 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -94.979 Base-Backbone interact. energy: 1.785 local terms energy: -106.217482 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -24.949 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: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -467.971521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.971521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.207378 (E_RNA) where: Base-Base interactions energy: -328.691 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.111 local terms energy: -139.405951 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -39.704 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: 78 Temperature: 0.950000 Total energy: -455.465876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.465876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.558923 (E_RNA) where: Base-Base interactions energy: -329.582 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.236 local terms energy: -125.740640 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -43.969 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: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -448.332121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.332121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.534257 (E_RNA) where: Base-Base interactions energy: -309.342 where: short stacking energy: -136.275 Base-Backbone interact. energy: -1.319 local terms energy: -137.873802 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -37.647 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: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -388.437888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.437888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.522039 (E_RNA) where: Base-Base interactions energy: -268.850 where: short stacking energy: -116.957 Base-Backbone interact. energy: -0.874 local terms energy: -118.798657 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -377.167779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.167779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.513996 (E_RNA) where: Base-Base interactions energy: -255.524 where: short stacking energy: -103.348 Base-Backbone interact. energy: -0.672 local terms energy: -121.317813 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -29.046 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -381.495170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.495170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.714691 (E_RNA) where: Base-Base interactions energy: -253.970 where: short stacking energy: -108.552 Base-Backbone interact. energy: -0.138 local terms energy: -127.606565 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -31.636 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -358.765420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.765420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.267738 (E_RNA) where: Base-Base interactions energy: -245.728 where: short stacking energy: -110.783 Base-Backbone interact. energy: -0.089 local terms energy: -113.450858 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -27.384 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: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -357.394227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.394227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.667098 (E_RNA) where: Base-Base interactions energy: -241.458 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.102 local terms energy: -116.107040 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -28.607 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -343.735565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.735565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.925776 (E_RNA) where: Base-Base interactions energy: -233.440 where: short stacking energy: -94.846 Base-Backbone interact. energy: 0.093 local terms energy: -110.578819 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -25.126 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: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -341.763211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.763211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.983989 (E_RNA) where: Base-Base interactions energy: -220.736 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.364 local terms energy: -120.884698 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -26.908 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: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -468.188464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.188464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.554675 (E_RNA) where: Base-Base interactions energy: -322.253 where: short stacking energy: -132.703 Base-Backbone interact. energy: -1.035 local terms energy: -145.266803 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -40.983 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: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -444.633052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.633052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.918431 (E_RNA) where: Base-Base interactions energy: -303.493 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.625 local terms energy: -140.800841 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -38.313 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: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -446.704530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.704530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.101049 (E_RNA) where: Base-Base interactions energy: -317.448 where: short stacking energy: -132.888 Base-Backbone interact. energy: -0.087 local terms energy: -129.565241 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -38.962 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -378.909763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.909763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.040826 (E_RNA) where: Base-Base interactions energy: -258.065 where: short stacking energy: -111.682 Base-Backbone interact. energy: 0.477 local terms energy: -121.452455 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -27.071 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: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -373.851946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.851946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.063933 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -107.851 Base-Backbone interact. energy: -0.014 local terms energy: -112.608199 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -31.170 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: 79 Temperature: 1.150000 Total energy: -380.041584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.041584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.337240 (E_RNA) where: Base-Base interactions energy: -257.249 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.693 local terms energy: -122.395715 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -31.434 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: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -364.810235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.810235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.113401 (E_RNA) where: Base-Base interactions energy: -243.265 where: short stacking energy: -106.649 Base-Backbone interact. energy: -0.087 local terms energy: -121.761999 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -26.160 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -357.114218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.114218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.300577 (E_RNA) where: Base-Base interactions energy: -241.189 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.179 local terms energy: -115.932527 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -28.493 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: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -347.918481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.918481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.011248 (E_RNA) where: Base-Base interactions energy: -238.711 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.366 local terms energy: -108.934159 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -25.728 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: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -345.527813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.527813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.217116 (E_RNA) where: Base-Base interactions energy: -246.817 where: short stacking energy: -102.900 Base-Backbone interact. energy: 0.372 local terms energy: -99.771874 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -21.196 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: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -461.316358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.316358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.426466 (E_RNA) where: Base-Base interactions energy: -314.833 where: short stacking energy: -127.882 Base-Backbone interact. energy: -0.146 local terms energy: -146.447128 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -39.813 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -448.781687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.781687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.027649 (E_RNA) where: Base-Base interactions energy: -306.020 where: short stacking energy: -129.666 Base-Backbone interact. energy: -0.710 local terms energy: -142.297122 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -39.637 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: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -455.184612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.184612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.344310 (E_RNA) where: Base-Base interactions energy: -318.325 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.268 local terms energy: -136.751393 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -35.935 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -384.826312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.826312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.035663 (E_RNA) where: Base-Base interactions energy: -260.759 where: short stacking energy: -117.829 Base-Backbone interact. energy: 4.615 local terms energy: -128.891986 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -388.974715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.974715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.730960 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -119.845 Base-Backbone interact. energy: -0.349 local terms energy: -129.410791 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -35.292 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: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -374.425541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.425541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.464614 (E_RNA) where: Base-Base interactions energy: -254.801 where: short stacking energy: -114.680 Base-Backbone interact. energy: 0.279 local terms energy: -119.942424 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -362.257869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.257869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.580964 (E_RNA) where: Base-Base interactions energy: -242.414 where: short stacking energy: -105.581 Base-Backbone interact. energy: -0.118 local terms energy: -120.048436 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -23.643 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: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -350.495574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.495574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.704423 (E_RNA) where: Base-Base interactions energy: -232.893 where: short stacking energy: -98.977 Base-Backbone interact. energy: -0.120 local terms energy: -117.691778 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -344.641791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.641791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.684969 (E_RNA) where: Base-Base interactions energy: -236.802 where: short stacking energy: -100.652 Base-Backbone interact. energy: 0.256 local terms energy: -108.138365 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -338.467916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.467916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.015139 (E_RNA) where: Base-Base interactions energy: -224.066 where: short stacking energy: -92.136 Base-Backbone interact. energy: -1.104 local terms energy: -113.845305 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -25.699 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: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -471.072733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.072733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.255810 (E_RNA) where: Base-Base interactions energy: -321.290 where: short stacking energy: -136.389 Base-Backbone interact. energy: -0.436 local terms energy: -149.529694 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -33.866 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: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -444.320925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.320925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.639901 (E_RNA) where: Base-Base interactions energy: -316.961 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.474 local terms energy: -127.205844 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -35.614 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -432.761166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.761166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.131124 (E_RNA) where: Base-Base interactions energy: -291.385 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.834 local terms energy: -140.911740 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -40.019 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -410.533151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.533151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.766438 (E_RNA) where: Base-Base interactions energy: -284.203 where: short stacking energy: -112.480 Base-Backbone interact. energy: -0.435 local terms energy: -126.128536 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -32.070 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -382.466599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.846212 (E_RNA) where: Base-Base interactions energy: -249.634 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.136 local terms energy: -133.075876 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -29.037 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -380.989272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.989272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.986990 (E_RNA) where: Base-Base interactions energy: -254.975 where: short stacking energy: -124.784 Base-Backbone interact. energy: -0.588 local terms energy: -126.424966 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -30.063 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: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -363.308025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.308025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.611119 (E_RNA) where: Base-Base interactions energy: -245.647 where: short stacking energy: -106.058 Base-Backbone interact. energy: -1.062 local terms energy: -116.902360 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -24.014 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: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -351.796820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.796820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.212150 (E_RNA) where: Base-Base interactions energy: -245.092 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.476 local terms energy: -106.644016 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -25.189 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -330.999382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.999382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.287207 (E_RNA) where: Base-Base interactions energy: -221.142 where: short stacking energy: -92.312 Base-Backbone interact. energy: 1.118 local terms energy: -111.263408 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -19.251 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: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -335.624166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.624166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.290977 (E_RNA) where: Base-Base interactions energy: -225.352 where: short stacking energy: -94.216 Base-Backbone interact. energy: 0.017 local terms energy: -110.955631 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -23.970 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: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -466.129308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.129308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.300629 (E_RNA) where: Base-Base interactions energy: -322.455 where: short stacking energy: -133.282 Base-Backbone interact. energy: -1.866 local terms energy: -141.980436 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.024 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: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -454.073774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.073774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.139136 (E_RNA) where: Base-Base interactions energy: -321.784 where: short stacking energy: -128.207 Base-Backbone interact. energy: -0.668 local terms energy: -131.687590 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -446.162644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.162644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.330943 (E_RNA) where: Base-Base interactions energy: -312.780 where: short stacking energy: -124.378 Base-Backbone interact. energy: 0.248 local terms energy: -133.799539 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -36.902 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -423.990948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.990948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.105144 (E_RNA) where: Base-Base interactions energy: -291.561 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.011 local terms energy: -132.532296 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -33.139 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -398.480268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.480268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.711362 (E_RNA) where: Base-Base interactions energy: -271.934 where: short stacking energy: -118.010 Base-Backbone interact. energy: 2.472 local terms energy: -129.249821 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -28.697 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -363.485290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.485290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.707449 (E_RNA) where: Base-Base interactions energy: -243.253 where: short stacking energy: -109.459 Base-Backbone interact. energy: -0.008 local terms energy: -120.446947 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -26.032 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -352.120550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.120550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.606558 (E_RNA) where: Base-Base interactions energy: -239.336 where: short stacking energy: -103.477 Base-Backbone interact. energy: -0.142 local terms energy: -113.128881 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -26.504 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -349.659942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.659942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.069572 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.232 local terms energy: -102.089782 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -28.399 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -340.400623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.400623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.635857 (E_RNA) where: Base-Base interactions energy: -225.028 where: short stacking energy: -98.994 Base-Backbone interact. energy: -0.103 local terms energy: -115.505332 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -32.095 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -344.039573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.039573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.541935 (E_RNA) where: Base-Base interactions energy: -223.981 where: short stacking energy: -95.012 Base-Backbone interact. energy: 0.358 local terms energy: -120.918534 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -26.502 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -470.480815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.480815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.498286 (E_RNA) where: Base-Base interactions energy: -329.243 where: short stacking energy: -137.124 Base-Backbone interact. energy: -0.640 local terms energy: -140.615600 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -455.666636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.666636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.062744 (E_RNA) where: Base-Base interactions energy: -314.683 where: short stacking energy: -126.626 Base-Backbone interact. energy: -0.149 local terms energy: -141.230998 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -35.945 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -432.252543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.252543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.281915 (E_RNA) where: Base-Base interactions energy: -289.377 where: short stacking energy: -125.644 Base-Backbone interact. energy: -1.287 local terms energy: -141.617074 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -409.805504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.805504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.517986 (E_RNA) where: Base-Base interactions energy: -273.757 where: short stacking energy: -120.463 Base-Backbone interact. energy: -1.129 local terms energy: -135.632605 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -409.493299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.493299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.719939 (E_RNA) where: Base-Base interactions energy: -296.482 where: short stacking energy: -126.609 Base-Backbone interact. energy: -1.353 local terms energy: -111.885019 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -34.888 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: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -375.948557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.948557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.211442 (E_RNA) where: Base-Base interactions energy: -253.115 where: short stacking energy: -102.919 Base-Backbone interact. energy: 0.154 local terms energy: -123.250693 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -27.145 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: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -351.256690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.256690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.625433 (E_RNA) where: Base-Base interactions energy: -243.925 where: short stacking energy: -107.813 Base-Backbone interact. energy: 0.063 local terms energy: -107.763819 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -22.520 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: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -352.714487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.714487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.722877 (E_RNA) where: Base-Base interactions energy: -248.452 where: short stacking energy: -108.498 Base-Backbone interact. energy: -0.214 local terms energy: -104.057524 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -337.573812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.573812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.640216 (E_RNA) where: Base-Base interactions energy: -226.399 where: short stacking energy: -100.361 Base-Backbone interact. energy: -0.379 local terms energy: -110.861933 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -337.299693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.299693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.000867 (E_RNA) where: Base-Base interactions energy: -230.244 where: short stacking energy: -101.604 Base-Backbone interact. energy: -1.477 local terms energy: -108.279891 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -460.314258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.314258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.352901 (E_RNA) where: Base-Base interactions energy: -318.027 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.739 local terms energy: -141.587019 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -459.087764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.087764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.345299 (E_RNA) where: Base-Base interactions energy: -324.748 where: short stacking energy: -127.934 Base-Backbone interact. energy: -0.196 local terms energy: -134.400985 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -37.557 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: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -438.171494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.171494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.400165 (E_RNA) where: Base-Base interactions energy: -302.666 where: short stacking energy: -130.807 Base-Backbone interact. energy: -0.124 local terms energy: -135.610124 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -38.199 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -390.185062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.185062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.266014 (E_RNA) where: Base-Base interactions energy: -263.430 where: short stacking energy: -108.495 Base-Backbone interact. energy: -0.413 local terms energy: -126.422812 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -404.966920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.966920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.015017 (E_RNA) where: Base-Base interactions energy: -272.502 where: short stacking energy: -117.987 Base-Backbone interact. energy: -0.013 local terms energy: -132.500148 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -29.277 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -372.742616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.742616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.053556 (E_RNA) where: Base-Base interactions energy: -245.184 where: short stacking energy: -99.509 Base-Backbone interact. energy: -1.180 local terms energy: -126.688999 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -29.536 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: 84 Temperature: 1.200000 Total energy: -357.235166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.235166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.670489 (E_RNA) where: Base-Base interactions energy: -242.781 where: short stacking energy: -107.465 Base-Backbone interact. energy: -0.295 local terms energy: -114.594320 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -28.271 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: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -362.944016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.944016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.403259 (E_RNA) where: Base-Base interactions energy: -247.398 where: short stacking energy: -110.955 Base-Backbone interact. energy: -0.420 local terms energy: -115.585109 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -31.831 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: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -338.921264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.921264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.503723 (E_RNA) where: Base-Base interactions energy: -241.503 where: short stacking energy: -110.609 Base-Backbone interact. energy: -0.680 local terms energy: -97.320382 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -23.048 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: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -331.445858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.445858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.614688 (E_RNA) where: Base-Base interactions energy: -229.422 where: short stacking energy: -96.295 Base-Backbone interact. energy: 2.019 local terms energy: -104.211207 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -27.285 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: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -467.494215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.757730 (E_RNA) where: Base-Base interactions energy: -333.327 where: short stacking energy: -141.096 Base-Backbone interact. energy: 0.562 local terms energy: -134.992263 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -37.451 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -447.834683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.834683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.999682 (E_RNA) where: Base-Base interactions energy: -308.798 where: short stacking energy: -127.929 Base-Backbone interact. energy: -0.835 local terms energy: -138.366773 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -38.036 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: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -445.138786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.138786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.334035 (E_RNA) where: Base-Base interactions energy: -308.821 where: short stacking energy: -128.902 Base-Backbone interact. energy: -0.152 local terms energy: -136.361213 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -36.698 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -431.010638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.010638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.092895 (E_RNA) where: Base-Base interactions energy: -295.996 where: short stacking energy: -127.981 Base-Backbone interact. energy: -0.053 local terms energy: -135.043344 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -40.804 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -364.561939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.561939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.754750 (E_RNA) where: Base-Base interactions energy: -256.556 where: short stacking energy: -120.441 Base-Backbone interact. energy: 1.730 local terms energy: -109.928853 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -29.873 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: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -371.629247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.629247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.841289 (E_RNA) where: Base-Base interactions energy: -253.767 where: short stacking energy: -117.673 Base-Backbone interact. energy: -0.309 local terms energy: -117.764956 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -29.530 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -366.372938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.372938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.450981 (E_RNA) where: Base-Base interactions energy: -244.033 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.852 local terms energy: -121.565911 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -26.448 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -354.856009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.856009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.296868 (E_RNA) where: Base-Base interactions energy: -234.028 where: short stacking energy: -100.513 Base-Backbone interact. energy: -0.623 local terms energy: -120.646134 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -26.911 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -346.330802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.330802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.769612 (E_RNA) where: Base-Base interactions energy: -230.907 where: short stacking energy: -98.978 Base-Backbone interact. energy: 0.397 local terms energy: -116.260180 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -29.207 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: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -349.622767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.622767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.879400 (E_RNA) where: Base-Base interactions energy: -232.489 where: short stacking energy: -104.318 Base-Backbone interact. energy: -0.543 local terms energy: -116.847356 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -26.684 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -449.000766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.000766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.075910 (E_RNA) where: Base-Base interactions energy: -312.198 where: short stacking energy: -128.462 Base-Backbone interact. energy: 1.057 local terms energy: -137.934823 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -34.516 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -460.291413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.291413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.688060 (E_RNA) where: Base-Base interactions energy: -317.832 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.204 local terms energy: -142.651324 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -422.486924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.486924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.622001 (E_RNA) where: Base-Base interactions energy: -289.178 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.259 local terms energy: -133.185196 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -32.589 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -448.157316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.157316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.238669 (E_RNA) where: Base-Base interactions energy: -316.479 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.154 local terms energy: -131.605423 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.081 (S_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: 86 Temperature: 1.100000 Total energy: -381.960314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.960314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.238135 (E_RNA) where: Base-Base interactions energy: -256.968 where: short stacking energy: -114.156 Base-Backbone interact. energy: -0.225 local terms energy: -125.045185 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -30.351 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -371.302856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.302856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.421245 (E_RNA) where: Base-Base interactions energy: -250.411 where: short stacking energy: -106.014 Base-Backbone interact. energy: 1.404 local terms energy: -122.414469 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -353.481087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.481087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.583289 (E_RNA) where: Base-Base interactions energy: -239.504 where: short stacking energy: -101.385 Base-Backbone interact. energy: 1.947 local terms energy: -116.026460 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -22.841 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -356.487569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.487569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.620130 (E_RNA) where: Base-Base interactions energy: -239.182 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.657 local terms energy: -116.780771 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -25.518 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -346.068355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.068355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.284572 (E_RNA) where: Base-Base interactions energy: -240.305 where: short stacking energy: -99.828 Base-Backbone interact. energy: -0.395 local terms energy: -105.584821 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -21.194 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: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -332.146825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.146825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.275930 (E_RNA) where: Base-Base interactions energy: -222.822 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.032 local terms energy: -109.422374 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -449.045891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.045891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.073648 (E_RNA) where: Base-Base interactions energy: -316.129 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.445 local terms energy: -132.499806 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -464.098854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.098854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.289446 (E_RNA) where: Base-Base interactions energy: -323.827 where: short stacking energy: -126.746 Base-Backbone interact. energy: 0.166 local terms energy: -140.627866 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -37.834 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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -418.393047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.393047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.449692 (E_RNA) where: Base-Base interactions energy: -284.984 where: short stacking energy: -121.265 Base-Backbone interact. energy: -0.305 local terms energy: -133.160262 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -32.343 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: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -437.713364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.713364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.807980 (E_RNA) where: Base-Base interactions energy: -307.170 where: short stacking energy: -123.073 Base-Backbone interact. energy: -0.405 local terms energy: -130.232858 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -33.972 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: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -385.350214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.350214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.530931 (E_RNA) where: Base-Base interactions energy: -268.426 where: short stacking energy: -122.114 Base-Backbone interact. energy: -0.013 local terms energy: -117.092151 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -33.844 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: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -364.917935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.917935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.451759 (E_RNA) where: Base-Base interactions energy: -242.740 where: short stacking energy: -100.324 Base-Backbone interact. energy: 0.761 local terms energy: -123.472512 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -24.901 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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -365.210715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.210715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.424470 (E_RNA) where: Base-Base interactions energy: -249.432 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.013 local terms energy: -115.978795 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -27.309 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -340.475183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.475183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.098467 (E_RNA) where: Base-Base interactions energy: -230.481 where: short stacking energy: -89.651 Base-Backbone interact. energy: 1.498 local terms energy: -112.115294 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -22.112 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: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -353.312781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.312781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.459232 (E_RNA) where: Base-Base interactions energy: -235.153 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.081 local terms energy: -118.224630 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -27.448 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -333.509594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.509594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.882814 (E_RNA) where: Base-Base interactions energy: -214.341 where: short stacking energy: -91.867 Base-Backbone interact. energy: -0.450 local terms energy: -119.092115 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -26.301 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: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -470.974288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.974288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.432371 (E_RNA) where: Base-Base interactions energy: -324.451 where: short stacking energy: -131.872 Base-Backbone interact. energy: -0.137 local terms energy: -146.844441 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -33.311 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -436.021738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.021738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.178902 (E_RNA) where: Base-Base interactions energy: -308.840 where: short stacking energy: -122.443 Base-Backbone interact. energy: 0.241 local terms energy: -127.579757 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -440.424334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.424334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.590032 (E_RNA) where: Base-Base interactions energy: -303.973 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.080 local terms energy: -136.536582 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -39.728 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: 88 Temperature: 1.050000 Total energy: -404.245092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.245092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.435006 (E_RNA) where: Base-Base interactions energy: -272.948 where: short stacking energy: -118.726 Base-Backbone interact. energy: -0.775 local terms energy: -130.711933 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -32.848 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: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -385.759297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.759297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.114642 (E_RNA) where: Base-Base interactions energy: -255.928 where: short stacking energy: -114.624 Base-Backbone interact. energy: -0.259 local terms energy: -129.927815 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -31.137 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -360.001562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.001562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.010061 (E_RNA) where: Base-Base interactions energy: -241.429 where: short stacking energy: -97.496 Base-Backbone interact. energy: 0.154 local terms energy: -119.734813 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -24.519 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: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -366.274091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.274091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.345752 (E_RNA) where: Base-Base interactions energy: -250.236 where: short stacking energy: -108.883 Base-Backbone interact. energy: -0.175 local terms energy: -115.934790 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -27.908 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: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -348.274858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.274858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.562345 (E_RNA) where: Base-Base interactions energy: -246.922 where: short stacking energy: -97.052 Base-Backbone interact. energy: 0.737 local terms energy: -102.377400 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -25.910 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: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -345.404550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.404550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.766832 (E_RNA) where: Base-Base interactions energy: -237.508 where: short stacking energy: -102.455 Base-Backbone interact. energy: -0.807 local terms energy: -107.451619 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -20.056 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: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -326.456353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.456353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.788488 (E_RNA) where: Base-Base interactions energy: -221.320 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.326 local terms energy: -106.142590 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -470.654397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.654397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.798912 (E_RNA) where: Base-Base interactions energy: -326.620 where: short stacking energy: -135.744 Base-Backbone interact. energy: -0.656 local terms energy: -143.522740 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -35.012 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: 89 Temperature: 0.950000 Total energy: -463.516520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.516520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.706568 (E_RNA) where: Base-Base interactions energy: -317.765 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.304 local terms energy: -145.637155 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -40.892 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: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -424.198622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.198622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.221052 (E_RNA) where: Base-Base interactions energy: -291.870 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.031 local terms energy: -132.319924 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -381.796327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.796327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.026331 (E_RNA) where: Base-Base interactions energy: -252.022 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.348 local terms energy: -129.656685 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -31.530 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: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -377.043069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.043069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.065054 (E_RNA) where: Base-Base interactions energy: -250.797 where: short stacking energy: -97.325 Base-Backbone interact. energy: -0.649 local terms energy: -125.619107 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -366.842507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.842507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.871621 (E_RNA) where: Base-Base interactions energy: -243.005 where: short stacking energy: -106.607 Base-Backbone interact. energy: -0.062 local terms energy: -123.804933 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.029 (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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -350.074979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.074979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.208669 (E_RNA) where: Base-Base interactions energy: -242.420 where: short stacking energy: -103.747 Base-Backbone interact. energy: -0.903 local terms energy: -106.885657 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -22.712 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -354.915815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.915815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.208060 (E_RNA) where: Base-Base interactions energy: -235.400 where: short stacking energy: -96.088 Base-Backbone interact. energy: -0.862 local terms energy: -118.945843 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -29.163 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -336.993364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.993364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.710996 (E_RNA) where: Base-Base interactions energy: -226.153 where: short stacking energy: -103.530 Base-Backbone interact. energy: -0.553 local terms energy: -111.004588 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -28.622 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: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -326.968134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.968134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.505507 (E_RNA) where: Base-Base interactions energy: -232.697 where: short stacking energy: -94.363 Base-Backbone interact. energy: 1.026 local terms energy: -95.834049 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -462.679010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.852779 (E_RNA) where: Base-Base interactions energy: -320.493 where: short stacking energy: -126.514 Base-Backbone interact. energy: -0.239 local terms energy: -142.121024 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -36.457 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: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -453.306486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.306486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.376472 (E_RNA) where: Base-Base interactions energy: -306.616 where: short stacking energy: -130.123 Base-Backbone interact. energy: -1.191 local terms energy: -145.569596 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -37.391 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: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -422.966140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.966140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.029192 (E_RNA) where: Base-Base interactions energy: -300.097 where: short stacking energy: -116.450 Base-Backbone interact. energy: 0.797 local terms energy: -123.729559 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -387.476901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.476901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.142077 (E_RNA) where: Base-Base interactions energy: -257.157 where: short stacking energy: -104.626 Base-Backbone interact. energy: -0.745 local terms energy: -130.239777 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -388.090120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.090120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.274072 (E_RNA) where: Base-Base interactions energy: -270.039 where: short stacking energy: -111.883 Base-Backbone interact. energy: -0.252 local terms energy: -117.983250 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -28.782 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: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -365.905775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.905775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.021312 (E_RNA) where: Base-Base interactions energy: -244.329 where: short stacking energy: -103.988 Base-Backbone interact. energy: -0.171 local terms energy: -121.520875 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -362.937385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.937385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.055416 (E_RNA) where: Base-Base interactions energy: -251.466 where: short stacking energy: -108.349 Base-Backbone interact. energy: -0.881 local terms energy: -110.708060 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -342.883966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.883966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.062822 (E_RNA) where: Base-Base interactions energy: -245.667 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.468 local terms energy: -96.928278 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -21.841 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: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -342.835773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.835773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.983284 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -91.289 Base-Backbone interact. energy: -1.573 local terms energy: -104.562670 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -22.095 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: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -330.721542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.721542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.019698 (E_RNA) where: Base-Base interactions energy: -214.850 where: short stacking energy: -84.484 Base-Backbone interact. energy: 0.142 local terms energy: -116.311280 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -22.382 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: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -471.057001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.057001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.387274 (E_RNA) where: Base-Base interactions energy: -335.203 where: short stacking energy: -139.367 Base-Backbone interact. energy: -0.670 local terms energy: -135.514147 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -36.279 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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -437.761384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.761384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.142484 (E_RNA) where: Base-Base interactions energy: -308.272 where: short stacking energy: -127.978 Base-Backbone interact. energy: -0.006 local terms energy: -129.864697 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -34.827 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: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -449.641958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.641958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.753290 (E_RNA) where: Base-Base interactions energy: -312.722 where: short stacking energy: -129.484 Base-Backbone interact. energy: -0.042 local terms energy: -136.989482 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -33.692 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -415.367296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.367296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.430339 (E_RNA) where: Base-Base interactions energy: -279.938 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.187 local terms energy: -135.305894 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -374.040661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.040661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.305299 (E_RNA) where: Base-Base interactions energy: -259.913 where: short stacking energy: -102.670 Base-Backbone interact. energy: -0.083 local terms energy: -114.309786 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -29.308 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: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -374.628879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.628879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.811554 (E_RNA) where: Base-Base interactions energy: -252.912 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.631 local terms energy: -121.269034 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -24.244 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -371.958338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.958338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.172829 (E_RNA) where: Base-Base interactions energy: -252.295 where: short stacking energy: -107.276 Base-Backbone interact. energy: 1.898 local terms energy: -121.775522 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -25.540 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: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -372.230316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.230316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.394856 (E_RNA) where: Base-Base interactions energy: -248.775 where: short stacking energy: -91.611 Base-Backbone interact. energy: -0.243 local terms energy: -123.376841 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -26.773 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: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -339.791724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.791724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.568199 (E_RNA) where: Base-Base interactions energy: -224.452 where: short stacking energy: -95.690 Base-Backbone interact. energy: -0.035 local terms energy: -116.080430 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -28.662 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -338.930742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.930742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.646353 (E_RNA) where: Base-Base interactions energy: -229.945 where: short stacking energy: -103.725 Base-Backbone interact. energy: -0.284 local terms energy: -109.417722 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -25.357 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: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -471.837351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.837351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.875076 (E_RNA) where: Base-Base interactions energy: -327.964 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.288 local terms energy: -143.623347 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -446.841822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.841822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.012597 (E_RNA) where: Base-Base interactions energy: -309.262 where: short stacking energy: -121.533 Base-Backbone interact. energy: 0.379 local terms energy: -138.129927 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -36.976 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: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -433.098705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.098705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.142599 (E_RNA) where: Base-Base interactions energy: -298.520 where: short stacking energy: -128.541 Base-Backbone interact. energy: -0.355 local terms energy: -134.267510 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -33.992 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -440.443862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.443862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.682768 (E_RNA) where: Base-Base interactions energy: -306.762 where: short stacking energy: -121.888 Base-Backbone interact. energy: -0.205 local terms energy: -133.715138 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -33.002 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: 92 Temperature: 1.100000 Total energy: -373.660816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.660816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.742085 (E_RNA) where: Base-Base interactions energy: -249.862 where: short stacking energy: -105.294 Base-Backbone interact. energy: -0.605 local terms energy: -123.274909 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -374.091296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.091296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.698369 (E_RNA) where: Base-Base interactions energy: -257.185 where: short stacking energy: -111.719 Base-Backbone interact. energy: 0.716 local terms energy: -118.229503 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -25.919 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: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -361.687314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.687314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.985808 (E_RNA) where: Base-Base interactions energy: -244.689 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.519 local terms energy: -116.777981 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -29.457 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -362.399493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.399493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.573294 (E_RNA) where: Base-Base interactions energy: -246.872 where: short stacking energy: -97.578 Base-Backbone interact. energy: 0.691 local terms energy: -116.391488 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -18.686 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: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -338.215735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.215735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.409279 (E_RNA) where: Base-Base interactions energy: -224.018 where: short stacking energy: -97.896 Base-Backbone interact. energy: -0.157 local terms energy: -114.233560 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -25.932 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: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -342.176132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.176132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.488531 (E_RNA) where: Base-Base interactions energy: -230.448 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.534 local terms energy: -111.507126 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -28.920 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: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -469.380138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.380138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.611287 (E_RNA) where: Base-Base interactions energy: -318.536 where: short stacking energy: -139.562 Base-Backbone interact. energy: -1.422 local terms energy: -149.652941 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -39.868 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: 93 Temperature: 0.950000 Total energy: -447.858234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.858234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.936940 (E_RNA) where: Base-Base interactions energy: -305.839 where: short stacking energy: -127.563 Base-Backbone interact. energy: -0.528 local terms energy: -141.570029 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -422.114986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.114986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.303362 (E_RNA) where: Base-Base interactions energy: -290.340 where: short stacking energy: -130.839 Base-Backbone interact. energy: -0.230 local terms energy: -131.733335 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -33.277 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: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -442.028660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.028660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.101216 (E_RNA) where: Base-Base interactions energy: -309.968 where: short stacking energy: -130.336 Base-Backbone interact. energy: -0.782 local terms energy: -131.351058 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -382.956429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.956429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.056896 (E_RNA) where: Base-Base interactions energy: -270.164 where: short stacking energy: -115.277 Base-Backbone interact. energy: -0.067 local terms energy: -112.826025 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -372.307846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.307846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.360563 (E_RNA) where: Base-Base interactions energy: -253.440 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.584 local terms energy: -118.336285 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.053 (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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -365.559656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.559656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.826107 (E_RNA) where: Base-Base interactions energy: -245.821 where: short stacking energy: -119.460 Base-Backbone interact. energy: 1.851 local terms energy: -121.855754 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -30.407 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: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -358.158668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.158668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.337130 (E_RNA) where: Base-Base interactions energy: -246.995 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.300 local terms energy: -111.042234 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -27.009 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: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -338.310479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.310479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.554430 (E_RNA) where: Base-Base interactions energy: -240.488 where: short stacking energy: -95.852 Base-Backbone interact. energy: 1.007 local terms energy: -99.073023 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -1.392 tors. eta vs tors. theta energy: -17.616 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: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -335.300256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.300256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.595403 (E_RNA) where: Base-Base interactions energy: -222.233 where: short stacking energy: -89.233 Base-Backbone interact. energy: -0.555 local terms energy: -112.807886 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -17.781 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: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -459.962028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.962028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.374491 (E_RNA) where: Base-Base interactions energy: -316.332 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.182 local terms energy: -143.860251 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -38.070 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: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -463.600482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.600482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.650931 (E_RNA) where: Base-Base interactions energy: -321.214 where: short stacking energy: -133.748 Base-Backbone interact. energy: -0.756 local terms energy: -141.681214 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.050 (S_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: 94 Temperature: 1.000000 Total energy: -450.284553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.284553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.411972 (E_RNA) where: Base-Base interactions energy: -309.157 where: short stacking energy: -121.719 Base-Backbone interact. energy: -0.830 local terms energy: -140.425039 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -37.084 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: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -421.445273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.445273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.671551 (E_RNA) where: Base-Base interactions energy: -280.720 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.511 local terms energy: -140.440116 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -35.353 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -381.301270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.301270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.379220 (E_RNA) where: Base-Base interactions energy: -256.666 where: short stacking energy: -108.199 Base-Backbone interact. energy: -0.505 local terms energy: -124.208645 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -25.186 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: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -383.629605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.629605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.809945 (E_RNA) where: Base-Base interactions energy: -260.901 where: short stacking energy: -106.887 Base-Backbone interact. energy: -0.054 local terms energy: -122.854681 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -30.617 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -364.011663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.011663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.048214 (E_RNA) where: Base-Base interactions energy: -256.042 where: short stacking energy: -110.329 Base-Backbone interact. energy: 4.053 local terms energy: -112.059043 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -358.707296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.707296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.774991 (E_RNA) where: Base-Base interactions energy: -246.691 where: short stacking energy: -101.916 Base-Backbone interact. energy: 0.133 local terms energy: -112.216516 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -344.239169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.239169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.484392 (E_RNA) where: Base-Base interactions energy: -236.470 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.175 local terms energy: -107.839899 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -26.190 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: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -342.842067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.842067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.089244 (E_RNA) where: Base-Base interactions energy: -236.194 where: short stacking energy: -98.851 Base-Backbone interact. energy: -0.624 local terms energy: -106.271932 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -21.204 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -463.963863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.963863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.213357 (E_RNA) where: Base-Base interactions energy: -322.983 where: short stacking energy: -139.705 Base-Backbone interact. energy: -1.300 local terms energy: -139.929641 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -37.076 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: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -468.021946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.021946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.184289 (E_RNA) where: Base-Base interactions energy: -328.222 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.504 local terms energy: -139.458248 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -39.637 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: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -451.302158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.302158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.523796 (E_RNA) where: Base-Base interactions energy: -314.238 where: short stacking energy: -129.257 Base-Backbone interact. energy: -0.743 local terms energy: -136.541870 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -36.019 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -385.429709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.429709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.521001 (E_RNA) where: Base-Base interactions energy: -256.067 where: short stacking energy: -110.676 Base-Backbone interact. energy: 2.250 local terms energy: -131.704366 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -29.348 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -396.248105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.248105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.587053 (E_RNA) where: Base-Base interactions energy: -264.860 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.024 local terms energy: -131.703080 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -32.076 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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -359.402146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.402146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.602845 (E_RNA) where: Base-Base interactions energy: -260.285 where: short stacking energy: -119.706 Base-Backbone interact. energy: -0.143 local terms energy: -99.175600 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -28.590 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -371.332436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.332436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.828780 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -112.498 Base-Backbone interact. energy: -0.085 local terms energy: -118.266188 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -28.248 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: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -352.880109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.880109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.370080 (E_RNA) where: Base-Base interactions energy: -237.848 where: short stacking energy: -102.078 Base-Backbone interact. energy: -0.539 local terms energy: -114.982869 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -31.446 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: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -348.406917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.406917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.584601 (E_RNA) where: Base-Base interactions energy: -241.015 where: short stacking energy: -101.797 Base-Backbone interact. energy: -0.473 local terms energy: -107.096859 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -21.399 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: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -338.550819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.550819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.985196 (E_RNA) where: Base-Base interactions energy: -232.253 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.893 local terms energy: -105.838381 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -23.222 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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -452.687538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.687538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.725685 (E_RNA) where: Base-Base interactions energy: -311.519 where: short stacking energy: -124.807 Base-Backbone interact. energy: -0.275 local terms energy: -140.932158 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -463.177053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.177053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.219678 (E_RNA) where: Base-Base interactions energy: -321.802 where: short stacking energy: -126.382 Base-Backbone interact. energy: -0.119 local terms energy: -141.298641 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -425.397317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.397317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.434681 (E_RNA) where: Base-Base interactions energy: -291.311 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.434 local terms energy: -133.689430 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -383.056042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.056042 (E_RNA) where: Base-Base interactions energy: -259.294 where: short stacking energy: -115.261 Base-Backbone interact. energy: 0.157 local terms energy: -123.918650 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -370.309494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.309494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.380370 (E_RNA) where: Base-Base interactions energy: -252.237 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.082 local terms energy: -118.061876 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -373.684606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.684606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.830933 (E_RNA) where: Base-Base interactions energy: -252.246 where: short stacking energy: -87.385 Base-Backbone interact. energy: -0.102 local terms energy: -121.482605 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -29.214 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -362.130187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.130187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.410559 (E_RNA) where: Base-Base interactions energy: -239.915 where: short stacking energy: -98.161 Base-Backbone interact. energy: -0.358 local terms energy: -123.137538 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -360.529054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.529054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.822014 (E_RNA) where: Base-Base interactions energy: -233.572 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.449 local terms energy: -126.800744 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -332.495244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.495244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.058910 (E_RNA) where: Base-Base interactions energy: -235.599 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.226 local terms energy: -97.233423 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -348.721412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.721412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.132028 (E_RNA) where: Base-Base interactions energy: -250.809 where: short stacking energy: -106.710 Base-Backbone interact. energy: -0.315 local terms energy: -98.007480 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -3.009 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -26.235 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: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -463.204667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.204667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.252809 (E_RNA) where: Base-Base interactions energy: -315.505 where: short stacking energy: -124.103 Base-Backbone interact. energy: 0.052 local terms energy: -147.798930 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -39.706 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: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -455.000756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.000756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.087041 (E_RNA) where: Base-Base interactions energy: -314.433 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.092 local terms energy: -140.561756 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -411.353422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.353422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.724761 (E_RNA) where: Base-Base interactions energy: -289.138 where: short stacking energy: -129.400 Base-Backbone interact. energy: -0.158 local terms energy: -122.428701 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -32.761 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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -390.820453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.820453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.006620 (E_RNA) where: Base-Base interactions energy: -249.474 where: short stacking energy: -109.622 Base-Backbone interact. energy: -0.392 local terms energy: -141.141112 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -34.709 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: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -375.225044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.225044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.463505 (E_RNA) where: Base-Base interactions energy: -250.153 where: short stacking energy: -110.054 Base-Backbone interact. energy: -0.756 local terms energy: -124.553548 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -24.607 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: 97 Temperature: 1.150000 Total energy: -384.186575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.186575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.313525 (E_RNA) where: Base-Base interactions energy: -256.468 where: short stacking energy: -111.589 Base-Backbone interact. energy: -0.531 local terms energy: -127.314072 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -26.621 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -360.006856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.006856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.553538 (E_RNA) where: Base-Base interactions energy: -252.755 where: short stacking energy: -112.958 Base-Backbone interact. energy: 0.174 local terms energy: -111.972933 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -339.354550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.354550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.473519 (E_RNA) where: Base-Base interactions energy: -228.718 where: short stacking energy: -84.964 Base-Backbone interact. energy: 1.446 local terms energy: -112.201538 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -353.242576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.242576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.445845 (E_RNA) where: Base-Base interactions energy: -239.809 where: short stacking energy: -101.683 Base-Backbone interact. energy: -0.898 local terms energy: -112.739196 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -28.460 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: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -344.046143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.046143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.244352 (E_RNA) where: Base-Base interactions energy: -227.565 where: short stacking energy: -99.881 Base-Backbone interact. energy: -1.143 local terms energy: -116.535523 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -462.169005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.169005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.314536 (E_RNA) where: Base-Base interactions energy: -320.324 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.116 local terms energy: -141.874169 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -37.118 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: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -450.550460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.550460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.687602 (E_RNA) where: Base-Base interactions energy: -318.157 where: short stacking energy: -133.740 Base-Backbone interact. energy: 0.453 local terms energy: -132.983474 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -38.510 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: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -420.743995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.743995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.970622 (E_RNA) where: Base-Base interactions energy: -288.032 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.567 local terms energy: -132.371595 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -38.376 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -388.356135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.356135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.502335 (E_RNA) where: Base-Base interactions energy: -259.574 where: short stacking energy: -115.703 Base-Backbone interact. energy: -0.248 local terms energy: -128.679527 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -27.687 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -373.460805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.460805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.600728 (E_RNA) where: Base-Base interactions energy: -244.813 where: short stacking energy: -97.728 Base-Backbone interact. energy: -0.208 local terms energy: -128.579572 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -26.470 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: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -380.838792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.838792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.974411 (E_RNA) where: Base-Base interactions energy: -245.820 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.436 local terms energy: -134.718433 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -30.868 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: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -374.092165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.092165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.282297 (E_RNA) where: Base-Base interactions energy: -246.898 where: short stacking energy: -101.162 Base-Backbone interact. energy: -0.078 local terms energy: -127.306249 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -27.121 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: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -354.071755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.071755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.269977 (E_RNA) where: Base-Base interactions energy: -235.883 where: short stacking energy: -91.052 Base-Backbone interact. energy: -1.089 local terms energy: -117.297216 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -24.878 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -328.034232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.034232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.142675 (E_RNA) where: Base-Base interactions energy: -239.990 where: short stacking energy: -95.662 Base-Backbone interact. energy: -0.129 local terms energy: -88.023563 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -22.683 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -295.842089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.842089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.805365 (E_RNA) where: Base-Base interactions energy: -203.359 where: short stacking energy: -87.459 Base-Backbone interact. energy: 1.486 local terms energy: -94.932509 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -15.250 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: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -469.230626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.230626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.541386 (E_RNA) where: Base-Base interactions energy: -314.301 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.823 local terms energy: -154.417236 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -41.946 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -454.283001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.283001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.298903 (E_RNA) where: Base-Base interactions energy: -321.492 where: short stacking energy: -133.019 Base-Backbone interact. energy: 0.673 local terms energy: -133.480336 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -436.870804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.870804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.044880 (E_RNA) where: Base-Base interactions energy: -301.516 where: short stacking energy: -119.910 Base-Backbone interact. energy: -1.264 local terms energy: -134.264343 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -35.682 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -379.228938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.228938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.296755 (E_RNA) where: Base-Base interactions energy: -250.898 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.355 local terms energy: -128.043286 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -378.279527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.279527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.519299 (E_RNA) where: Base-Base interactions energy: -253.018 where: short stacking energy: -105.248 Base-Backbone interact. energy: -0.273 local terms energy: -125.227710 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -374.432818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.432818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.797713 (E_RNA) where: Base-Base interactions energy: -264.818 where: short stacking energy: -108.153 Base-Backbone interact. energy: 0.604 local terms energy: -110.583937 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -25.076 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -364.401137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.401137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.594390 (E_RNA) where: Base-Base interactions energy: -238.902 where: short stacking energy: -96.414 Base-Backbone interact. energy: -0.987 local terms energy: -124.705372 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -27.666 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: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -354.240924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.240924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.597192 (E_RNA) where: Base-Base interactions energy: -232.209 where: short stacking energy: -109.095 Base-Backbone interact. energy: -0.110 local terms energy: -122.278635 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -24.758 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: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -311.432869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.432869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.180096 (E_RNA) where: Base-Base interactions energy: -209.994 where: short stacking energy: -92.174 Base-Backbone interact. energy: -0.251 local terms energy: -101.935407 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -20.097 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: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -329.728442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.728442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.938409 (E_RNA) where: Base-Base interactions energy: -226.674 where: short stacking energy: -93.012 Base-Backbone interact. energy: 1.808 local terms energy: -105.072759 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -23.836 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: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -475.062631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.062631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.268806 (E_RNA) where: Base-Base interactions energy: -328.526 where: short stacking energy: -130.479 Base-Backbone interact. energy: -0.380 local terms energy: -146.363453 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -40.232 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: 100 Temperature: 0.950000 Total energy: -443.590253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.590253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.675789 (E_RNA) where: Base-Base interactions energy: -302.336 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.126 local terms energy: -141.213979 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -386.304588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.304588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.631131 (E_RNA) where: Base-Base interactions energy: -253.779 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.173 local terms energy: -132.679654 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -28.156 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: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -422.983278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.983278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.114706 (E_RNA) where: Base-Base interactions energy: -289.582 where: short stacking energy: -118.992 Base-Backbone interact. energy: -1.089 local terms energy: -132.443342 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -35.706 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -388.614236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.614236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.702538 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -110.123 Base-Backbone interact. energy: -0.023 local terms energy: -132.650802 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -378.468411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.468411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.521266 (E_RNA) where: Base-Base interactions energy: -261.430 where: short stacking energy: -107.813 Base-Backbone interact. energy: -0.916 local terms energy: -116.175496 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.053 (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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -375.239810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.239810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.239810 (E_RNA) where: Base-Base interactions energy: -253.908 where: short stacking energy: -103.319 Base-Backbone interact. energy: -0.323 local terms energy: -121.009082 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -345.341321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.341321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.494685 (E_RNA) where: Base-Base interactions energy: -237.023 where: short stacking energy: -93.546 Base-Backbone interact. energy: 0.438 local terms energy: -108.909718 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -349.050709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.050709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.686056 (E_RNA) where: Base-Base interactions energy: -236.870 where: short stacking energy: -99.237 Base-Backbone interact. energy: 0.035 local terms energy: -112.850474 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -335.547526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.547526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.730452 (E_RNA) where: Base-Base interactions energy: -220.467 where: short stacking energy: -86.290 Base-Backbone interact. energy: -0.969 local terms energy: -114.294188 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -24.221 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -461.733799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.733799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.911202 (E_RNA) where: Base-Base interactions energy: -318.287 where: short stacking energy: -132.902 Base-Backbone interact. energy: 0.891 local terms energy: -144.515150 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.602 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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -444.068221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.068221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.120389 (E_RNA) where: Base-Base interactions energy: -311.236 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.620 local terms energy: -132.264994 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -407.095910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.095910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.269241 (E_RNA) where: Base-Base interactions energy: -268.279 where: short stacking energy: -118.521 Base-Backbone interact. energy: 1.037 local terms energy: -140.026598 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -31.004 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: 101 Temperature: 1.050000 Total energy: -427.645094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.645094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.744722 (E_RNA) where: Base-Base interactions energy: -298.231 where: short stacking energy: -127.652 Base-Backbone interact. energy: -1.701 local terms energy: -127.813192 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -371.697253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.697253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.776009 (E_RNA) where: Base-Base interactions energy: -259.543 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.018 local terms energy: -112.215222 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -387.217693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.217693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.565990 (E_RNA) where: Base-Base interactions energy: -252.546 where: short stacking energy: -114.945 Base-Backbone interact. energy: -0.592 local terms energy: -134.427746 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -356.797731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.797731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.933861 (E_RNA) where: Base-Base interactions energy: -247.802 where: short stacking energy: -105.853 Base-Backbone interact. energy: -0.156 local terms energy: -108.975462 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -21.436 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -343.568068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.568068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.811607 (E_RNA) where: Base-Base interactions energy: -239.095 where: short stacking energy: -102.032 Base-Backbone interact. energy: 1.903 local terms energy: -106.619538 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -24.012 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -338.935501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.935501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.407202 (E_RNA) where: Base-Base interactions energy: -222.620 where: short stacking energy: -85.564 Base-Backbone interact. energy: -0.013 local terms energy: -116.773677 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -25.310 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -328.088776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.088776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.500428 (E_RNA) where: Base-Base interactions energy: -226.219 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.619 local terms energy: -102.661615 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -463.883658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.883658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.981344 (E_RNA) where: Base-Base interactions energy: -317.343 where: short stacking energy: -128.517 Base-Backbone interact. energy: 0.749 local terms energy: -147.386854 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -35.936 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: 102 Temperature: 0.950000 Total energy: -446.736527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.736527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.751490 (E_RNA) where: Base-Base interactions energy: -316.596 where: short stacking energy: -129.505 Base-Backbone interact. energy: 0.395 local terms energy: -130.551136 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.015 (S_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: 102 Temperature: 1.000000 Total energy: -440.793387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.793387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.850630 (E_RNA) where: Base-Base interactions energy: -309.202 where: short stacking energy: -123.867 Base-Backbone interact. energy: -0.357 local terms energy: -131.291137 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -38.447 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -411.829046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.829046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.051416 (E_RNA) where: Base-Base interactions energy: -275.440 where: short stacking energy: -125.850 Base-Backbone interact. energy: -0.592 local terms energy: -136.019848 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -38.033 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: 102 Temperature: 1.100000 Total energy: -379.694066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.694066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.960618 (E_RNA) where: Base-Base interactions energy: -252.453 where: short stacking energy: -107.343 Base-Backbone interact. energy: -1.968 local terms energy: -125.538840 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -28.283 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: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -397.615118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.615118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.760803 (E_RNA) where: Base-Base interactions energy: -276.677 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.735 local terms energy: -120.348614 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -34.232 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -362.073676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.073676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.192545 (E_RNA) where: Base-Base interactions energy: -232.201 where: short stacking energy: -101.539 Base-Backbone interact. energy: -0.850 local terms energy: -129.141294 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -343.182522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.182522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.839388 (E_RNA) where: Base-Base interactions energy: -231.477 where: short stacking energy: -93.055 Base-Backbone interact. energy: -0.484 local terms energy: -111.877962 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -21.086 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -349.363237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.363237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.548047 (E_RNA) where: Base-Base interactions energy: -242.956 where: short stacking energy: -104.190 Base-Backbone interact. energy: -0.079 local terms energy: -106.512899 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -26.302 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -337.592060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.592060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.763119 (E_RNA) where: Base-Base interactions energy: -226.538 where: short stacking energy: -95.753 Base-Backbone interact. energy: 0.102 local terms energy: -111.327325 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -20.343 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: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -465.711985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.711985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.927096 (E_RNA) where: Base-Base interactions energy: -317.742 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.768 local terms energy: -147.416925 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -40.110 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -449.061151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.061151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.207736 (E_RNA) where: Base-Base interactions energy: -313.826 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.152 local terms energy: -135.229828 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -38.714 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -436.462279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.462279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.716779 (E_RNA) where: Base-Base interactions energy: -309.449 where: short stacking energy: -123.018 Base-Backbone interact. energy: 0.394 local terms energy: -127.662118 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -33.761 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -402.918669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.918669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.095168 (E_RNA) where: Base-Base interactions energy: -275.124 where: short stacking energy: -120.642 Base-Backbone interact. energy: 0.800 local terms energy: -128.771248 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -384.635145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.635145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.843488 (E_RNA) where: Base-Base interactions energy: -272.282 where: short stacking energy: -112.820 Base-Backbone interact. energy: 0.054 local terms energy: -112.615499 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -27.795 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: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -406.031734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.031734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.254680 (E_RNA) where: Base-Base interactions energy: -281.566 where: short stacking energy: -111.013 Base-Backbone interact. energy: -0.096 local terms energy: -124.592403 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -27.106 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: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -360.537425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.537425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.643112 (E_RNA) where: Base-Base interactions energy: -246.200 where: short stacking energy: -95.115 Base-Backbone interact. energy: -0.123 local terms energy: -114.320018 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -341.906941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.906941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.063235 (E_RNA) where: Base-Base interactions energy: -224.572 where: short stacking energy: -96.127 Base-Backbone interact. energy: 0.526 local terms energy: -118.017345 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -18.749 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: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -349.176136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.176136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.858533 (E_RNA) where: Base-Base interactions energy: -246.458 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.849 local terms energy: -102.551265 where: bonds (distance) C4'-P energy: -8.206 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -32.145 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -321.654229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.654229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.880551 (E_RNA) where: Base-Base interactions energy: -216.056 where: short stacking energy: -82.741 Base-Backbone interact. energy: -0.772 local terms energy: -105.052992 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -20.898 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: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -446.500793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.500793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.684243 (E_RNA) where: Base-Base interactions energy: -310.181 where: short stacking energy: -133.622 Base-Backbone interact. energy: -0.778 local terms energy: -135.725666 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -36.516 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: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -460.913349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.913349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.018662 (E_RNA) where: Base-Base interactions energy: -330.522 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.191 local terms energy: -130.304907 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -391.880612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.880612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.040667 (E_RNA) where: Base-Base interactions energy: -255.210 where: short stacking energy: -118.373 Base-Backbone interact. energy: -0.640 local terms energy: -136.191348 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -31.207 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: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -446.661278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.661278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.725543 (E_RNA) where: Base-Base interactions energy: -313.193 where: short stacking energy: -116.316 Base-Backbone interact. energy: -0.164 local terms energy: -133.369315 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.064 (S_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: 104 Temperature: 1.100000 Total energy: -374.821304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.821304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.021552 (E_RNA) where: Base-Base interactions energy: -251.254 where: short stacking energy: -103.739 Base-Backbone interact. energy: -0.341 local terms energy: -123.426420 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -28.177 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: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -404.669171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.669171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.721793 (E_RNA) where: Base-Base interactions energy: -286.962 where: short stacking energy: -121.283 Base-Backbone interact. energy: -0.064 local terms energy: -117.695096 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.053 (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: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -366.978496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.978496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.042955 (E_RNA) where: Base-Base interactions energy: -244.587 where: short stacking energy: -107.696 Base-Backbone interact. energy: -0.997 local terms energy: -121.458833 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -346.706963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.706963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.800655 (E_RNA) where: Base-Base interactions energy: -229.739 where: short stacking energy: -96.126 Base-Backbone interact. energy: -0.177 local terms energy: -116.883776 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -19.748 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: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -338.318714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.318714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.465599 (E_RNA) where: Base-Base interactions energy: -229.428 where: short stacking energy: -85.637 Base-Backbone interact. energy: -1.849 local terms energy: -107.188631 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -22.087 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -335.482660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.482660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.615134 (E_RNA) where: Base-Base interactions energy: -231.418 where: short stacking energy: -94.967 Base-Backbone interact. energy: -0.783 local terms energy: -103.414494 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -452.874311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.874311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.341916 (E_RNA) where: Base-Base interactions energy: -308.655 where: short stacking energy: -131.819 Base-Backbone interact. energy: -0.820 local terms energy: -143.866865 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -38.498 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: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -411.716089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.716089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.842456 (E_RNA) where: Base-Base interactions energy: -272.640 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.262 local terms energy: -138.941245 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -32.421 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -452.465408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.465408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.631042 (E_RNA) where: Base-Base interactions energy: -309.961 where: short stacking energy: -122.367 Base-Backbone interact. energy: -0.467 local terms energy: -142.202545 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -36.484 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -429.538608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.538608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.859299 (E_RNA) where: Base-Base interactions energy: -304.251 where: short stacking energy: -118.111 Base-Backbone interact. energy: -0.758 local terms energy: -124.850034 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -30.388 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: 105 Temperature: 1.100000 Total energy: -394.046219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.046219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.162999 (E_RNA) where: Base-Base interactions energy: -267.436 where: short stacking energy: -112.833 Base-Backbone interact. energy: 0.257 local terms energy: -126.983368 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -373.736216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.736216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.821719 (E_RNA) where: Base-Base interactions energy: -253.551 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.221 local terms energy: -120.049013 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.086 (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: 105 Temperature: 1.200000 Total energy: -351.703001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.703001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.833297 (E_RNA) where: Base-Base interactions energy: -244.334 where: short stacking energy: -102.135 Base-Backbone interact. energy: 0.840 local terms energy: -108.339425 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -25.567 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -343.943904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.943904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.994441 (E_RNA) where: Base-Base interactions energy: -233.286 where: short stacking energy: -101.698 Base-Backbone interact. energy: -0.667 local terms energy: -110.041897 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -21.117 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -354.860493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.860493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.092375 (E_RNA) where: Base-Base interactions energy: -237.002 where: short stacking energy: -103.606 Base-Backbone interact. energy: 0.098 local terms energy: -118.188088 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -28.482 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -328.211639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.211639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.130681 (E_RNA) where: Base-Base interactions energy: -233.083 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.470 local terms energy: -95.576952 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -25.676 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: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -460.533499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.533499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.836096 (E_RNA) where: Base-Base interactions energy: -312.893 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.666 local terms energy: -147.276718 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -40.987 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -415.283597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.283597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.341120 (E_RNA) where: Base-Base interactions energy: -275.340 where: short stacking energy: -121.941 Base-Backbone interact. energy: 0.537 local terms energy: -140.537867 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -453.558255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.558255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.807206 (E_RNA) where: Base-Base interactions energy: -319.145 where: short stacking energy: -130.242 Base-Backbone interact. energy: -0.116 local terms energy: -134.546439 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -40.364 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -420.688763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.688763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.012769 (E_RNA) where: Base-Base interactions energy: -300.830 where: short stacking energy: -108.556 Base-Backbone interact. energy: -0.456 local terms energy: -119.726463 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -26.478 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -381.200814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.200814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.390213 (E_RNA) where: Base-Base interactions energy: -258.010 where: short stacking energy: -115.771 Base-Backbone interact. energy: -0.802 local terms energy: -122.578983 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -25.365 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -368.156536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.156536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.207940 (E_RNA) where: Base-Base interactions energy: -251.140 where: short stacking energy: -109.001 Base-Backbone interact. energy: -0.066 local terms energy: -117.002027 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -26.310 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -356.557523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.557523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.884373 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -101.599 Base-Backbone interact. energy: -0.716 local terms energy: -120.592722 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -25.243 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: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -342.527000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.527000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.689136 (E_RNA) where: Base-Base interactions energy: -229.964 where: short stacking energy: -97.405 Base-Backbone interact. energy: -0.159 local terms energy: -112.566052 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -22.966 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: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -346.376177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.376177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.621894 (E_RNA) where: Base-Base interactions energy: -241.506 where: short stacking energy: -104.103 Base-Backbone interact. energy: -0.065 local terms energy: -105.050347 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -30.248 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -344.149735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.149735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.721610 (E_RNA) where: Base-Base interactions energy: -228.945 where: short stacking energy: -96.684 Base-Backbone interact. energy: -1.107 local terms energy: -114.668770 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -26.229 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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -461.150012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.150012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.320976 (E_RNA) where: Base-Base interactions energy: -305.498 where: short stacking energy: -131.117 Base-Backbone interact. energy: 0.613 local terms energy: -156.436463 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -39.279 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -462.848249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.848249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.013197 (E_RNA) where: Base-Base interactions energy: -326.534 where: short stacking energy: -133.666 Base-Backbone interact. energy: -0.985 local terms energy: -135.494723 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -38.421 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -394.255510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.255510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.494161 (E_RNA) where: Base-Base interactions energy: -266.187 where: short stacking energy: -123.156 Base-Backbone interact. energy: -0.222 local terms energy: -128.085699 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -32.701 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -435.513944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.513944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.773466 (E_RNA) where: Base-Base interactions energy: -307.894 where: short stacking energy: -112.755 Base-Backbone interact. energy: -0.555 local terms energy: -127.324308 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -31.642 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -368.283143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.283143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.712210 (E_RNA) where: Base-Base interactions energy: -238.305 where: short stacking energy: -108.115 Base-Backbone interact. energy: -1.342 local terms energy: -129.065881 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -376.415074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.415074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.471695 (E_RNA) where: Base-Base interactions energy: -262.679 where: short stacking energy: -107.634 Base-Backbone interact. energy: -0.654 local terms energy: -113.138644 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -31.488 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: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -362.319601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.319601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.857152 (E_RNA) where: Base-Base interactions energy: -260.805 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.962 local terms energy: -101.090386 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -25.517 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: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -345.791941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.791941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.170182 (E_RNA) where: Base-Base interactions energy: -238.502 where: short stacking energy: -102.312 Base-Backbone interact. energy: -0.032 local terms energy: -107.636022 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -22.516 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: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -334.879022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.879022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.149058 (E_RNA) where: Base-Base interactions energy: -226.107 where: short stacking energy: -91.864 Base-Backbone interact. energy: -0.367 local terms energy: -108.674974 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -23.011 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: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -334.000058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.000058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.192211 (E_RNA) where: Base-Base interactions energy: -229.916 where: short stacking energy: -92.739 Base-Backbone interact. energy: -0.234 local terms energy: -104.041689 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -20.398 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: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -469.738433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.738433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.962295 (E_RNA) where: Base-Base interactions energy: -327.934 where: short stacking energy: -133.820 Base-Backbone interact. energy: -0.128 local terms energy: -141.900166 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -446.768334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.768334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.940361 (E_RNA) where: Base-Base interactions energy: -307.727 where: short stacking energy: -128.004 Base-Backbone interact. energy: -1.451 local terms energy: -137.763047 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -37.036 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -440.391405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.391405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.486696 (E_RNA) where: Base-Base interactions energy: -319.437 where: short stacking energy: -114.091 Base-Backbone interact. energy: -0.864 local terms energy: -120.186136 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -27.995 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: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -387.828271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.828271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.616825 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -113.858 Base-Backbone interact. energy: -0.663 local terms energy: -123.021638 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -386.276591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.276591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.397278 (E_RNA) where: Base-Base interactions energy: -258.629 where: short stacking energy: -106.358 Base-Backbone interact. energy: -0.287 local terms energy: -127.481333 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -29.378 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -386.061556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.061556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.259687 (E_RNA) where: Base-Base interactions energy: -263.924 where: short stacking energy: -105.756 Base-Backbone interact. energy: -0.149 local terms energy: -122.187409 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -27.986 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -360.076140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.076140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.271876 (E_RNA) where: Base-Base interactions energy: -240.063 where: short stacking energy: -102.128 Base-Backbone interact. energy: -1.042 local terms energy: -119.166815 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -25.608 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: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -346.711780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.711780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.206546 (E_RNA) where: Base-Base interactions energy: -222.999 where: short stacking energy: -90.069 Base-Backbone interact. energy: -0.098 local terms energy: -124.109384 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -29.019 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: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -343.198127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.198127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.623823 (E_RNA) where: Base-Base interactions energy: -240.130 where: short stacking energy: -98.350 Base-Backbone interact. energy: -0.201 local terms energy: -103.292977 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -340.693360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.693360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.903048 (E_RNA) where: Base-Base interactions energy: -231.002 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.239 local terms energy: -109.662370 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -22.064 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: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -469.768408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.768408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.828752 (E_RNA) where: Base-Base interactions energy: -338.032 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.232 local terms energy: -131.565415 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -39.233 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -445.476025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.476025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.680830 (E_RNA) where: Base-Base interactions energy: -320.572 where: short stacking energy: -114.261 Base-Backbone interact. energy: -0.084 local terms energy: -125.025284 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -437.643028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.643028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.882787 (E_RNA) where: Base-Base interactions energy: -300.094 where: short stacking energy: -125.610 Base-Backbone interact. energy: -0.762 local terms energy: -137.027262 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -36.341 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -391.723008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.723008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.852572 (E_RNA) where: Base-Base interactions energy: -269.670 where: short stacking energy: -119.177 Base-Backbone interact. energy: 0.556 local terms energy: -122.738446 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -31.141 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: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -375.986197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.986197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.223248 (E_RNA) where: Base-Base interactions energy: -257.716 where: short stacking energy: -106.684 Base-Backbone interact. energy: -0.384 local terms energy: -118.123209 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -28.543 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -377.118954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.118954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.260124 (E_RNA) where: Base-Base interactions energy: -263.498 where: short stacking energy: -109.479 Base-Backbone interact. energy: 0.451 local terms energy: -114.213212 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -28.451 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -355.968381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.968381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.086485 (E_RNA) where: Base-Base interactions energy: -238.704 where: short stacking energy: -95.392 Base-Backbone interact. energy: -0.327 local terms energy: -117.055787 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -348.566476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.566476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.586796 (E_RNA) where: Base-Base interactions energy: -239.125 where: short stacking energy: -96.200 Base-Backbone interact. energy: -0.512 local terms energy: -108.949167 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.020 (S_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: 109 Temperature: 1.300000 Total energy: -349.064330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.064330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.164356 (E_RNA) where: Base-Base interactions energy: -235.013 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.438 local terms energy: -113.713656 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -348.115414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.115414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.454241 (E_RNA) where: Base-Base interactions energy: -236.065 where: short stacking energy: -105.525 Base-Backbone interact. energy: 0.030 local terms energy: -112.418840 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -27.119 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -456.675799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.675799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.935598 (E_RNA) where: Base-Base interactions energy: -320.478 where: short stacking energy: -131.261 Base-Backbone interact. energy: -1.023 local terms energy: -135.435000 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -30.439 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -457.388364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.388364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.764121 (E_RNA) where: Base-Base interactions energy: -319.142 where: short stacking energy: -132.903 Base-Backbone interact. energy: -0.724 local terms energy: -137.898181 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -37.745 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: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -451.198220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.198220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.342287 (E_RNA) where: Base-Base interactions energy: -312.806 where: short stacking energy: -125.952 Base-Backbone interact. energy: -1.092 local terms energy: -137.443749 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -36.858 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: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -389.015278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.015278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.134023 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -117.014 Base-Backbone interact. energy: -1.071 local terms energy: -121.124928 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -379.986597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.986597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.097689 (E_RNA) where: Base-Base interactions energy: -260.736 where: short stacking energy: -104.819 Base-Backbone interact. energy: 0.370 local terms energy: -119.731819 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -34.505 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -376.344694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.344694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.453585 (E_RNA) where: Base-Base interactions energy: -260.081 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.643 local terms energy: -115.729403 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -22.472 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -361.005376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.005376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.300233 (E_RNA) where: Base-Base interactions energy: -236.855 where: short stacking energy: -109.449 Base-Backbone interact. energy: -2.418 local terms energy: -122.027162 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -37.200 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: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -351.256164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.256164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.335753 (E_RNA) where: Base-Base interactions energy: -234.860 where: short stacking energy: -91.222 Base-Backbone interact. energy: 0.082 local terms energy: -116.557306 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.080 (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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -355.877342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.877342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.963587 (E_RNA) where: Base-Base interactions energy: -245.859 where: short stacking energy: -102.746 Base-Backbone interact. energy: -0.727 local terms energy: -109.376914 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -345.347214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.347214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.483407 (E_RNA) where: Base-Base interactions energy: -231.668 where: short stacking energy: -86.992 Base-Backbone interact. energy: -0.930 local terms energy: -112.885424 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -28.232 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: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -468.945135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.945135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.017399 (E_RNA) where: Base-Base interactions energy: -332.969 where: short stacking energy: -132.103 Base-Backbone interact. energy: -0.536 local terms energy: -135.512249 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -32.222 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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -447.086427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.086427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.156541 (E_RNA) where: Base-Base interactions energy: -304.065 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.585 local terms energy: -142.506413 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -37.155 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: 111 Temperature: 1.000000 Total energy: -453.659455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.659455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.105167 (E_RNA) where: Base-Base interactions energy: -315.153 where: short stacking energy: -127.095 Base-Backbone interact. energy: 0.929 local terms energy: -139.880829 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -34.221 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -397.087948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.087948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.407544 (E_RNA) where: Base-Base interactions energy: -266.642 where: short stacking energy: -113.128 Base-Backbone interact. energy: -0.190 local terms energy: -130.574853 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -32.021 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -376.559064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.559064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.130744 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.829 local terms energy: -123.133045 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -35.054 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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -369.857944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.857944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.993188 (E_RNA) where: Base-Base interactions energy: -246.917 where: short stacking energy: -107.791 Base-Backbone interact. energy: -0.017 local terms energy: -123.058804 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -33.045 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -373.759469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.759469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.403010 (E_RNA) where: Base-Base interactions energy: -246.299 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.025 local terms energy: -128.078720 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -33.536 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -338.808057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.808057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.478954 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -96.270 Base-Backbone interact. energy: 1.365 local terms energy: -116.688128 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -340.586235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.586235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.770379 (E_RNA) where: Base-Base interactions energy: -253.187 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.351 local terms energy: -87.232479 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -19.814 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: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -345.718408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.718408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.360990 (E_RNA) where: Base-Base interactions energy: -236.018 where: short stacking energy: -103.374 Base-Backbone interact. energy: -1.133 local terms energy: -109.210694 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -27.523 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -460.091271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.091271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.138112 (E_RNA) where: Base-Base interactions energy: -324.806 where: short stacking energy: -134.255 Base-Backbone interact. energy: -0.583 local terms energy: -134.748835 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -452.434101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.434101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.451731 (E_RNA) where: Base-Base interactions energy: -324.901 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.198 local terms energy: -127.352355 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -451.838705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.838705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.111646 (E_RNA) where: Base-Base interactions energy: -307.183 where: short stacking energy: -126.149 Base-Backbone interact. energy: -0.866 local terms energy: -144.062154 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -39.944 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: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -424.711388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.711388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.010736 (E_RNA) where: Base-Base interactions energy: -291.435 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.051 local terms energy: -133.525454 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -36.374 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: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -386.074505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.074505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.154020 (E_RNA) where: Base-Base interactions energy: -265.479 where: short stacking energy: -106.492 Base-Backbone interact. energy: -0.136 local terms energy: -120.538803 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -382.247722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.247722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.318180 (E_RNA) where: Base-Base interactions energy: -258.419 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.001 local terms energy: -123.898119 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -29.851 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: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -360.576021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.576021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.804332 (E_RNA) where: Base-Base interactions energy: -251.976 where: short stacking energy: -106.425 Base-Backbone interact. energy: -0.241 local terms energy: -108.587057 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -25.017 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -356.475611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.475611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.862939 (E_RNA) where: Base-Base interactions energy: -241.015 where: short stacking energy: -110.491 Base-Backbone interact. energy: 0.112 local terms energy: -115.960644 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -34.984 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: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -345.662413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.662413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.782697 (E_RNA) where: Base-Base interactions energy: -243.078 where: short stacking energy: -103.525 Base-Backbone interact. energy: -0.404 local terms energy: -102.300687 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -19.223 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: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -322.809481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.809481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.006409 (E_RNA) where: Base-Base interactions energy: -210.147 where: short stacking energy: -86.615 Base-Backbone interact. energy: 0.512 local terms energy: -113.371733 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -23.455 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: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -455.270374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.270374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.343600 (E_RNA) where: Base-Base interactions energy: -314.202 where: short stacking energy: -133.998 Base-Backbone interact. energy: 1.316 local terms energy: -142.458145 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.073 (S_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: 113 Temperature: 0.950000 Total energy: -450.166658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.166658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.275369 (E_RNA) where: Base-Base interactions energy: -321.997 where: short stacking energy: -128.355 Base-Backbone interact. energy: 0.447 local terms energy: -128.725553 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -30.420 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -458.242002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.242002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.276239 (E_RNA) where: Base-Base interactions energy: -318.129 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.665 local terms energy: -139.481972 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.034 (S_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: 113 Temperature: 1.050000 Total energy: -399.444682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.444682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.640108 (E_RNA) where: Base-Base interactions energy: -273.794 where: short stacking energy: -122.819 Base-Backbone interact. energy: -1.373 local terms energy: -124.473756 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -32.210 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: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -419.324645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.324645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.507740 (E_RNA) where: Base-Base interactions energy: -291.554 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.100 local terms energy: -127.854132 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -39.105 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -356.161474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.161474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.504070 (E_RNA) where: Base-Base interactions energy: -244.301 where: short stacking energy: -94.969 Base-Backbone interact. energy: -1.055 local terms energy: -111.148179 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -363.946276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.946276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.024594 (E_RNA) where: Base-Base interactions energy: -251.030 where: short stacking energy: -105.442 Base-Backbone interact. energy: -0.255 local terms energy: -112.738887 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -27.603 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -348.673570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.673570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.998624 (E_RNA) where: Base-Base interactions energy: -239.083 where: short stacking energy: -97.633 Base-Backbone interact. energy: -0.336 local terms energy: -109.579694 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -22.505 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: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -336.945990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.945990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.249346 (E_RNA) where: Base-Base interactions energy: -231.725 where: short stacking energy: -84.186 Base-Backbone interact. energy: -1.400 local terms energy: -104.124789 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -22.922 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: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -324.445624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.445624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.576773 (E_RNA) where: Base-Base interactions energy: -229.746 where: short stacking energy: -92.132 Base-Backbone interact. energy: -0.215 local terms energy: -94.615358 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -25.377 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -455.063773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.063773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.091550 (E_RNA) where: Base-Base interactions energy: -328.072 where: short stacking energy: -123.313 Base-Backbone interact. energy: -0.288 local terms energy: -126.731901 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.028 (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: 114 Temperature: 0.950000 Total energy: -446.790543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.790543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.995382 (E_RNA) where: Base-Base interactions energy: -306.684 where: short stacking energy: -127.263 Base-Backbone interact. energy: 1.200 local terms energy: -141.511248 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -442.448448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.448448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.520167 (E_RNA) where: Base-Base interactions energy: -312.377 where: short stacking energy: -130.046 Base-Backbone interact. energy: -1.313 local terms energy: -128.829232 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -38.069 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -402.847585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.847585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.878659 (E_RNA) where: Base-Base interactions energy: -279.682 where: short stacking energy: -118.236 Base-Backbone interact. energy: 0.140 local terms energy: -123.336314 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -389.245369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.245369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.461590 (E_RNA) where: Base-Base interactions energy: -267.214 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.329 local terms energy: -121.918674 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -30.618 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -366.122702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.122702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.381719 (E_RNA) where: Base-Base interactions energy: -242.811 where: short stacking energy: -107.249 Base-Backbone interact. energy: 0.282 local terms energy: -123.852332 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -24.860 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -351.682469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.682469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.828378 (E_RNA) where: Base-Base interactions energy: -236.600 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.271 local terms energy: -114.957319 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -26.845 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: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -363.823329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.823329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.938933 (E_RNA) where: Base-Base interactions energy: -244.107 where: short stacking energy: -100.192 Base-Backbone interact. energy: -0.425 local terms energy: -119.407706 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.116 (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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -337.511364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.511364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.927315 (E_RNA) where: Base-Base interactions energy: -218.628 where: short stacking energy: -94.135 Base-Backbone interact. energy: -0.190 local terms energy: -119.109396 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -25.873 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: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -336.275554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.275554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.699689 (E_RNA) where: Base-Base interactions energy: -228.449 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.128 local terms energy: -108.122533 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -28.022 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -465.371773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.371773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.665291 (E_RNA) where: Base-Base interactions energy: -327.737 where: short stacking energy: -134.857 Base-Backbone interact. energy: -0.352 local terms energy: -137.576572 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -33.796 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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -442.932477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.932477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.176058 (E_RNA) where: Base-Base interactions energy: -303.645 where: short stacking energy: -125.429 Base-Backbone interact. energy: -0.489 local terms energy: -139.042369 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -36.259 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: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -438.664462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.664462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.901576 (E_RNA) where: Base-Base interactions energy: -301.424 where: short stacking energy: -124.043 Base-Backbone interact. energy: -1.055 local terms energy: -136.422023 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -36.310 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: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -403.482204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.482204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.020074 (E_RNA) where: Base-Base interactions energy: -285.711 where: short stacking energy: -120.204 Base-Backbone interact. energy: 0.598 local terms energy: -118.906697 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -30.625 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: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -387.151961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.151961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.296480 (E_RNA) where: Base-Base interactions energy: -267.753 where: short stacking energy: -120.201 Base-Backbone interact. energy: -0.110 local terms energy: -119.433889 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -34.027 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: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -370.043346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.043346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.069985 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -108.374 Base-Backbone interact. energy: -0.059 local terms energy: -124.548442 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -373.544035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.544035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.724671 (E_RNA) where: Base-Base interactions energy: -260.365 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.273 local terms energy: -113.086801 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -29.776 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -361.864491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.864491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.192847 (E_RNA) where: Base-Base interactions energy: -246.290 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.902 local terms energy: -115.000922 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -24.466 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: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -344.092378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.092378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.588145 (E_RNA) where: Base-Base interactions energy: -230.480 where: short stacking energy: -89.030 Base-Backbone interact. energy: -0.838 local terms energy: -113.270506 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -27.224 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -346.155255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.155255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.332827 (E_RNA) where: Base-Base interactions energy: -243.014 where: short stacking energy: -110.040 Base-Backbone interact. energy: 0.552 local terms energy: -103.870599 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -28.397 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: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -451.920184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.920184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.084527 (E_RNA) where: Base-Base interactions energy: -319.514 where: short stacking energy: -124.193 Base-Backbone interact. energy: -0.543 local terms energy: -132.027650 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -30.295 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: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -423.258369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.258369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.457688 (E_RNA) where: Base-Base interactions energy: -289.767 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.958 local terms energy: -132.733427 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -31.237 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -440.544436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.544436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.859750 (E_RNA) where: Base-Base interactions energy: -298.983 where: short stacking energy: -125.335 Base-Backbone interact. energy: -0.115 local terms energy: -141.761823 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -35.309 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: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -388.735502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.735502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.736062 (E_RNA) where: Base-Base interactions energy: -278.080 where: short stacking energy: -120.818 Base-Backbone interact. energy: -0.194 local terms energy: -110.461896 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -372.343079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.343079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.457580 (E_RNA) where: Base-Base interactions energy: -245.946 where: short stacking energy: -100.886 Base-Backbone interact. energy: -0.307 local terms energy: -126.204503 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -375.189703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.189703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.284823 (E_RNA) where: Base-Base interactions energy: -248.824 where: short stacking energy: -108.395 Base-Backbone interact. energy: 1.254 local terms energy: -127.714757 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -30.992 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -376.546420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.546420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.751891 (E_RNA) where: Base-Base interactions energy: -256.096 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.153 local terms energy: -120.503030 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -339.564819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.564819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.988160 (E_RNA) where: Base-Base interactions energy: -216.691 where: short stacking energy: -84.324 Base-Backbone interact. energy: -1.023 local terms energy: -122.274085 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -17.919 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -356.951979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.951979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.040758 (E_RNA) where: Base-Base interactions energy: -228.508 where: short stacking energy: -94.673 Base-Backbone interact. energy: -0.085 local terms energy: -128.447357 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.089 (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: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -349.129166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.129166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.231993 (E_RNA) where: Base-Base interactions energy: -242.558 where: short stacking energy: -102.261 Base-Backbone interact. energy: -0.156 local terms energy: -106.518058 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -27.456 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -455.065958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.065958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.298708 (E_RNA) where: Base-Base interactions energy: -318.945 where: short stacking energy: -123.051 Base-Backbone interact. energy: -0.857 local terms energy: -135.496144 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -437.482463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.482463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.574760 (E_RNA) where: Base-Base interactions energy: -309.782 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.754 local terms energy: -127.039085 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -438.270350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.270350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.362413 (E_RNA) where: Base-Base interactions energy: -305.337 where: short stacking energy: -134.482 Base-Backbone interact. energy: -0.207 local terms energy: -132.818934 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -397.081695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.081695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.495792 (E_RNA) where: Base-Base interactions energy: -267.353 where: short stacking energy: -113.793 Base-Backbone interact. energy: -0.219 local terms energy: -129.923476 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -370.858910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.858910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.892318 (E_RNA) where: Base-Base interactions energy: -251.556 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.858 local terms energy: -118.478108 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -372.762112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.762112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.932385 (E_RNA) where: Base-Base interactions energy: -256.467 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.012 local terms energy: -116.453915 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -27.562 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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -357.902533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.902533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.589093 (E_RNA) where: Base-Base interactions energy: -245.539 where: short stacking energy: -105.004 Base-Backbone interact. energy: 0.241 local terms energy: -113.291328 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -340.510879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.510879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.180461 (E_RNA) where: Base-Base interactions energy: -233.020 where: short stacking energy: -101.298 Base-Backbone interact. energy: -0.320 local terms energy: -107.840944 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -25.333 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: 117 Temperature: 1.300000 Total energy: -341.412991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.412991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.524625 (E_RNA) where: Base-Base interactions energy: -235.441 where: short stacking energy: -102.650 Base-Backbone interact. energy: 0.372 local terms energy: -106.455898 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -28.654 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: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -346.201396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.201396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.369050 (E_RNA) where: Base-Base interactions energy: -233.105 where: short stacking energy: -102.223 Base-Backbone interact. energy: 0.998 local terms energy: -114.262070 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -30.162 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -450.771335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.771335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.874552 (E_RNA) where: Base-Base interactions energy: -329.625 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.944 local terms energy: -120.305924 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -26.885 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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -432.796133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.796133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.901411 (E_RNA) where: Base-Base interactions energy: -295.294 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.901 local terms energy: -136.705655 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -422.219680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.219680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.385034 (E_RNA) where: Base-Base interactions energy: -284.891 where: short stacking energy: -118.881 Base-Backbone interact. energy: -0.053 local terms energy: -137.441351 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -35.672 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: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -409.228752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.228752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.244568 (E_RNA) where: Base-Base interactions energy: -288.946 where: short stacking energy: -126.009 Base-Backbone interact. energy: -0.088 local terms energy: -120.211476 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -389.715919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.715919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.764697 (E_RNA) where: Base-Base interactions energy: -265.070 where: short stacking energy: -122.636 Base-Backbone interact. energy: 0.697 local terms energy: -125.391644 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.049 (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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -374.460499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.562238 (E_RNA) where: Base-Base interactions energy: -252.038 where: short stacking energy: -103.515 Base-Backbone interact. energy: -0.984 local terms energy: -121.540766 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -26.722 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: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -373.306414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.306414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.646123 (E_RNA) where: Base-Base interactions energy: -257.844 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.090 local terms energy: -115.712038 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -351.111184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.111184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.316362 (E_RNA) where: Base-Base interactions energy: -247.144 where: short stacking energy: -106.872 Base-Backbone interact. energy: -1.111 local terms energy: -103.060873 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -349.232963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.232963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.425217 (E_RNA) where: Base-Base interactions energy: -238.225 where: short stacking energy: -99.069 Base-Backbone interact. energy: -0.242 local terms energy: -110.958300 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -24.441 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: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -328.811078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.811078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.424599 (E_RNA) where: Base-Base interactions energy: -221.808 where: short stacking energy: -88.766 Base-Backbone interact. energy: 0.304 local terms energy: -107.920689 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -23.527 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -471.070484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.070484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.280406 (E_RNA) where: Base-Base interactions energy: -334.881 where: short stacking energy: -127.555 Base-Backbone interact. energy: -0.701 local terms energy: -135.698343 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -30.834 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: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -439.279938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.279938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.382961 (E_RNA) where: Base-Base interactions energy: -303.636 where: short stacking energy: -127.045 Base-Backbone interact. energy: -1.622 local terms energy: -134.124578 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -36.598 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: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -444.795304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.795304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.928982 (E_RNA) where: Base-Base interactions energy: -299.173 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.762 local terms energy: -144.993696 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -34.658 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: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -394.528343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.528343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.903252 (E_RNA) where: Base-Base interactions energy: -262.751 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.120 local terms energy: -132.032628 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -35.060 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -406.277426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.277426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.528053 (E_RNA) where: Base-Base interactions energy: -272.499 where: short stacking energy: -103.168 Base-Backbone interact. energy: -1.064 local terms energy: -132.965125 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -29.648 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -379.335643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.335643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.409815 (E_RNA) where: Base-Base interactions energy: -253.814 where: short stacking energy: -109.851 Base-Backbone interact. energy: -0.364 local terms energy: -125.231707 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -361.137146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.137146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.325185 (E_RNA) where: Base-Base interactions energy: -249.149 where: short stacking energy: -110.583 Base-Backbone interact. energy: -0.949 local terms energy: -111.227745 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -25.541 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: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -361.715701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.715701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.782108 (E_RNA) where: Base-Base interactions energy: -243.200 where: short stacking energy: -100.286 Base-Backbone interact. energy: -0.178 local terms energy: -118.403735 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -340.887146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.887146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.956989 (E_RNA) where: Base-Base interactions energy: -245.123 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.678 local terms energy: -95.156134 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -20.754 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: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -342.811164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.811164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.100747 (E_RNA) where: Base-Base interactions energy: -222.656 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.166 local terms energy: -120.278209 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -25.809 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: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -471.317315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.317315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.396449 (E_RNA) where: Base-Base interactions energy: -334.574 where: short stacking energy: -122.507 Base-Backbone interact. energy: 0.482 local terms energy: -137.304930 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -436.148008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.148008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.320677 (E_RNA) where: Base-Base interactions energy: -300.052 where: short stacking energy: -116.548 Base-Backbone interact. energy: -0.050 local terms energy: -136.218567 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -36.512 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: 120 Temperature: 1.000000 Total energy: -433.956384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.956384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.096016 (E_RNA) where: Base-Base interactions energy: -303.139 where: short stacking energy: -118.467 Base-Backbone interact. energy: 0.363 local terms energy: -131.319856 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -34.866 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: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -396.197638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.197638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.244158 (E_RNA) where: Base-Base interactions energy: -270.952 where: short stacking energy: -107.308 Base-Backbone interact. energy: -0.600 local terms energy: -124.692379 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.047 (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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -378.049001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.049001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.256097 (E_RNA) where: Base-Base interactions energy: -253.762 where: short stacking energy: -110.532 Base-Backbone interact. energy: -0.143 local terms energy: -124.350525 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -27.690 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: 120 Temperature: 1.150000 Total energy: -361.824346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.824346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.974515 (E_RNA) where: Base-Base interactions energy: -245.003 where: short stacking energy: -107.593 Base-Backbone interact. energy: -0.089 local terms energy: -116.882461 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -29.686 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: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -395.935351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.249191 (E_RNA) where: Base-Base interactions energy: -266.419 where: short stacking energy: -116.192 Base-Backbone interact. energy: -1.189 local terms energy: -128.640926 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -33.204 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: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -348.614581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.614581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.849448 (E_RNA) where: Base-Base interactions energy: -246.934 where: short stacking energy: -95.053 Base-Backbone interact. energy: -1.202 local terms energy: -100.712871 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -23.092 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: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -347.029070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.029070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.273287 (E_RNA) where: Base-Base interactions energy: -224.631 where: short stacking energy: -95.029 Base-Backbone interact. energy: 0.097 local terms energy: -122.739948 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -26.360 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -325.938720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.938720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.065481 (E_RNA) where: Base-Base interactions energy: -224.896 where: short stacking energy: -90.929 Base-Backbone interact. energy: -0.361 local terms energy: -100.808670 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -17.750 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: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -467.531949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.531949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.574371 (E_RNA) where: Base-Base interactions energy: -337.900 where: short stacking energy: -125.596 Base-Backbone interact. energy: -0.205 local terms energy: -129.469888 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -33.333 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: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -432.494139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.494139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.694597 (E_RNA) where: Base-Base interactions energy: -291.546 where: short stacking energy: -125.755 Base-Backbone interact. energy: -1.175 local terms energy: -139.973861 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -36.181 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -442.454660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.454660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.484863 (E_RNA) where: Base-Base interactions energy: -312.198 where: short stacking energy: -128.670 Base-Backbone interact. energy: 1.322 local terms energy: -131.608851 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.030 (S_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: 121 Temperature: 1.050000 Total energy: -376.580214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.580214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.695195 (E_RNA) where: Base-Base interactions energy: -255.870 where: short stacking energy: -108.432 Base-Backbone interact. energy: -0.098 local terms energy: -120.727345 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -392.860069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.860069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.389628 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -116.940 Base-Backbone interact. energy: 1.319 local terms energy: -129.406723 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -32.952 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: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -378.879423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.879423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.888266 (E_RNA) where: Base-Base interactions energy: -250.820 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.817 local terms energy: -127.251308 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.009 (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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -374.324833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.324833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.487076 (E_RNA) where: Base-Base interactions energy: -244.507 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.583 local terms energy: -129.397527 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -28.750 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: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -352.635826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.635826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.816112 (E_RNA) where: Base-Base interactions energy: -231.676 where: short stacking energy: -96.669 Base-Backbone interact. energy: 0.765 local terms energy: -121.905335 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -25.931 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -348.862087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.862087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.992497 (E_RNA) where: Base-Base interactions energy: -229.337 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.548 local terms energy: -119.107779 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -24.134 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -333.651239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.651239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.936735 (E_RNA) where: Base-Base interactions energy: -234.907 where: short stacking energy: -92.953 Base-Backbone interact. energy: -0.433 local terms energy: -98.596886 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -19.884 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: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -465.339822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.339822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.436538 (E_RNA) where: Base-Base interactions energy: -325.835 where: short stacking energy: -127.354 Base-Backbone interact. energy: -0.904 local terms energy: -138.698114 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -450.583138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.583138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.066822 (E_RNA) where: Base-Base interactions energy: -317.615 where: short stacking energy: -136.781 Base-Backbone interact. energy: 0.983 local terms energy: -134.434624 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -444.132252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.132252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.398306 (E_RNA) where: Base-Base interactions energy: -303.833 where: short stacking energy: -119.611 Base-Backbone interact. energy: -1.119 local terms energy: -139.446138 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -378.411129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.411129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.929573 (E_RNA) where: Base-Base interactions energy: -253.876 where: short stacking energy: -109.971 Base-Backbone interact. energy: 0.523 local terms energy: -125.577127 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -30.110 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: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -379.963582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.963582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.390560 (E_RNA) where: Base-Base interactions energy: -261.689 where: short stacking energy: -110.674 Base-Backbone interact. energy: 1.422 local terms energy: -120.124049 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -27.278 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: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -378.379887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.379887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.501418 (E_RNA) where: Base-Base interactions energy: -250.281 where: short stacking energy: -112.631 Base-Backbone interact. energy: 2.179 local terms energy: -130.398553 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -28.711 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -370.591638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.591638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.823656 (E_RNA) where: Base-Base interactions energy: -254.725 where: short stacking energy: -109.518 Base-Backbone interact. energy: 0.883 local terms energy: -116.981390 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -30.023 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: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -355.306427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.306427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.640543 (E_RNA) where: Base-Base interactions energy: -230.656 where: short stacking energy: -102.649 Base-Backbone interact. energy: -0.628 local terms energy: -124.356473 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -31.890 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -338.790921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.790921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.898374 (E_RNA) where: Base-Base interactions energy: -225.491 where: short stacking energy: -100.224 Base-Backbone interact. energy: -1.518 local terms energy: -111.888862 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -23.801 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -332.092453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.092453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.154717 (E_RNA) where: Base-Base interactions energy: -221.908 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.393 local terms energy: -109.853042 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -24.599 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -461.100254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.100254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.775280 (E_RNA) where: Base-Base interactions energy: -332.788 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.762 local terms energy: -129.225373 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -453.024566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.024566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.290041 (E_RNA) where: Base-Base interactions energy: -309.275 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.650 local terms energy: -143.365534 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -40.790 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: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -441.327380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.327380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.487384 (E_RNA) where: Base-Base interactions energy: -299.729 where: short stacking energy: -127.215 Base-Backbone interact. energy: -0.238 local terms energy: -141.519860 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -39.688 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -419.936972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.936972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.004983 (E_RNA) where: Base-Base interactions energy: -291.677 where: short stacking energy: -122.422 Base-Backbone interact. energy: -1.146 local terms energy: -127.181956 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -390.796968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.796968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.843285 (E_RNA) where: Base-Base interactions energy: -262.751 where: short stacking energy: -116.190 Base-Backbone interact. energy: -0.599 local terms energy: -127.493160 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.046 (S_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: 123 Temperature: 1.150000 Total energy: -365.476162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.476162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.588199 (E_RNA) where: Base-Base interactions energy: -243.503 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.634 local terms energy: -121.451705 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -34.646 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -367.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.932662 (E_RNA) where: Base-Base interactions energy: -247.484 where: short stacking energy: -104.262 Base-Backbone interact. energy: -0.333 local terms energy: -120.116261 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -31.378 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: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -375.786171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.786171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.070283 (E_RNA) where: Base-Base interactions energy: -239.844 where: short stacking energy: -102.010 Base-Backbone interact. energy: -0.739 local terms energy: -135.486834 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -28.565 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -338.635887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.635887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.746659 (E_RNA) where: Base-Base interactions energy: -236.124 where: short stacking energy: -93.625 Base-Backbone interact. energy: -0.391 local terms energy: -102.232478 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -21.682 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -337.518233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.518233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.082434 (E_RNA) where: Base-Base interactions energy: -229.294 where: short stacking energy: -97.031 Base-Backbone interact. energy: 0.591 local terms energy: -109.378911 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -463.103278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.103278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.174537 (E_RNA) where: Base-Base interactions energy: -320.958 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.541 local terms energy: -141.675797 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -457.577937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.976537 (E_RNA) where: Base-Base interactions energy: -323.380 where: short stacking energy: -121.210 Base-Backbone interact. energy: -0.960 local terms energy: -134.636307 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -31.424 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: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -445.245142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.245142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.302482 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -115.549 Base-Backbone interact. energy: -0.455 local terms energy: -144.901777 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -35.560 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -416.123707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.123707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.335017 (E_RNA) where: Base-Base interactions energy: -298.422 where: short stacking energy: -116.474 Base-Backbone interact. energy: -0.223 local terms energy: -117.689584 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -34.773 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -389.544336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.544336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.736446 (E_RNA) where: Base-Base interactions energy: -255.403 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.505 local terms energy: -133.829108 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -31.117 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -380.949550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.949550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.035627 (E_RNA) where: Base-Base interactions energy: -250.412 where: short stacking energy: -109.359 Base-Backbone interact. energy: -0.065 local terms energy: -130.557801 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.086 (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: 124 Temperature: 1.200000 Total energy: -364.997422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.997422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.007596 (E_RNA) where: Base-Base interactions energy: -240.978 where: short stacking energy: -97.570 Base-Backbone interact. energy: -0.241 local terms energy: -123.787908 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -339.993752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.993752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.372522 (E_RNA) where: Base-Base interactions energy: -228.184 where: short stacking energy: -88.361 Base-Backbone interact. energy: -0.486 local terms energy: -111.702450 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -23.400 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -349.227907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.227907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.463092 (E_RNA) where: Base-Base interactions energy: -235.064 where: short stacking energy: -106.026 Base-Backbone interact. energy: -0.982 local terms energy: -113.416979 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -29.015 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -345.293674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.293674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.386795 (E_RNA) where: Base-Base interactions energy: -246.734 where: short stacking energy: -95.468 Base-Backbone interact. energy: -1.164 local terms energy: -97.489391 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -25.319 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: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -464.368449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.368449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.441537 (E_RNA) where: Base-Base interactions energy: -317.428 where: short stacking energy: -133.717 Base-Backbone interact. energy: -0.430 local terms energy: -146.583010 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.073 (S_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: 125 Temperature: 0.950000 Total energy: -455.966262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.966262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.653395 (E_RNA) where: Base-Base interactions energy: -326.931 where: short stacking energy: -127.892 Base-Backbone interact. energy: -1.142 local terms energy: -128.580012 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -30.798 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: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -438.101600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.101600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.189544 (E_RNA) where: Base-Base interactions energy: -303.036 where: short stacking energy: -131.779 Base-Backbone interact. energy: -0.085 local terms energy: -135.068295 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -407.241096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.241096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.525237 (E_RNA) where: Base-Base interactions energy: -270.649 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.286 local terms energy: -136.589427 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -34.523 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -388.144737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.144737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.183354 (E_RNA) where: Base-Base interactions energy: -269.797 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.475 local terms energy: -117.911681 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.039 (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: 125 Temperature: 1.150000 Total energy: -365.537081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.537081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.347321 (E_RNA) where: Base-Base interactions energy: -246.612 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.083 local terms energy: -119.652105 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -30.780 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -346.545511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.545511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.791730 (E_RNA) where: Base-Base interactions energy: -229.681 where: short stacking energy: -92.086 Base-Backbone interact. energy: -1.535 local terms energy: -115.575704 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -22.573 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -354.727213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.727213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.031952 (E_RNA) where: Base-Base interactions energy: -228.369 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.342 local terms energy: -126.321708 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -28.459 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: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -356.930204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.930204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.054865 (E_RNA) where: Base-Base interactions energy: -243.346 where: short stacking energy: -99.924 Base-Backbone interact. energy: -0.092 local terms energy: -113.617514 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -23.234 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -340.541856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.541856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.791425 (E_RNA) where: Base-Base interactions energy: -230.870 where: short stacking energy: -93.526 Base-Backbone interact. energy: -0.369 local terms energy: -109.552439 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -20.876 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: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -460.563361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.563361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.925849 (E_RNA) where: Base-Base interactions energy: -314.602 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.449 local terms energy: -145.875372 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -36.431 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: 126 Temperature: 0.950000 Total energy: -455.152044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.152044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.588933 (E_RNA) where: Base-Base interactions energy: -325.190 where: short stacking energy: -126.787 Base-Backbone interact. energy: -0.482 local terms energy: -130.917683 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -411.003561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.003561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.050286 (E_RNA) where: Base-Base interactions energy: -281.299 where: short stacking energy: -115.849 Base-Backbone interact. energy: -0.538 local terms energy: -129.213850 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -417.271771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.271771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.471080 (E_RNA) where: Base-Base interactions energy: -285.286 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.253 local terms energy: -131.931581 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -35.064 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -375.477145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.477145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.753517 (E_RNA) where: Base-Base interactions energy: -248.114 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.307 local terms energy: -127.333243 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -28.025 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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -363.048803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.048803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.474279 (E_RNA) where: Base-Base interactions energy: -237.289 where: short stacking energy: -98.144 Base-Backbone interact. energy: -1.032 local terms energy: -125.153755 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -24.946 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -356.075170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.075170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.331362 (E_RNA) where: Base-Base interactions energy: -246.150 where: short stacking energy: -110.491 Base-Backbone interact. energy: -0.453 local terms energy: -109.727578 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -22.663 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -348.150297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.150297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.205815 (E_RNA) where: Base-Base interactions energy: -246.569 where: short stacking energy: -96.158 Base-Backbone interact. energy: -1.073 local terms energy: -100.563274 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -23.237 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: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -342.091187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.091187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.491242 (E_RNA) where: Base-Base interactions energy: -222.406 where: short stacking energy: -85.803 Base-Backbone interact. energy: -0.084 local terms energy: -120.000613 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -25.915 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: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -321.590436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.590436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.576399 (E_RNA) where: Base-Base interactions energy: -205.558 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.313 local terms energy: -116.705796 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -465.833554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.833554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.998106 (E_RNA) where: Base-Base interactions energy: -326.448 where: short stacking energy: -131.518 Base-Backbone interact. energy: -0.398 local terms energy: -139.151183 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -40.602 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: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -454.735005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.735005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.230751 (E_RNA) where: Base-Base interactions energy: -323.611 where: short stacking energy: -123.923 Base-Backbone interact. energy: -1.695 local terms energy: -130.925453 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -418.656860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.656860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.773777 (E_RNA) where: Base-Base interactions energy: -289.923 where: short stacking energy: -127.316 Base-Backbone interact. energy: -0.574 local terms energy: -128.276662 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -401.905000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.905000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.971185 (E_RNA) where: Base-Base interactions energy: -274.074 where: short stacking energy: -114.016 Base-Backbone interact. energy: -0.709 local terms energy: -127.187472 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.066 (S_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: 127 Temperature: 1.100000 Total energy: -377.723486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.723486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.997550 (E_RNA) where: Base-Base interactions energy: -254.961 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.517 local terms energy: -122.519970 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -29.440 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: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -365.205172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.205172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.293225 (E_RNA) where: Base-Base interactions energy: -257.328 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.103 local terms energy: -107.862157 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -369.684811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.684811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.096428 (E_RNA) where: Base-Base interactions energy: -243.814 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.303 local terms energy: -125.979265 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -30.106 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -352.236757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.236757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.776824 (E_RNA) where: Base-Base interactions energy: -249.280 where: short stacking energy: -105.079 Base-Backbone interact. energy: -0.008 local terms energy: -103.488598 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -24.763 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: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -345.093736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.093736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.810065 (E_RNA) where: Base-Base interactions energy: -228.541 where: short stacking energy: -99.200 Base-Backbone interact. energy: -0.530 local terms energy: -116.739154 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -327.598143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.598143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.032324 (E_RNA) where: Base-Base interactions energy: -212.820 where: short stacking energy: -84.965 Base-Backbone interact. energy: -0.545 local terms energy: -114.668065 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -22.507 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: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -476.428192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.428192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.620170 (E_RNA) where: Base-Base interactions energy: -328.980 where: short stacking energy: -140.467 Base-Backbone interact. energy: -1.052 local terms energy: -146.587729 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -39.367 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: 128 Temperature: 0.950000 Total energy: -458.032690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.032690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.346073 (E_RNA) where: Base-Base interactions energy: -325.266 where: short stacking energy: -126.958 Base-Backbone interact. energy: -1.555 local terms energy: -132.525179 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -32.102 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -400.290591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.290591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.514928 (E_RNA) where: Base-Base interactions energy: -265.746 where: short stacking energy: -123.169 Base-Backbone interact. energy: -0.060 local terms energy: -134.709706 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -34.956 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -388.132758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.132758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.154445 (E_RNA) where: Base-Base interactions energy: -259.905 where: short stacking energy: -104.751 Base-Backbone interact. energy: -0.064 local terms energy: -128.185670 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -399.379566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.379566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.921966 (E_RNA) where: Base-Base interactions energy: -279.233 where: short stacking energy: -118.377 Base-Backbone interact. energy: -0.245 local terms energy: -120.444700 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -27.142 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: 128 Temperature: 1.150000 Total energy: -368.708780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.708780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.006478 (E_RNA) where: Base-Base interactions energy: -246.401 where: short stacking energy: -112.605 Base-Backbone interact. energy: -1.265 local terms energy: -121.340377 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -25.580 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -372.197554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.197554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.297104 (E_RNA) where: Base-Base interactions energy: -254.217 where: short stacking energy: -111.787 Base-Backbone interact. energy: 1.237 local terms energy: -119.316666 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -359.700168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.700168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.976103 (E_RNA) where: Base-Base interactions energy: -254.361 where: short stacking energy: -102.830 Base-Backbone interact. energy: -0.881 local terms energy: -104.733840 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -21.195 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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -353.281465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.281465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.525350 (E_RNA) where: Base-Base interactions energy: -246.822 where: short stacking energy: -103.519 Base-Backbone interact. energy: 0.044 local terms energy: -106.746624 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -24.212 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: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -326.417410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.417410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.725678 (E_RNA) where: Base-Base interactions energy: -219.632 where: short stacking energy: -81.718 Base-Backbone interact. energy: -0.902 local terms energy: -106.191989 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -472.868637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.868637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.044004 (E_RNA) where: Base-Base interactions energy: -326.074 where: short stacking energy: -130.452 Base-Backbone interact. energy: -0.178 local terms energy: -146.791765 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -36.170 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: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -457.154012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.154012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.471828 (E_RNA) where: Base-Base interactions energy: -329.017 where: short stacking energy: -130.409 Base-Backbone interact. energy: 0.271 local terms energy: -129.725726 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -30.536 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: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -407.171621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.171621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.301617 (E_RNA) where: Base-Base interactions energy: -273.744 where: short stacking energy: -122.790 Base-Backbone interact. energy: -0.729 local terms energy: -132.828827 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -35.209 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: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -397.772266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.772266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.917589 (E_RNA) where: Base-Base interactions energy: -276.500 where: short stacking energy: -114.976 Base-Backbone interact. energy: -0.539 local terms energy: -120.878105 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -30.643 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: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -386.872760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.872760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.995590 (E_RNA) where: Base-Base interactions energy: -262.987 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.921 local terms energy: -123.087047 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -361.276852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.276852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.433344 (E_RNA) where: Base-Base interactions energy: -244.126 where: short stacking energy: -96.535 Base-Backbone interact. energy: -1.310 local terms energy: -115.997886 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -21.538 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: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -359.481989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.481989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.617625 (E_RNA) where: Base-Base interactions energy: -240.701 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.651 local terms energy: -118.265808 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -25.240 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -353.424995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.424995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.825060 (E_RNA) where: Base-Base interactions energy: -237.426 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.019 local terms energy: -116.380257 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -24.259 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -336.283039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.283039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.752250 (E_RNA) where: Base-Base interactions energy: -238.126 where: short stacking energy: -108.202 Base-Backbone interact. energy: -0.085 local terms energy: -98.540642 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -24.767 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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -310.937181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.937181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.891222 (E_RNA) where: Base-Base interactions energy: -206.592 where: short stacking energy: -85.096 Base-Backbone interact. energy: -1.730 local terms energy: -105.568839 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -463.023968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.023968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.972896 (E_RNA) where: Base-Base interactions energy: -327.608 where: short stacking energy: -133.023 Base-Backbone interact. energy: -0.498 local terms energy: -135.866653 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -452.948644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.948644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.239839 (E_RNA) where: Base-Base interactions energy: -318.891 where: short stacking energy: -127.402 Base-Backbone interact. energy: -0.172 local terms energy: -134.176214 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -39.393 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -389.053170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.053170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.197443 (E_RNA) where: Base-Base interactions energy: -266.040 where: short stacking energy: -108.227 Base-Backbone interact. energy: -0.156 local terms energy: -123.000531 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -31.843 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: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -404.086596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.086596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.190807 (E_RNA) where: Base-Base interactions energy: -280.097 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.104 local terms energy: -123.989762 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -29.838 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -365.905009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.905009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.951683 (E_RNA) where: Base-Base interactions energy: -247.023 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.467 local terms energy: -118.461748 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -372.341065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.341065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.495071 (E_RNA) where: Base-Base interactions energy: -267.805 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.097 local terms energy: -104.593474 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -28.411 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -383.271713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.271713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.524464 (E_RNA) where: Base-Base interactions energy: -267.975 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.013 local terms energy: -115.536568 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -28.425 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -361.410791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.410791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.680959 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -100.048 Base-Backbone interact. energy: -0.345 local terms energy: -125.192511 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -27.586 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: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -350.938873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.938873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.114712 (E_RNA) where: Base-Base interactions energy: -245.422 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.761 local terms energy: -104.931973 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -348.198341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.198341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.371651 (E_RNA) where: Base-Base interactions energy: -235.011 where: short stacking energy: -106.730 Base-Backbone interact. energy: 1.579 local terms energy: -115.939383 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -462.319956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.319956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.869549 (E_RNA) where: Base-Base interactions energy: -332.966 where: short stacking energy: -125.545 Base-Backbone interact. energy: -0.604 local terms energy: -130.299991 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -451.573048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.573048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.624434 (E_RNA) where: Base-Base interactions energy: -308.829 where: short stacking energy: -127.260 Base-Backbone interact. energy: -0.237 local terms energy: -142.559060 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -35.439 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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -393.389842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.389842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.405404 (E_RNA) where: Base-Base interactions energy: -275.565 where: short stacking energy: -111.806 Base-Backbone interact. energy: 0.359 local terms energy: -118.199412 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -399.711546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.711546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.990815 (E_RNA) where: Base-Base interactions energy: -272.760 where: short stacking energy: -111.550 Base-Backbone interact. energy: 0.315 local terms energy: -127.545332 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -24.959 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -385.475722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.737224 (E_RNA) where: Base-Base interactions energy: -254.325 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.057 local terms energy: -131.355186 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -28.699 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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -385.805758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.805758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.491568 (E_RNA) where: Base-Base interactions energy: -260.641 where: short stacking energy: -116.313 Base-Backbone interact. energy: -0.704 local terms energy: -125.147436 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -31.615 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: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -361.226387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.226387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.758821 (E_RNA) where: Base-Base interactions energy: -249.108 where: short stacking energy: -109.254 Base-Backbone interact. energy: -1.008 local terms energy: -111.643188 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -353.748497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.748497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.776041 (E_RNA) where: Base-Base interactions energy: -241.203 where: short stacking energy: -102.294 Base-Backbone interact. energy: -0.354 local terms energy: -112.219584 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -350.164684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.164684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.795463 (E_RNA) where: Base-Base interactions energy: -229.085 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.147 local terms energy: -121.563239 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -26.213 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -317.721154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.721154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.356682 (E_RNA) where: Base-Base interactions energy: -211.087 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.397 local terms energy: -106.873203 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -459.269400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.269400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.399413 (E_RNA) where: Base-Base interactions energy: -316.901 where: short stacking energy: -135.550 Base-Backbone interact. energy: -0.033 local terms energy: -142.465323 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -37.434 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -455.825390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.825390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.283166 (E_RNA) where: Base-Base interactions energy: -324.931 where: short stacking energy: -124.627 Base-Backbone interact. energy: -0.341 local terms energy: -132.011301 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -34.741 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -417.149488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.149488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.315703 (E_RNA) where: Base-Base interactions energy: -287.384 where: short stacking energy: -116.330 Base-Backbone interact. energy: 0.820 local terms energy: -130.752298 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -32.302 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -386.500089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.500089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.974259 (E_RNA) where: Base-Base interactions energy: -262.745 where: short stacking energy: -116.446 Base-Backbone interact. energy: 1.002 local terms energy: -125.231023 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -396.081616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.081616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.235894 (E_RNA) where: Base-Base interactions energy: -270.211 where: short stacking energy: -110.287 Base-Backbone interact. energy: -0.085 local terms energy: -125.939504 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -32.302 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -369.068856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.068856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.313012 (E_RNA) where: Base-Base interactions energy: -249.328 where: short stacking energy: -107.663 Base-Backbone interact. energy: 0.094 local terms energy: -120.078206 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -26.707 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: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -356.258805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.258805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.268402 (E_RNA) where: Base-Base interactions energy: -243.769 where: short stacking energy: -105.676 Base-Backbone interact. energy: -0.152 local terms energy: -112.347261 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -354.591112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.591112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.848916 (E_RNA) where: Base-Base interactions energy: -236.195 where: short stacking energy: -98.120 Base-Backbone interact. energy: -0.200 local terms energy: -118.453630 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -19.793 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: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -342.678119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.678119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.038472 (E_RNA) where: Base-Base interactions energy: -218.365 where: short stacking energy: -86.931 Base-Backbone interact. energy: -1.629 local terms energy: -123.045089 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -21.642 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: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -338.718457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.718457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.198224 (E_RNA) where: Base-Base interactions energy: -222.964 where: short stacking energy: -99.512 Base-Backbone interact. energy: -0.309 local terms energy: -115.925782 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -24.856 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: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -456.505983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.505983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.698182 (E_RNA) where: Base-Base interactions energy: -310.608 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.445 local terms energy: -145.644503 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -41.360 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: 133 Temperature: 0.950000 Total energy: -454.567579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.567579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.153877 (E_RNA) where: Base-Base interactions energy: -320.668 where: short stacking energy: -130.917 Base-Backbone interact. energy: 0.162 local terms energy: -135.647542 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -455.802218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.802218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.944703 (E_RNA) where: Base-Base interactions energy: -322.106 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.427 local terms energy: -133.411619 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -33.477 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: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -391.591048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.591048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.592891 (E_RNA) where: Base-Base interactions energy: -259.515 where: short stacking energy: -116.509 Base-Backbone interact. energy: -0.258 local terms energy: -131.819863 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -409.882863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.882863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.011016 (E_RNA) where: Base-Base interactions energy: -283.822 where: short stacking energy: -128.994 Base-Backbone interact. energy: -1.190 local terms energy: -124.999088 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -30.024 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: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -368.362209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.362209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.537541 (E_RNA) where: Base-Base interactions energy: -248.304 where: short stacking energy: -107.408 Base-Backbone interact. energy: 0.621 local terms energy: -120.854198 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -27.007 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: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -372.742570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.742570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.270286 (E_RNA) where: Base-Base interactions energy: -253.101 where: short stacking energy: -111.339 Base-Backbone interact. energy: 1.418 local terms energy: -121.587377 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -31.221 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: 133 Temperature: 1.250000 Total energy: -359.030407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.030407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.359208 (E_RNA) where: Base-Base interactions energy: -250.357 where: short stacking energy: -113.380 Base-Backbone interact. energy: -0.105 local terms energy: -108.896921 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -29.638 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: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -351.024965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.024965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.302311 (E_RNA) where: Base-Base interactions energy: -246.694 where: short stacking energy: -111.400 Base-Backbone interact. energy: 1.565 local terms energy: -106.173451 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -22.252 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -344.365213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.365213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.560803 (E_RNA) where: Base-Base interactions energy: -227.768 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.267 local terms energy: -116.525658 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -21.113 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: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -463.133688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.133688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.338602 (E_RNA) where: Base-Base interactions energy: -320.528 where: short stacking energy: -121.804 Base-Backbone interact. energy: -0.438 local terms energy: -142.372849 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -449.965875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.965875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.994509 (E_RNA) where: Base-Base interactions energy: -309.526 where: short stacking energy: -125.646 Base-Backbone interact. energy: 1.189 local terms energy: -141.657656 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -428.664292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.664292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.945453 (E_RNA) where: Base-Base interactions energy: -304.223 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.117 local terms energy: -124.605477 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -31.776 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: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -393.984464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.984464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.338582 (E_RNA) where: Base-Base interactions energy: -268.076 where: short stacking energy: -111.760 Base-Backbone interact. energy: -0.052 local terms energy: -126.210711 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -32.934 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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -363.578519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.578519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.886644 (E_RNA) where: Base-Base interactions energy: -244.586 where: short stacking energy: -100.231 Base-Backbone interact. energy: -0.786 local terms energy: -118.514662 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -380.780899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.780899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.878585 (E_RNA) where: Base-Base interactions energy: -259.115 where: short stacking energy: -112.115 Base-Backbone interact. energy: -0.800 local terms energy: -120.964283 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -28.064 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: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -358.857814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.857814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.064481 (E_RNA) where: Base-Base interactions energy: -241.702 where: short stacking energy: -99.266 Base-Backbone interact. energy: 0.989 local terms energy: -118.351380 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -28.781 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: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -359.466500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.466500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.583904 (E_RNA) where: Base-Base interactions energy: -248.245 where: short stacking energy: -105.435 Base-Backbone interact. energy: -0.158 local terms energy: -111.180650 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -372.502662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.502662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.760847 (E_RNA) where: Base-Base interactions energy: -253.815 where: short stacking energy: -107.028 Base-Backbone interact. energy: -0.152 local terms energy: -118.793610 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -29.555 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -330.313375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.313375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.681725 (E_RNA) where: Base-Base interactions energy: -224.635 where: short stacking energy: -91.654 Base-Backbone interact. energy: -0.038 local terms energy: -106.009319 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -25.474 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -461.878537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.878537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.467531 (E_RNA) where: Base-Base interactions energy: -324.785 where: short stacking energy: -131.547 Base-Backbone interact. energy: -0.948 local terms energy: -136.734326 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -34.012 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: 135 Temperature: 0.950000 Total energy: -451.293801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.293801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.451596 (E_RNA) where: Base-Base interactions energy: -324.584 where: short stacking energy: -125.579 Base-Backbone interact. energy: -0.162 local terms energy: -126.705587 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -35.132 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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -450.828070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.828070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.057133 (E_RNA) where: Base-Base interactions energy: -310.423 where: short stacking energy: -131.860 Base-Backbone interact. energy: -0.311 local terms energy: -140.322853 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -35.208 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: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -417.380207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.380207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.779907 (E_RNA) where: Base-Base interactions energy: -280.541 where: short stacking energy: -128.809 Base-Backbone interact. energy: 1.407 local terms energy: -138.646017 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -36.117 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: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -387.496984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.496984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.662139 (E_RNA) where: Base-Base interactions energy: -258.587 where: short stacking energy: -118.232 Base-Backbone interact. energy: -0.062 local terms energy: -129.013629 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -34.755 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -363.636177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.636177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.102601 (E_RNA) where: Base-Base interactions energy: -244.117 where: short stacking energy: -108.064 Base-Backbone interact. energy: 0.614 local terms energy: -120.599703 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -28.076 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -363.993858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.993858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.153073 (E_RNA) where: Base-Base interactions energy: -240.573 where: short stacking energy: -106.152 Base-Backbone interact. energy: -0.031 local terms energy: -123.548641 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -34.476 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -347.475166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.475166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.668009 (E_RNA) where: Base-Base interactions energy: -238.727 where: short stacking energy: -96.940 Base-Backbone interact. energy: -0.074 local terms energy: -108.867414 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -20.398 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: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -342.473442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.473442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.106382 (E_RNA) where: Base-Base interactions energy: -237.712 where: short stacking energy: -104.589 Base-Backbone interact. energy: 0.488 local terms energy: -105.881624 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -29.526 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -348.526667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.526667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.780807 (E_RNA) where: Base-Base interactions energy: -225.800 where: short stacking energy: -96.286 Base-Backbone interact. energy: -0.081 local terms energy: -122.899224 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -31.070 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -456.398170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.398170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.537503 (E_RNA) where: Base-Base interactions energy: -328.226 where: short stacking energy: -128.554 Base-Backbone interact. energy: -0.245 local terms energy: -128.065956 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -36.944 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: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -449.600591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.600591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.835451 (E_RNA) where: Base-Base interactions energy: -313.037 where: short stacking energy: -126.187 Base-Backbone interact. energy: -0.962 local terms energy: -135.836316 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -36.589 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -445.044203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.044203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.256305 (E_RNA) where: Base-Base interactions energy: -321.080 where: short stacking energy: -125.471 Base-Backbone interact. energy: -0.204 local terms energy: -123.972622 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -37.038 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: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -418.067770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.067770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.351819 (E_RNA) where: Base-Base interactions energy: -288.622 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.823 local terms energy: -128.906477 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -32.461 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -373.189969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.189969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.429704 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.264 local terms energy: -119.873777 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -371.149385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.149385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.327774 (E_RNA) where: Base-Base interactions energy: -254.212 where: short stacking energy: -109.144 Base-Backbone interact. energy: -0.093 local terms energy: -117.023137 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -24.716 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -362.422231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.422231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.617164 (E_RNA) where: Base-Base interactions energy: -243.186 where: short stacking energy: -105.053 Base-Backbone interact. energy: 1.172 local terms energy: -120.603330 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -26.989 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: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -340.269914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.269914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.623606 (E_RNA) where: Base-Base interactions energy: -227.465 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.794 local terms energy: -112.364383 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -24.246 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -338.479938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.479938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.688847 (E_RNA) where: Base-Base interactions energy: -226.014 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.336 local terms energy: -112.338586 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -337.466996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.466996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.466996 (E_RNA) where: Base-Base interactions energy: -238.829 where: short stacking energy: -98.962 Base-Backbone interact. energy: -0.781 local terms energy: -97.856326 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -466.071882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.071882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.224534 (E_RNA) where: Base-Base interactions energy: -330.076 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.706 local terms energy: -135.443045 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -451.116575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.116575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.421496 (E_RNA) where: Base-Base interactions energy: -309.379 where: short stacking energy: -129.533 Base-Backbone interact. energy: -0.188 local terms energy: -141.854556 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -446.563365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.563365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.590412 (E_RNA) where: Base-Base interactions energy: -304.934 where: short stacking energy: -131.213 Base-Backbone interact. energy: -0.069 local terms energy: -141.587339 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.027 (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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -423.618551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.618551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.721755 (E_RNA) where: Base-Base interactions energy: -291.066 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.901 local terms energy: -131.755156 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -32.237 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: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -376.238739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.238739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.432501 (E_RNA) where: Base-Base interactions energy: -263.321 where: short stacking energy: -118.730 Base-Backbone interact. energy: -0.145 local terms energy: -112.966359 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -28.814 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: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -378.821110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.821110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.862092 (E_RNA) where: Base-Base interactions energy: -254.285 where: short stacking energy: -114.402 Base-Backbone interact. energy: 0.762 local terms energy: -125.340002 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -357.565245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.565245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.693544 (E_RNA) where: Base-Base interactions energy: -247.990 where: short stacking energy: -109.016 Base-Backbone interact. energy: 2.441 local terms energy: -112.144726 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -25.540 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: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -346.291746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.291746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.451380 (E_RNA) where: Base-Base interactions energy: -245.426 where: short stacking energy: -103.116 Base-Backbone interact. energy: -1.350 local terms energy: -99.675666 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -24.584 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -341.490016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.490016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.757319 (E_RNA) where: Base-Base interactions energy: -228.143 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.514 local terms energy: -113.100309 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -24.705 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: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -318.839167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.839167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.888719 (E_RNA) where: Base-Base interactions energy: -224.406 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.609 local terms energy: -93.872990 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -468.484777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.484777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.583525 (E_RNA) where: Base-Base interactions energy: -326.058 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.868 local terms energy: -141.657411 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -451.704095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.057241 (E_RNA) where: Base-Base interactions energy: -310.791 where: short stacking energy: -128.805 Base-Backbone interact. energy: -0.717 local terms energy: -140.548736 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -37.411 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: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -442.436408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.436408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.623678 (E_RNA) where: Base-Base interactions energy: -308.160 where: short stacking energy: -126.822 Base-Backbone interact. energy: 2.760 local terms energy: -137.223820 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -41.701 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -421.689213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.689213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.929109 (E_RNA) where: Base-Base interactions energy: -282.847 where: short stacking energy: -116.114 Base-Backbone interact. energy: 0.128 local terms energy: -139.210408 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -34.843 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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -385.036600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.036600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.182949 (E_RNA) where: Base-Base interactions energy: -256.202 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.679 local terms energy: -128.301337 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -31.642 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -365.012890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.012890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.553397 (E_RNA) where: Base-Base interactions energy: -248.354 where: short stacking energy: -108.353 Base-Backbone interact. energy: -0.286 local terms energy: -116.913212 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -349.234304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.234304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.713831 (E_RNA) where: Base-Base interactions energy: -238.347 where: short stacking energy: -86.917 Base-Backbone interact. energy: -0.772 local terms energy: -111.595208 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -21.290 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: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -344.232815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.232815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.366046 (E_RNA) where: Base-Base interactions energy: -229.693 where: short stacking energy: -103.624 Base-Backbone interact. energy: -0.177 local terms energy: -115.495447 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -340.381714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.381714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.563111 (E_RNA) where: Base-Base interactions energy: -231.686 where: short stacking energy: -93.030 Base-Backbone interact. energy: 3.131 local terms energy: -112.008309 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -26.759 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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -330.181570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.181570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.887015 (E_RNA) where: Base-Base interactions energy: -224.239 where: short stacking energy: -97.126 Base-Backbone interact. energy: 1.687 local terms energy: -108.334941 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -20.600 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -464.974027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.974027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.369275 (E_RNA) where: Base-Base interactions energy: -323.441 where: short stacking energy: -123.026 Base-Backbone interact. energy: 1.438 local terms energy: -143.366251 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -32.329 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -453.521513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.521513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.656082 (E_RNA) where: Base-Base interactions energy: -312.536 where: short stacking energy: -130.041 Base-Backbone interact. energy: -0.978 local terms energy: -140.142308 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -37.275 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -440.626081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.626081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.663641 (E_RNA) where: Base-Base interactions energy: -313.474 where: short stacking energy: -131.686 Base-Backbone interact. energy: -0.601 local terms energy: -126.588823 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -424.718009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.718009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.889057 (E_RNA) where: Base-Base interactions energy: -291.453 where: short stacking energy: -112.615 Base-Backbone interact. energy: -1.297 local terms energy: -133.139173 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -379.905714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.905714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.026172 (E_RNA) where: Base-Base interactions energy: -263.270 where: short stacking energy: -114.225 Base-Backbone interact. energy: -1.158 local terms energy: -115.598008 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -30.514 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -351.203489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.203489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.456048 (E_RNA) where: Base-Base interactions energy: -245.599 where: short stacking energy: -104.449 Base-Backbone interact. energy: -0.874 local terms energy: -104.982071 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -21.266 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -337.488484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.488484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.977440 (E_RNA) where: Base-Base interactions energy: -229.130 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.671 local terms energy: -109.176904 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -357.439469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.439469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.030552 (E_RNA) where: Base-Base interactions energy: -236.102 where: short stacking energy: -107.409 Base-Backbone interact. energy: -0.986 local terms energy: -120.942106 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -27.793 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: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -329.017102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.017102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.091045 (E_RNA) where: Base-Base interactions energy: -228.294 where: short stacking energy: -94.005 Base-Backbone interact. energy: 0.121 local terms energy: -100.917802 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -345.631763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.631763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.365385 (E_RNA) where: Base-Base interactions energy: -247.551 where: short stacking energy: -109.115 Base-Backbone interact. energy: -0.552 local terms energy: -98.262900 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -21.674 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -457.713738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.713738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.111099 (E_RNA) where: Base-Base interactions energy: -318.842 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.771 local terms energy: -139.498467 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -30.123 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: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -451.188387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.188387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.327872 (E_RNA) where: Base-Base interactions energy: -317.229 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.853 local terms energy: -133.245187 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -34.398 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: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -453.945281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.945281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.405670 (E_RNA) where: Base-Base interactions energy: -312.325 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.974 local terms energy: -141.106497 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -38.878 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -445.786105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.786105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.055358 (E_RNA) where: Base-Base interactions energy: -315.432 where: short stacking energy: -116.356 Base-Backbone interact. energy: 0.442 local terms energy: -131.066054 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -31.740 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: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -383.714046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.714046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.919561 (E_RNA) where: Base-Base interactions energy: -255.922 where: short stacking energy: -108.709 Base-Backbone interact. energy: -0.222 local terms energy: -127.775498 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -26.308 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -362.726201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.726201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.176049 (E_RNA) where: Base-Base interactions energy: -244.616 where: short stacking energy: -111.297 Base-Backbone interact. energy: -0.098 local terms energy: -118.462169 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -30.987 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: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -379.520407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.520407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.774238 (E_RNA) where: Base-Base interactions energy: -262.589 where: short stacking energy: -121.054 Base-Backbone interact. energy: -0.599 local terms energy: -116.585637 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -30.861 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -372.279301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.279301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.833981 (E_RNA) where: Base-Base interactions energy: -253.890 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.476 local terms energy: -118.467827 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -32.772 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: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -329.792770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.792770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.846523 (E_RNA) where: Base-Base interactions energy: -234.269 where: short stacking energy: -96.197 Base-Backbone interact. energy: -0.223 local terms energy: -95.353911 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -19.376 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -325.222098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.222098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.302157 (E_RNA) where: Base-Base interactions energy: -223.670 where: short stacking energy: -94.676 Base-Backbone interact. energy: -0.354 local terms energy: -101.277671 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.080 (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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -458.966781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.966781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.145393 (E_RNA) where: Base-Base interactions energy: -322.677 where: short stacking energy: -123.043 Base-Backbone interact. energy: -0.456 local terms energy: -137.012195 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -456.678918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.678918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.167039 (E_RNA) where: Base-Base interactions energy: -318.611 where: short stacking energy: -126.083 Base-Backbone interact. energy: -0.675 local terms energy: -137.880627 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -449.901588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.901588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.188212 (E_RNA) where: Base-Base interactions energy: -320.341 where: short stacking energy: -129.939 Base-Backbone interact. energy: -0.548 local terms energy: -129.299312 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -37.007 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -445.845860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.845860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.958576 (E_RNA) where: Base-Base interactions energy: -305.552 where: short stacking energy: -123.467 Base-Backbone interact. energy: -0.191 local terms energy: -140.215745 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -35.539 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -394.529958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.529958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.622600 (E_RNA) where: Base-Base interactions energy: -267.931 where: short stacking energy: -108.936 Base-Backbone interact. energy: 0.066 local terms energy: -126.757227 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -30.403 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -370.899973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.899973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.174011 (E_RNA) where: Base-Base interactions energy: -246.370 where: short stacking energy: -103.575 Base-Backbone interact. energy: -0.557 local terms energy: -124.247187 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -29.206 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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -349.152198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.152198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.353569 (E_RNA) where: Base-Base interactions energy: -234.066 where: short stacking energy: -98.039 Base-Backbone interact. energy: -2.662 local terms energy: -112.625795 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -25.738 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: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -353.043768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.043768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.688862 (E_RNA) where: Base-Base interactions energy: -238.361 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.066 local terms energy: -115.261150 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -357.608813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.608813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.830262 (E_RNA) where: Base-Base interactions energy: -243.822 where: short stacking energy: -104.577 Base-Backbone interact. energy: -0.114 local terms energy: -113.893862 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -23.157 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -336.443849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.443849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.659441 (E_RNA) where: Base-Base interactions energy: -225.328 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.312 local terms energy: -111.019536 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -20.749 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -454.311244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.311244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.927319 (E_RNA) where: Base-Base interactions energy: -325.074 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.802 local terms energy: -130.051035 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -449.729989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.729989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.804030 (E_RNA) where: Base-Base interactions energy: -314.501 where: short stacking energy: -125.208 Base-Backbone interact. energy: -0.735 local terms energy: -134.567299 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -454.802986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.802986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.044826 (E_RNA) where: Base-Base interactions energy: -313.239 where: short stacking energy: -125.000 Base-Backbone interact. energy: -0.453 local terms energy: -141.352821 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -39.796 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -450.539258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.539258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.676910 (E_RNA) where: Base-Base interactions energy: -326.031 where: short stacking energy: -122.205 Base-Backbone interact. energy: 1.535 local terms energy: -126.180796 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -371.318581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.318581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.450486 (E_RNA) where: Base-Base interactions energy: -245.611 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.205 local terms energy: -125.635156 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -376.691182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.691182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.777808 (E_RNA) where: Base-Base interactions energy: -256.647 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.684 local terms energy: -119.447125 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -367.442458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.442458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.758045 (E_RNA) where: Base-Base interactions energy: -242.524 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.236 local terms energy: -124.998236 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -27.603 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -352.264444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.264444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.539161 (E_RNA) where: Base-Base interactions energy: -240.005 where: short stacking energy: -101.273 Base-Backbone interact. energy: -0.615 local terms energy: -111.919180 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -18.309 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: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -349.678651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.678651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.810585 (E_RNA) where: Base-Base interactions energy: -228.589 where: short stacking energy: -107.507 Base-Backbone interact. energy: -0.352 local terms energy: -120.870072 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -328.370800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.370800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.586113 (E_RNA) where: Base-Base interactions energy: -223.415 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.184 local terms energy: -104.986774 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -23.772 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: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -463.409720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.409720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.479335 (E_RNA) where: Base-Base interactions energy: -331.182 where: short stacking energy: -132.537 Base-Backbone interact. energy: -1.480 local terms energy: -131.816888 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -448.813646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.813646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.073689 (E_RNA) where: Base-Base interactions energy: -306.981 where: short stacking energy: -124.686 Base-Backbone interact. energy: -1.162 local terms energy: -140.930738 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -32.375 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: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -445.085206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.085206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.289303 (E_RNA) where: Base-Base interactions energy: -307.211 where: short stacking energy: -127.825 Base-Backbone interact. energy: -0.129 local terms energy: -137.948965 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -37.903 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: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -439.657659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.657659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.799921 (E_RNA) where: Base-Base interactions energy: -310.054 where: short stacking energy: -120.777 Base-Backbone interact. energy: 0.715 local terms energy: -130.460560 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -32.936 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: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -372.542803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.542803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.731421 (E_RNA) where: Base-Base interactions energy: -244.558 where: short stacking energy: -97.141 Base-Backbone interact. energy: -0.460 local terms energy: -127.713548 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -23.861 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: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -382.200556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.200556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.384792 (E_RNA) where: Base-Base interactions energy: -263.492 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.981 local terms energy: -117.911903 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -26.965 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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -362.666038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.666038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.675499 (E_RNA) where: Base-Base interactions energy: -243.561 where: short stacking energy: -106.094 Base-Backbone interact. energy: -0.370 local terms energy: -118.743893 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -349.741516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.741516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.937473 (E_RNA) where: Base-Base interactions energy: -241.625 where: short stacking energy: -104.202 Base-Backbone interact. energy: -0.338 local terms energy: -107.974958 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -24.719 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: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -337.743209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.743209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.099189 (E_RNA) where: Base-Base interactions energy: -224.026 where: short stacking energy: -84.187 Base-Backbone interact. energy: 0.916 local terms energy: -114.988736 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -25.040 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: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -323.470361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.470361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.937609 (E_RNA) where: Base-Base interactions energy: -213.107 where: short stacking energy: -82.830 Base-Backbone interact. energy: -0.226 local terms energy: -112.604375 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -22.541 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: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -453.774960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.774960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.880748 (E_RNA) where: Base-Base interactions energy: -313.294 where: short stacking energy: -126.210 Base-Backbone interact. energy: -0.476 local terms energy: -140.110908 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -456.969003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.969003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.334760 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.777 local terms energy: -129.897695 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -453.001459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.001459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.061794 (E_RNA) where: Base-Base interactions energy: -321.243 where: short stacking energy: -122.325 Base-Backbone interact. energy: -0.335 local terms energy: -131.483534 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -38.596 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: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -444.344268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.344268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.488296 (E_RNA) where: Base-Base interactions energy: -328.906 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.540 local terms energy: -115.041778 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -36.220 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -378.643887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.643887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.796773 (E_RNA) where: Base-Base interactions energy: -262.193 where: short stacking energy: -115.070 Base-Backbone interact. energy: -1.095 local terms energy: -115.509035 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -375.476345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.476345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.526904 (E_RNA) where: Base-Base interactions energy: -257.896 where: short stacking energy: -110.783 Base-Backbone interact. energy: -0.048 local terms energy: -117.583030 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -25.326 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: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -372.971355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.971355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.988754 (E_RNA) where: Base-Base interactions energy: -260.434 where: short stacking energy: -109.515 Base-Backbone interact. energy: 4.970 local terms energy: -117.524924 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -362.256288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.256288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.549346 (E_RNA) where: Base-Base interactions energy: -245.206 where: short stacking energy: -100.786 Base-Backbone interact. energy: -1.088 local terms energy: -116.255598 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -338.999438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.999438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.230542 (E_RNA) where: Base-Base interactions energy: -231.457 where: short stacking energy: -93.916 Base-Backbone interact. energy: 2.178 local terms energy: -109.952183 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -23.433 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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -336.367087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.367087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.484906 (E_RNA) where: Base-Base interactions energy: -237.184 where: short stacking energy: -94.569 Base-Backbone interact. energy: -0.392 local terms energy: -98.908280 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -459.435854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.435854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.459332 (E_RNA) where: Base-Base interactions energy: -319.366 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.098 local terms energy: -139.995785 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -460.056073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.056073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.165610 (E_RNA) where: Base-Base interactions energy: -318.472 where: short stacking energy: -122.363 Base-Backbone interact. energy: -0.104 local terms energy: -141.589132 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -40.027 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -447.073828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.073828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.768410 (E_RNA) where: Base-Base interactions energy: -316.861 where: short stacking energy: -118.144 Base-Backbone interact. energy: -0.390 local terms energy: -130.517292 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -32.663 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -439.950834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.950834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.115639 (E_RNA) where: Base-Base interactions energy: -299.933 where: short stacking energy: -128.890 Base-Backbone interact. energy: -0.164 local terms energy: -140.019357 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -35.668 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: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -380.260652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.260652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.688507 (E_RNA) where: Base-Base interactions energy: -250.457 where: short stacking energy: -111.280 Base-Backbone interact. energy: 0.012 local terms energy: -130.243319 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -375.880298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.880298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.070824 (E_RNA) where: Base-Base interactions energy: -257.555 where: short stacking energy: -110.568 Base-Backbone interact. energy: -0.029 local terms energy: -118.486826 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -31.003 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: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -363.823561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.823561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.914389 (E_RNA) where: Base-Base interactions energy: -235.018 where: short stacking energy: -98.448 Base-Backbone interact. energy: 0.479 local terms energy: -129.375798 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -28.916 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: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -366.288174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.288174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.338199 (E_RNA) where: Base-Base interactions energy: -250.282 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.196 local terms energy: -115.860827 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -337.354116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.354116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.853029 (E_RNA) where: Base-Base interactions energy: -238.472 where: short stacking energy: -100.689 Base-Backbone interact. energy: 0.626 local terms energy: -100.006516 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -22.385 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -336.759306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.759306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.070581 (E_RNA) where: Base-Base interactions energy: -234.742 where: short stacking energy: -99.910 Base-Backbone interact. energy: -0.126 local terms energy: -102.202504 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -468.139268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.139268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.434858 (E_RNA) where: Base-Base interactions energy: -325.632 where: short stacking energy: -127.538 Base-Backbone interact. energy: 1.160 local terms energy: -143.963137 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -39.429 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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -440.628416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.628416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.752924 (E_RNA) where: Base-Base interactions energy: -300.970 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.636 local terms energy: -139.147593 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -36.483 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: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -455.291079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.291079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.578912 (E_RNA) where: Base-Base interactions energy: -322.906 where: short stacking energy: -134.024 Base-Backbone interact. energy: -0.411 local terms energy: -132.261842 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.977 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -440.238254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.238254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.476286 (E_RNA) where: Base-Base interactions energy: -311.916 where: short stacking energy: -110.249 Base-Backbone interact. energy: -0.956 local terms energy: -128.604474 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -366.876339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.876339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.143879 (E_RNA) where: Base-Base interactions energy: -241.024 where: short stacking energy: -106.368 Base-Backbone interact. energy: -0.604 local terms energy: -125.515957 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -26.451 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -391.595084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.595084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.760919 (E_RNA) where: Base-Base interactions energy: -261.713 where: short stacking energy: -109.693 Base-Backbone interact. energy: -1.606 local terms energy: -128.441354 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -32.936 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: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -361.800226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.800226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.489734 (E_RNA) where: Base-Base interactions energy: -237.106 where: short stacking energy: -94.641 Base-Backbone interact. energy: 0.716 local terms energy: -126.099131 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -27.189 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: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -353.494783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.494783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.631850 (E_RNA) where: Base-Base interactions energy: -240.791 where: short stacking energy: -97.958 Base-Backbone interact. energy: -0.053 local terms energy: -112.788145 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -25.437 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: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -334.446519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.446519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.683701 (E_RNA) where: Base-Base interactions energy: -230.890 where: short stacking energy: -91.797 Base-Backbone interact. energy: -0.036 local terms energy: -103.757549 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -20.148 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: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -336.567381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.567381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.981449 (E_RNA) where: Base-Base interactions energy: -221.728 where: short stacking energy: -85.212 Base-Backbone interact. energy: -0.160 local terms energy: -115.092825 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -20.145 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: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -477.443598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.443598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.581578 (E_RNA) where: Base-Base interactions energy: -329.878 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.133 local terms energy: -147.570580 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -459.652987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.652987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.704126 (E_RNA) where: Base-Base interactions energy: -317.167 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.308 local terms energy: -142.228700 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -36.270 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: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -430.138901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.138901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.206237 (E_RNA) where: Base-Base interactions energy: -306.338 where: short stacking energy: -115.783 Base-Backbone interact. energy: -0.645 local terms energy: -123.223759 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -458.627986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.627986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.819799 (E_RNA) where: Base-Base interactions energy: -317.045 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.117 local terms energy: -141.658187 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -31.100 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -368.454795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.454795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.542951 (E_RNA) where: Base-Base interactions energy: -242.930 where: short stacking energy: -98.499 Base-Backbone interact. energy: 0.542 local terms energy: -126.155375 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.088 (S_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: 147 Temperature: 1.150000 Total energy: -387.087043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.087043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.159828 (E_RNA) where: Base-Base interactions energy: -267.804 where: short stacking energy: -106.290 Base-Backbone interact. energy: -0.287 local terms energy: -119.069438 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -362.806366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.806366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.179559 (E_RNA) where: Base-Base interactions energy: -239.071 where: short stacking energy: -101.269 Base-Backbone interact. energy: -0.467 local terms energy: -123.641996 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -32.321 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: 147 Temperature: 1.250000 Total energy: -357.933284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.933284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.166385 (E_RNA) where: Base-Base interactions energy: -237.917 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.431 local terms energy: -119.818486 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -25.486 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -332.894340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.894340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.314527 (E_RNA) where: Base-Base interactions energy: -228.420 where: short stacking energy: -91.944 Base-Backbone interact. energy: -0.241 local terms energy: -104.653041 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -20.672 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: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -322.867900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.867900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.224509 (E_RNA) where: Base-Base interactions energy: -228.669 where: short stacking energy: -102.899 Base-Backbone interact. energy: -0.302 local terms energy: -94.253446 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -3.288 tors. eta vs tors. theta energy: -16.083 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: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -466.800372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.800372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.100626 (E_RNA) where: Base-Base interactions energy: -318.513 where: short stacking energy: -126.030 Base-Backbone interact. energy: -0.550 local terms energy: -148.037259 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -39.052 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: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -460.786300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.786300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.812930 (E_RNA) where: Base-Base interactions energy: -320.899 where: short stacking energy: -125.187 Base-Backbone interact. energy: -0.655 local terms energy: -139.259054 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -456.472297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.472297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.907721 (E_RNA) where: Base-Base interactions energy: -322.876 where: short stacking energy: -128.116 Base-Backbone interact. energy: -1.229 local terms energy: -132.803111 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -30.351 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -418.266018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.266018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.436842 (E_RNA) where: Base-Base interactions energy: -286.917 where: short stacking energy: -125.085 Base-Backbone interact. energy: -0.772 local terms energy: -130.747692 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -34.710 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: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -405.553679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.553679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.584514 (E_RNA) where: Base-Base interactions energy: -279.109 where: short stacking energy: -122.853 Base-Backbone interact. energy: -1.154 local terms energy: -125.321383 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.031 (S_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: -361.516159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.516159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.585316 (E_RNA) where: Base-Base interactions energy: -243.831 where: short stacking energy: -108.080 Base-Backbone interact. energy: -0.260 local terms energy: -117.494198 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -29.226 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: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -366.743625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.743625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.836361 (E_RNA) where: Base-Base interactions energy: -242.961 where: short stacking energy: -107.051 Base-Backbone interact. energy: -0.196 local terms energy: -123.679767 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -26.886 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -354.463523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.463523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.726022 (E_RNA) where: Base-Base interactions energy: -231.983 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.826 local terms energy: -121.917114 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -27.877 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: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -341.220214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.220214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.370860 (E_RNA) where: Base-Base interactions energy: -235.037 where: short stacking energy: -94.212 Base-Backbone interact. energy: 0.078 local terms energy: -106.411885 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -21.866 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: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -345.099323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.099323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.340341 (E_RNA) where: Base-Base interactions energy: -247.783 where: short stacking energy: -114.932 Base-Backbone interact. energy: -0.067 local terms energy: -97.490135 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -30.966 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -462.965988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.965988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.057932 (E_RNA) where: Base-Base interactions energy: -324.466 where: short stacking energy: -134.579 Base-Backbone interact. energy: -0.506 local terms energy: -138.085122 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -459.838883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.471161 (E_RNA) where: Base-Base interactions energy: -331.332 where: short stacking energy: -127.666 Base-Backbone interact. energy: -0.976 local terms energy: -129.163072 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -459.355499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.355499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.484218 (E_RNA) where: Base-Base interactions energy: -320.938 where: short stacking energy: -129.770 Base-Backbone interact. energy: -0.414 local terms energy: -138.132802 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -410.345667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.345667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.716601 (E_RNA) where: Base-Base interactions energy: -272.744 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.138 local terms energy: -137.834614 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -33.781 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -413.157235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.157235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.360330 (E_RNA) where: Base-Base interactions energy: -278.968 where: short stacking energy: -120.834 Base-Backbone interact. energy: 0.369 local terms energy: -134.761390 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -36.313 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -367.320785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.320785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.403742 (E_RNA) where: Base-Base interactions energy: -232.555 where: short stacking energy: -103.669 Base-Backbone interact. energy: 0.436 local terms energy: -135.284716 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -361.676369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.676369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.791645 (E_RNA) where: Base-Base interactions energy: -250.598 where: short stacking energy: -105.675 Base-Backbone interact. energy: -0.871 local terms energy: -110.323378 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -354.366179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.366179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.515241 (E_RNA) where: Base-Base interactions energy: -242.456 where: short stacking energy: -105.094 Base-Backbone interact. energy: 1.149 local terms energy: -113.208863 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -346.943755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.943755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.268282 (E_RNA) where: Base-Base interactions energy: -226.901 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.809 local terms energy: -119.557452 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -27.839 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: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -338.313240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.313240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.522369 (E_RNA) where: Base-Base interactions energy: -228.348 where: short stacking energy: -95.512 Base-Backbone interact. energy: -1.001 local terms energy: -109.173970 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -461.640330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.640330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.543564 (E_RNA) where: Base-Base interactions energy: -327.837 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.836 local terms energy: -134.870117 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -460.048300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.048300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.438641 (E_RNA) where: Base-Base interactions energy: -321.597 where: short stacking energy: -133.731 Base-Backbone interact. energy: -0.267 local terms energy: -138.574122 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -41.727 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -448.597590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.597590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.631282 (E_RNA) where: Base-Base interactions energy: -311.509 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.886 local terms energy: -136.236508 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.034 (S_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: -385.100675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.100675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.242308 (E_RNA) where: Base-Base interactions energy: -250.970 where: short stacking energy: -111.044 Base-Backbone interact. energy: -0.142 local terms energy: -134.130885 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -29.669 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -404.022838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.022838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.202432 (E_RNA) where: Base-Base interactions energy: -283.710 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.301 local terms energy: -120.191287 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -33.724 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: 150 Temperature: 1.150000 Total energy: -362.677814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.677814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.870019 (E_RNA) where: Base-Base interactions energy: -240.187 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.256 local terms energy: -122.426990 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -23.825 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -356.294560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.294560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.311805 (E_RNA) where: Base-Base interactions energy: -245.183 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.264 local terms energy: -110.865127 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -357.564528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.564528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.837537 (E_RNA) where: Base-Base interactions energy: -240.633 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.600 local terms energy: -116.603833 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -25.876 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -352.100320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.100320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.564633 (E_RNA) where: Base-Base interactions energy: -229.858 where: short stacking energy: -96.489 Base-Backbone interact. energy: -1.331 local terms energy: -121.375813 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -23.918 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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -332.666499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.666499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.957523 (E_RNA) where: Base-Base interactions energy: -223.834 where: short stacking energy: -95.278 Base-Backbone interact. energy: -0.536 local terms energy: -108.587489 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -472.931317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.931317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.916747 (E_RNA) where: Base-Base interactions energy: -335.773 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.425 local terms energy: -138.718549 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -460.181312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.181312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.402371 (E_RNA) where: Base-Base interactions energy: -329.534 where: short stacking energy: -135.162 Base-Backbone interact. energy: -0.363 local terms energy: -130.504963 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -35.122 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: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -444.993960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.993960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.257813 (E_RNA) where: Base-Base interactions energy: -322.557 where: short stacking energy: -123.791 Base-Backbone interact. energy: -0.672 local terms energy: -122.028524 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -32.823 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: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -394.610341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.610341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.973624 (E_RNA) where: Base-Base interactions energy: -260.463 where: short stacking energy: -115.334 Base-Backbone interact. energy: -1.252 local terms energy: -133.259283 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -380.279128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.279128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.333773 (E_RNA) where: Base-Base interactions energy: -254.581 where: short stacking energy: -103.744 Base-Backbone interact. energy: -0.208 local terms energy: -125.544856 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -31.325 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -369.929967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.929967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.314467 (E_RNA) where: Base-Base interactions energy: -249.894 where: short stacking energy: -106.015 Base-Backbone interact. energy: 0.889 local terms energy: -121.309571 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -26.217 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -363.171123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.171123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.264863 (E_RNA) where: Base-Base interactions energy: -241.146 where: short stacking energy: -103.462 Base-Backbone interact. energy: -0.411 local terms energy: -121.708412 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -32.443 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: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -356.586280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.586280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.934034 (E_RNA) where: Base-Base interactions energy: -237.720 where: short stacking energy: -102.163 Base-Backbone interact. energy: -0.191 local terms energy: -119.023156 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -339.560136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.560136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.631082 (E_RNA) where: Base-Base interactions energy: -218.743 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.303 local terms energy: -120.584945 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.071 (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: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -342.528342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.528342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.690679 (E_RNA) where: Base-Base interactions energy: -221.996 where: short stacking energy: -93.813 Base-Backbone interact. energy: -1.976 local terms energy: -118.718698 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -25.860 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -465.665508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.665508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.502518 (E_RNA) where: Base-Base interactions energy: -333.058 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.445 local terms energy: -133.999444 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -451.301794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.301794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.317084 (E_RNA) where: Base-Base interactions energy: -314.524 where: short stacking energy: -126.594 Base-Backbone interact. energy: -0.142 local terms energy: -136.651345 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -457.009037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.009037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.062370 (E_RNA) where: Base-Base interactions energy: -312.927 where: short stacking energy: -125.700 Base-Backbone interact. energy: -0.403 local terms energy: -143.732783 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -402.998397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.998397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.102886 (E_RNA) where: Base-Base interactions energy: -272.777 where: short stacking energy: -114.150 Base-Backbone interact. energy: -1.676 local terms energy: -128.650656 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -33.881 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: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -384.165486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.165486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.355360 (E_RNA) where: Base-Base interactions energy: -262.939 where: short stacking energy: -114.298 Base-Backbone interact. energy: -0.349 local terms energy: -121.067423 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -28.267 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: 152 Temperature: 1.150000 Total energy: -389.452244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.452244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.501287 (E_RNA) where: Base-Base interactions energy: -268.006 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.435 local terms energy: -121.060276 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -385.551466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.551466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.609030 (E_RNA) where: Base-Base interactions energy: -253.334 where: short stacking energy: -95.900 Base-Backbone interact. energy: -0.656 local terms energy: -131.618917 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.058 (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: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -366.462039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.462039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.758460 (E_RNA) where: Base-Base interactions energy: -240.747 where: short stacking energy: -107.986 Base-Backbone interact. energy: -1.133 local terms energy: -124.878641 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -30.533 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -352.628899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.628899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.829238 (E_RNA) where: Base-Base interactions energy: -246.966 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.740 local terms energy: -105.122673 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -27.991 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: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -324.037402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.037402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.653731 (E_RNA) where: Base-Base interactions energy: -218.857 where: short stacking energy: -92.436 Base-Backbone interact. energy: 2.606 local terms energy: -108.401933 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -16.387 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -469.959539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.959539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.503547 (E_RNA) where: Base-Base interactions energy: -330.544 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.544 local terms energy: -140.415439 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -459.934335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.934335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.970648 (E_RNA) where: Base-Base interactions energy: -315.047 where: short stacking energy: -129.286 Base-Backbone interact. energy: -1.297 local terms energy: -143.626172 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -36.292 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -454.550995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.550995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.589936 (E_RNA) where: Base-Base interactions energy: -322.908 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.046 local terms energy: -131.635210 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -375.568555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.568555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.036507 (E_RNA) where: Base-Base interactions energy: -262.745 where: short stacking energy: -112.344 Base-Backbone interact. energy: 1.757 local terms energy: -115.048290 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -25.440 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: 153 Temperature: 1.100000 Total energy: -389.065833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.065833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.213097 (E_RNA) where: Base-Base interactions energy: -256.224 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.812 local terms energy: -132.176724 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -27.570 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: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -404.269622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.269622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.605035 (E_RNA) where: Base-Base interactions energy: -296.853 where: short stacking energy: -120.175 Base-Backbone interact. energy: -0.125 local terms energy: -107.626837 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -31.653 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -365.423905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.423905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.756397 (E_RNA) where: Base-Base interactions energy: -244.713 where: short stacking energy: -101.395 Base-Backbone interact. energy: -0.259 local terms energy: -120.784429 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -28.059 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -358.441538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.441538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.772111 (E_RNA) where: Base-Base interactions energy: -238.865 where: short stacking energy: -99.480 Base-Backbone interact. energy: -0.825 local terms energy: -119.081904 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -22.807 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: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -343.796964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.796964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.037340 (E_RNA) where: Base-Base interactions energy: -234.557 where: short stacking energy: -93.138 Base-Backbone interact. energy: -0.335 local terms energy: -109.145258 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -22.957 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: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -327.204706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.204706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.703308 (E_RNA) where: Base-Base interactions energy: -232.336 where: short stacking energy: -91.837 Base-Backbone interact. energy: 1.917 local terms energy: -97.285067 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -21.922 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -464.721137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.721137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.708268 (E_RNA) where: Base-Base interactions energy: -322.749 where: short stacking energy: -128.812 Base-Backbone interact. energy: -1.864 local terms energy: -142.095313 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -472.724135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.724135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.915178 (E_RNA) where: Base-Base interactions energy: -326.316 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.007 local terms energy: -146.591661 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -41.173 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -453.032081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.032081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.239695 (E_RNA) where: Base-Base interactions energy: -309.980 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.200 local terms energy: -143.059384 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -38.973 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: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -385.769128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.769128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.920244 (E_RNA) where: Base-Base interactions energy: -259.376 where: short stacking energy: -109.897 Base-Backbone interact. energy: 2.200 local terms energy: -128.744506 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -25.381 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: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -415.712895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.712895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.712895 (E_RNA) where: Base-Base interactions energy: -287.715 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.330 local terms energy: -127.667916 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -375.289012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.289012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.657682 (E_RNA) where: Base-Base interactions energy: -252.251 where: short stacking energy: -104.671 Base-Backbone interact. energy: -0.143 local terms energy: -123.263994 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -31.251 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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -373.915046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.915046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.301210 (E_RNA) where: Base-Base interactions energy: -253.897 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.240 local terms energy: -120.163997 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -354.217256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.217256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.542345 (E_RNA) where: Base-Base interactions energy: -243.293 where: short stacking energy: -102.076 Base-Backbone interact. energy: -0.260 local terms energy: -110.989166 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -25.294 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -349.317480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.317480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.807227 (E_RNA) where: Base-Base interactions energy: -244.522 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.176 local terms energy: -105.109208 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -26.394 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: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -331.679858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.679858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.985100 (E_RNA) where: Base-Base interactions energy: -220.334 where: short stacking energy: -101.076 Base-Backbone interact. energy: 2.271 local terms energy: -113.921739 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -32.521 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -470.991407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.991407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.308238 (E_RNA) where: Base-Base interactions energy: -330.938 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.420 local terms energy: -139.950375 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -458.580651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.580651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.717701 (E_RNA) where: Base-Base interactions energy: -321.261 where: short stacking energy: -129.269 Base-Backbone interact. energy: 0.223 local terms energy: -137.679091 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -38.994 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -445.238212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.238212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.410205 (E_RNA) where: Base-Base interactions energy: -311.962 where: short stacking energy: -120.123 Base-Backbone interact. energy: -0.753 local terms energy: -132.695420 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -37.651 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: 155 Temperature: 1.050000 Total energy: -429.709448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.709448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.868665 (E_RNA) where: Base-Base interactions energy: -300.271 where: short stacking energy: -122.211 Base-Backbone interact. energy: 0.716 local terms energy: -130.313123 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -34.768 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -371.957553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.957553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.181226 (E_RNA) where: Base-Base interactions energy: -251.071 where: short stacking energy: -110.815 Base-Backbone interact. energy: 1.122 local terms energy: -122.232752 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -24.395 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -379.010833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.010833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.140829 (E_RNA) where: Base-Base interactions energy: -253.276 where: short stacking energy: -98.085 Base-Backbone interact. energy: -0.031 local terms energy: -125.833803 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -24.543 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -364.772280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.772280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228061 (E_RNA) where: Base-Base interactions energy: -242.792 where: short stacking energy: -106.253 Base-Backbone interact. energy: 0.882 local terms energy: -123.318365 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -27.429 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -354.010431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.010431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.121831 (E_RNA) where: Base-Base interactions energy: -250.672 where: short stacking energy: -108.519 Base-Backbone interact. energy: -0.005 local terms energy: -103.444496 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -29.844 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -333.291154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.291154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.756998 (E_RNA) where: Base-Base interactions energy: -222.599 where: short stacking energy: -88.486 Base-Backbone interact. energy: 0.517 local terms energy: -111.674871 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -347.664857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.664857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.057139 (E_RNA) where: Base-Base interactions energy: -238.135 where: short stacking energy: -97.932 Base-Backbone interact. energy: -0.672 local terms energy: -109.249683 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -24.243 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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -466.384416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.384416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.538994 (E_RNA) where: Base-Base interactions energy: -321.093 where: short stacking energy: -124.574 Base-Backbone interact. energy: 0.228 local terms energy: -145.673456 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -33.522 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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -454.850784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.850784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.971027 (E_RNA) where: Base-Base interactions energy: -312.514 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.528 local terms energy: -141.928852 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -39.966 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -460.049417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.049417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.107973 (E_RNA) where: Base-Base interactions energy: -322.907 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.202 local terms energy: -136.998728 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -431.472874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.472874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.843611 (E_RNA) where: Base-Base interactions energy: -297.618 where: short stacking energy: -120.679 Base-Backbone interact. energy: -1.463 local terms energy: -132.763248 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -36.225 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -371.687485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.687485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.900766 (E_RNA) where: Base-Base interactions energy: -253.146 where: short stacking energy: -105.330 Base-Backbone interact. energy: -0.167 local terms energy: -118.587371 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -27.250 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -367.194900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.194900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.456149 (E_RNA) where: Base-Base interactions energy: -243.972 where: short stacking energy: -104.944 Base-Backbone interact. energy: 0.054 local terms energy: -123.537360 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -28.199 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: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -360.538068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.538068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.020068 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -103.675 Base-Backbone interact. energy: 0.864 local terms energy: -119.990007 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -21.904 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -354.429084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.429084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.512278 (E_RNA) where: Base-Base interactions energy: -250.275 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.385 local terms energy: -103.852318 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -342.898203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.898203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.014001 (E_RNA) where: Base-Base interactions energy: -237.063 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.511 local terms energy: -105.440456 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -332.617091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.617091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.103119 (E_RNA) where: Base-Base interactions energy: -220.743 where: short stacking energy: -93.471 Base-Backbone interact. energy: -0.329 local terms energy: -112.031446 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -25.640 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: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -460.299203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.299203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.926879 (E_RNA) where: Base-Base interactions energy: -326.389 where: short stacking energy: -125.757 Base-Backbone interact. energy: -1.290 local terms energy: -133.247357 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -37.427 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: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -469.273701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.273701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.302059 (E_RNA) where: Base-Base interactions energy: -329.942 where: short stacking energy: -136.118 Base-Backbone interact. energy: 0.207 local terms energy: -139.566791 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -461.932936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.932936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.130504 (E_RNA) where: Base-Base interactions energy: -321.875 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.216 local terms energy: -140.039491 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -38.283 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: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -418.414194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.414194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.044629 (E_RNA) where: Base-Base interactions energy: -275.523 where: short stacking energy: -123.568 Base-Backbone interact. energy: 0.548 local terms energy: -144.069519 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -38.730 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: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -380.371890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.371890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.439346 (E_RNA) where: Base-Base interactions energy: -249.257 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.673 local terms energy: -130.509456 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -367.477577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.477577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.784536 (E_RNA) where: Base-Base interactions energy: -238.557 where: short stacking energy: -95.879 Base-Backbone interact. energy: -1.452 local terms energy: -127.775273 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -22.247 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: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -367.517088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.517088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.747677 (E_RNA) where: Base-Base interactions energy: -243.807 where: short stacking energy: -95.535 Base-Backbone interact. energy: -0.647 local terms energy: -123.293749 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -19.844 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -361.442526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.442526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.477324 (E_RNA) where: Base-Base interactions energy: -246.710 where: short stacking energy: -107.710 Base-Backbone interact. energy: 0.030 local terms energy: -114.797344 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -354.750132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.750132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.047372 (E_RNA) where: Base-Base interactions energy: -247.067 where: short stacking energy: -107.333 Base-Backbone interact. energy: 0.001 local terms energy: -107.981457 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -31.444 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -323.979174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.979174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.293495 (E_RNA) where: Base-Base interactions energy: -220.361 where: short stacking energy: -90.123 Base-Backbone interact. energy: 0.229 local terms energy: -104.161913 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -467.012735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.012735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.030359 (E_RNA) where: Base-Base interactions energy: -328.579 where: short stacking energy: -129.171 Base-Backbone interact. energy: -0.368 local terms energy: -138.083339 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -456.660379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.660379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.144183 (E_RNA) where: Base-Base interactions energy: -329.693 where: short stacking energy: -126.407 Base-Backbone interact. energy: -0.202 local terms energy: -127.250018 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -442.867667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.867667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.959392 (E_RNA) where: Base-Base interactions energy: -296.937 where: short stacking energy: -122.218 Base-Backbone interact. energy: 0.184 local terms energy: -146.206100 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -440.120458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.120458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.484622 (E_RNA) where: Base-Base interactions energy: -295.501 where: short stacking energy: -117.208 Base-Backbone interact. energy: -1.435 local terms energy: -143.548824 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -36.599 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: 158 Temperature: 1.100000 Total energy: -371.828263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.828263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.846419 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -111.400 Base-Backbone interact. energy: -0.539 local terms energy: -114.977463 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -381.850674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.850674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185134 (E_RNA) where: Base-Base interactions energy: -250.161 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.103 local terms energy: -131.920808 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -31.793 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -371.111082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.111082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.077564 (E_RNA) where: Base-Base interactions energy: -250.452 where: short stacking energy: -111.459 Base-Backbone interact. energy: 0.032 local terms energy: -121.657387 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -29.426 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -351.740204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.740204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.789086 (E_RNA) where: Base-Base interactions energy: -239.006 where: short stacking energy: -98.436 Base-Backbone interact. energy: -0.551 local terms energy: -112.232784 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -348.282897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.282897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.989658 (E_RNA) where: Base-Base interactions energy: -228.614 where: short stacking energy: -112.021 Base-Backbone interact. energy: -0.713 local terms energy: -119.662801 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -32.552 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: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -336.467827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.467827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.668692 (E_RNA) where: Base-Base interactions energy: -216.624 where: short stacking energy: -82.872 Base-Backbone interact. energy: -0.870 local terms energy: -119.174586 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -22.763 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -460.621286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.621286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.727634 (E_RNA) where: Base-Base interactions energy: -322.133 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.213 local terms energy: -138.382094 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -454.797025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.797025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.603382 (E_RNA) where: Base-Base interactions energy: -327.621 where: short stacking energy: -132.122 Base-Backbone interact. energy: -0.551 local terms energy: -128.432237 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -33.009 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: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -429.158382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.158382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.406148 (E_RNA) where: Base-Base interactions energy: -291.454 where: short stacking energy: -116.195 Base-Backbone interact. energy: -0.111 local terms energy: -137.841752 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -34.745 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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -445.321460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.321460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.445720 (E_RNA) where: Base-Base interactions energy: -300.721 where: short stacking energy: -118.561 Base-Backbone interact. energy: -0.236 local terms energy: -144.488718 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -40.512 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -387.470865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.470865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.733759 (E_RNA) where: Base-Base interactions energy: -256.884 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.065 local terms energy: -130.784258 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -28.996 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: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -367.673756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.673756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.925099 (E_RNA) where: Base-Base interactions energy: -241.209 where: short stacking energy: -103.226 Base-Backbone interact. energy: -1.336 local terms energy: -125.380120 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -27.072 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: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -370.194592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.194592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.420914 (E_RNA) where: Base-Base interactions energy: -257.553 where: short stacking energy: -104.896 Base-Backbone interact. energy: -0.752 local terms energy: -112.116343 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -27.287 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -345.503691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.503691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.717278 (E_RNA) where: Base-Base interactions energy: -239.265 where: short stacking energy: -95.641 Base-Backbone interact. energy: 0.633 local terms energy: -107.085869 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -26.358 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: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -334.285846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.285846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.706683 (E_RNA) where: Base-Base interactions energy: -236.011 where: short stacking energy: -107.108 Base-Backbone interact. energy: 0.844 local terms energy: -99.539249 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -24.140 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -312.861128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.861128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.877403 (E_RNA) where: Base-Base interactions energy: -216.445 where: short stacking energy: -85.568 Base-Backbone interact. energy: 4.319 local terms energy: -105.751864 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -460.428052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.428052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.813068 (E_RNA) where: Base-Base interactions energy: -324.576 where: short stacking energy: -123.578 Base-Backbone interact. energy: -0.091 local terms energy: -136.146201 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -34.595 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: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -444.049553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.049553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.762705 (E_RNA) where: Base-Base interactions energy: -317.518 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.988 local terms energy: -127.255956 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -452.963833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.963833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.363657 (E_RNA) where: Base-Base interactions energy: -311.851 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.323 local terms energy: -141.190112 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -34.431 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: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -433.223289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.223289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.340511 (E_RNA) where: Base-Base interactions energy: -302.657 where: short stacking energy: -127.009 Base-Backbone interact. energy: -0.563 local terms energy: -130.119862 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.117 (S_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: 160 Temperature: 1.100000 Total energy: -394.447025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.447025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.593318 (E_RNA) where: Base-Base interactions energy: -270.067 where: short stacking energy: -101.736 Base-Backbone interact. energy: 0.728 local terms energy: -125.254507 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -33.116 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -353.040005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.040005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.357923 (E_RNA) where: Base-Base interactions energy: -231.776 where: short stacking energy: -100.813 Base-Backbone interact. energy: -0.895 local terms energy: -120.687823 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -19.553 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: 160 Temperature: 1.200000 Total energy: -379.682619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.682619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.216974 (E_RNA) where: Base-Base interactions energy: -253.928 where: short stacking energy: -109.146 Base-Backbone interact. energy: -0.359 local terms energy: -125.930023 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -27.613 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -351.467431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.467431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.792252 (E_RNA) where: Base-Base interactions energy: -237.066 where: short stacking energy: -100.763 Base-Backbone interact. energy: -0.900 local terms energy: -113.826600 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -23.946 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: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -356.713612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.713612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.211600 (E_RNA) where: Base-Base interactions energy: -249.709 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.134 local terms energy: -107.368432 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -323.476250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.476250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.920664 (E_RNA) where: Base-Base interactions energy: -226.620 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.586 local terms energy: -96.714193 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -25.400 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: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -468.000545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.000545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.250508 (E_RNA) where: Base-Base interactions energy: -320.598 where: short stacking energy: -128.693 Base-Backbone interact. energy: -0.119 local terms energy: -147.533513 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -41.128 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -458.605001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.605001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.611305 (E_RNA) where: Base-Base interactions energy: -324.510 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.425 local terms energy: -133.676409 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -442.363236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.363236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.532453 (E_RNA) where: Base-Base interactions energy: -307.257 where: short stacking energy: -121.102 Base-Backbone interact. energy: -1.206 local terms energy: -136.069439 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -432.023357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.023357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.113186 (E_RNA) where: Base-Base interactions energy: -297.269 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.420 local terms energy: -134.424337 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.090 (S_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: 161 Temperature: 1.100000 Total energy: -388.048365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.048365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.256283 (E_RNA) where: Base-Base interactions energy: -268.235 where: short stacking energy: -114.008 Base-Backbone interact. energy: -1.300 local terms energy: -118.721257 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -32.749 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -360.033123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.033123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.886548 (E_RNA) where: Base-Base interactions energy: -234.367 where: short stacking energy: -103.451 Base-Backbone interact. energy: 1.167 local terms energy: -127.686726 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -25.288 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: 161 Temperature: 1.200000 Total energy: -343.186360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.186360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.279146 (E_RNA) where: Base-Base interactions energy: -233.307 where: short stacking energy: -91.392 Base-Backbone interact. energy: -0.267 local terms energy: -109.704935 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -22.913 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: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -375.306868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.306868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.664566 (E_RNA) where: Base-Base interactions energy: -246.722 where: short stacking energy: -104.845 Base-Backbone interact. energy: -0.111 local terms energy: -128.831581 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -31.467 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -336.515539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.515539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.824147 (E_RNA) where: Base-Base interactions energy: -233.272 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.915 local terms energy: -102.636319 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -27.723 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: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -294.534195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.534195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.154849 (E_RNA) where: Base-Base interactions energy: -192.280 where: short stacking energy: -83.984 Base-Backbone interact. energy: 0.116 local terms energy: -102.991019 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -21.125 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: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -462.886750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.886750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.142770 (E_RNA) where: Base-Base interactions energy: -315.055 where: short stacking energy: -122.248 Base-Backbone interact. energy: -1.123 local terms energy: -146.965144 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -35.902 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -451.314044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.314044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.573568 (E_RNA) where: Base-Base interactions energy: -311.261 where: short stacking energy: -127.728 Base-Backbone interact. energy: -0.287 local terms energy: -140.025387 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -38.876 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: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -453.675492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.675492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.529770 (E_RNA) where: Base-Base interactions energy: -324.229 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.655 local terms energy: -130.645838 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -30.941 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: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -440.797623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.797623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.904301 (E_RNA) where: Base-Base interactions energy: -309.438 where: short stacking energy: -127.597 Base-Backbone interact. energy: -0.762 local terms energy: -130.703970 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -35.456 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -371.616923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.616923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.965355 (E_RNA) where: Base-Base interactions energy: -256.871 where: short stacking energy: -106.351 Base-Backbone interact. energy: 0.911 local terms energy: -116.005470 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -26.733 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -393.507848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.507848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.595986 (E_RNA) where: Base-Base interactions energy: -280.008 where: short stacking energy: -103.929 Base-Backbone interact. energy: -0.607 local terms energy: -112.981458 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -371.759776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.759776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.839922 (E_RNA) where: Base-Base interactions energy: -248.869 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.148 local terms energy: -122.822236 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -358.586056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.586056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.753905 (E_RNA) where: Base-Base interactions energy: -249.221 where: short stacking energy: -95.624 Base-Backbone interact. energy: -0.103 local terms energy: -109.429654 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -20.104 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -337.333730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.333730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.654166 (E_RNA) where: Base-Base interactions energy: -218.741 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.909 local terms energy: -118.004512 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -23.147 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: 162 Temperature: 1.350000 Total energy: -287.282687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.282687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.581972 (E_RNA) where: Base-Base interactions energy: -198.419 where: short stacking energy: -79.404 Base-Backbone interact. energy: 0.482 local terms energy: -89.645756 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -14.391 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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -462.061729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.061729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.189879 (E_RNA) where: Base-Base interactions energy: -317.840 where: short stacking energy: -133.403 Base-Backbone interact. energy: -1.603 local terms energy: -142.746193 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -39.737 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -453.147305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.147305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.445884 (E_RNA) where: Base-Base interactions energy: -328.610 where: short stacking energy: -127.544 Base-Backbone interact. energy: 4.347 local terms energy: -129.182176 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -451.331239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.331239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.430460 (E_RNA) where: Base-Base interactions energy: -305.337 where: short stacking energy: -126.030 Base-Backbone interact. energy: -0.885 local terms energy: -145.208094 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -433.729709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.729709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.911377 (E_RNA) where: Base-Base interactions energy: -307.322 where: short stacking energy: -119.761 Base-Backbone interact. energy: -1.810 local terms energy: -124.779681 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -382.407951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.407951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.781513 (E_RNA) where: Base-Base interactions energy: -252.367 where: short stacking energy: -109.927 Base-Backbone interact. energy: -0.043 local terms energy: -130.371241 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -37.345 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -378.906707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.906707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.027308 (E_RNA) where: Base-Base interactions energy: -255.715 where: short stacking energy: -111.132 Base-Backbone interact. energy: -1.181 local terms energy: -122.131181 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -27.651 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: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -372.972642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.972642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.149588 (E_RNA) where: Base-Base interactions energy: -244.841 where: short stacking energy: -103.502 Base-Backbone interact. energy: 1.276 local terms energy: -129.584437 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -30.298 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: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -342.026120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.026120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.320632 (E_RNA) where: Base-Base interactions energy: -231.434 where: short stacking energy: -90.802 Base-Backbone interact. energy: 0.353 local terms energy: -111.239430 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -19.543 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: 163 Temperature: 1.300000 Total energy: -356.778062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.778062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.843120 (E_RNA) where: Base-Base interactions energy: -249.030 where: short stacking energy: -107.465 Base-Backbone interact. energy: 0.315 local terms energy: -108.128569 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -312.555442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.555442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.693167 (E_RNA) where: Base-Base interactions energy: -217.403 where: short stacking energy: -96.974 Base-Backbone interact. energy: -0.266 local terms energy: -95.024754 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -456.865812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.865812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.977505 (E_RNA) where: Base-Base interactions energy: -315.741 where: short stacking energy: -123.182 Base-Backbone interact. energy: 0.120 local terms energy: -141.356517 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -37.199 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -450.822488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.822488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.484489 (E_RNA) where: Base-Base interactions energy: -321.406 where: short stacking energy: -125.989 Base-Backbone interact. energy: -0.483 local terms energy: -129.594793 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -33.070 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: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -446.595583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.595583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.760707 (E_RNA) where: Base-Base interactions energy: -305.545 where: short stacking energy: -123.866 Base-Backbone interact. energy: -0.673 local terms energy: -140.543156 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -38.123 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: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -378.872372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.872372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.045602 (E_RNA) where: Base-Base interactions energy: -253.173 where: short stacking energy: -108.525 Base-Backbone interact. energy: -1.219 local terms energy: -124.653719 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -23.499 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -376.042187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.042187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.269176 (E_RNA) where: Base-Base interactions energy: -236.567 where: short stacking energy: -97.262 Base-Backbone interact. energy: -1.056 local terms energy: -138.646178 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -35.415 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -373.603512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.603512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.021044 (E_RNA) where: Base-Base interactions energy: -251.829 where: short stacking energy: -102.734 Base-Backbone interact. energy: -0.166 local terms energy: -122.026075 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -28.583 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -382.927015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.927015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.984231 (E_RNA) where: Base-Base interactions energy: -262.373 where: short stacking energy: -108.478 Base-Backbone interact. energy: -1.846 local terms energy: -119.765567 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -351.912181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.912181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.100238 (E_RNA) where: Base-Base interactions energy: -239.790 where: short stacking energy: -104.504 Base-Backbone interact. energy: 1.639 local terms energy: -113.948569 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -27.626 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: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -327.261245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.261245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.492753 (E_RNA) where: Base-Base interactions energy: -218.187 where: short stacking energy: -95.810 Base-Backbone interact. energy: -0.246 local terms energy: -109.059205 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -23.232 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: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -341.302682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.302682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.465857 (E_RNA) where: Base-Base interactions energy: -230.255 where: short stacking energy: -96.570 Base-Backbone interact. energy: 0.136 local terms energy: -111.346819 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -459.574709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.574709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.747986 (E_RNA) where: Base-Base interactions energy: -318.367 where: short stacking energy: -136.010 Base-Backbone interact. energy: -0.813 local terms energy: -140.568024 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -36.815 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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -446.475969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.475969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.352271 (E_RNA) where: Base-Base interactions energy: -322.284 where: short stacking energy: -126.491 Base-Backbone interact. energy: -0.893 local terms energy: -124.175981 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -32.783 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: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -452.605759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.605759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.722145 (E_RNA) where: Base-Base interactions energy: -317.983 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.516 local terms energy: -134.223734 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -420.419850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.419850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.617087 (E_RNA) where: Base-Base interactions energy: -290.997 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.709 local terms energy: -128.911214 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -33.791 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: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -379.273978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.273978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.469217 (E_RNA) where: Base-Base interactions energy: -250.939 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.025 local terms energy: -128.505324 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -35.082 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: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -388.302244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.302244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.346527 (E_RNA) where: Base-Base interactions energy: -270.073 where: short stacking energy: -122.558 Base-Backbone interact. energy: -0.006 local terms energy: -118.267796 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -30.683 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -354.647317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.647317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.763962 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -110.811 Base-Backbone interact. energy: -0.011 local terms energy: -112.341297 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.117 (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: 165 Temperature: 1.250000 Total energy: -364.790587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.790587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.871043 (E_RNA) where: Base-Base interactions energy: -243.298 where: short stacking energy: -110.598 Base-Backbone interact. energy: -0.227 local terms energy: -121.345285 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -320.543989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.543989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.712841 (E_RNA) where: Base-Base interactions energy: -219.295 where: short stacking energy: -92.354 Base-Backbone interact. energy: 0.412 local terms energy: -101.830227 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -20.064 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -344.041997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.041997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.056386 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -104.285 Base-Backbone interact. energy: -0.354 local terms energy: -101.682658 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -458.451255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.451255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.523865 (E_RNA) where: Base-Base interactions energy: -315.393 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.927 local terms energy: -142.204046 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.073 (S_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: 166 Temperature: 0.950000 Total energy: -454.015109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.015109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.962244 (E_RNA) where: Base-Base interactions energy: -323.064 where: short stacking energy: -128.687 Base-Backbone interact. energy: -0.282 local terms energy: -132.615950 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -33.731 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: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -441.268884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.268884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.514407 (E_RNA) where: Base-Base interactions energy: -312.950 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.467 local terms energy: -128.097501 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -36.908 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -419.328124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.328124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.328918 (E_RNA) where: Base-Base interactions energy: -296.462 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.657 local terms energy: -122.210186 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -375.227371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.227371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.683447 (E_RNA) where: Base-Base interactions energy: -242.402 where: short stacking energy: -95.003 Base-Backbone interact. energy: -0.348 local terms energy: -132.933055 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -30.103 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -390.055074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.055074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.496642 (E_RNA) where: Base-Base interactions energy: -266.686 where: short stacking energy: -114.218 Base-Backbone interact. energy: -0.553 local terms energy: -123.258113 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -32.277 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: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -367.191396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.191396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.322339 (E_RNA) where: Base-Base interactions energy: -250.766 where: short stacking energy: -107.807 Base-Backbone interact. energy: -0.133 local terms energy: -116.422574 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -31.663 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -357.878067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.878067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.102273 (E_RNA) where: Base-Base interactions energy: -247.993 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.033 local terms energy: -110.076039 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -25.313 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -345.485072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.485072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.788722 (E_RNA) where: Base-Base interactions energy: -236.315 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.587 local terms energy: -108.886146 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -25.498 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: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -319.648837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.648837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.469072 (E_RNA) where: Base-Base interactions energy: -214.515 where: short stacking energy: -84.155 Base-Backbone interact. energy: -1.432 local terms energy: -104.522141 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -23.006 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: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -464.381198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.381198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.442399 (E_RNA) where: Base-Base interactions energy: -323.464 where: short stacking energy: -125.128 Base-Backbone interact. energy: 0.185 local terms energy: -141.163257 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -456.218155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.218155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.432567 (E_RNA) where: Base-Base interactions energy: -312.561 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.434 local terms energy: -143.438002 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -37.320 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: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -444.764973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.764973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.305852 (E_RNA) where: Base-Base interactions energy: -313.618 where: short stacking energy: -116.363 Base-Backbone interact. energy: -0.245 local terms energy: -131.443134 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -415.339774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.339774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.708604 (E_RNA) where: Base-Base interactions energy: -278.114 where: short stacking energy: -120.174 Base-Backbone interact. energy: -0.068 local terms energy: -137.525963 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -386.658305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.658305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.826473 (E_RNA) where: Base-Base interactions energy: -276.467 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.252 local terms energy: -110.106990 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -22.899 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: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -401.853702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.853702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.253119 (E_RNA) where: Base-Base interactions energy: -269.065 where: short stacking energy: -117.888 Base-Backbone interact. energy: -0.423 local terms energy: -132.765285 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -34.024 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: 167 Temperature: 1.200000 Total energy: -367.865477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.865477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.099084 (E_RNA) where: Base-Base interactions energy: -247.999 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.693 local terms energy: -119.407550 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -32.214 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: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -345.634192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.634192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.947076 (E_RNA) where: Base-Base interactions energy: -228.017 where: short stacking energy: -94.650 Base-Backbone interact. energy: 0.154 local terms energy: -118.083803 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -27.562 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: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -331.843542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.843542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.204836 (E_RNA) where: Base-Base interactions energy: -219.145 where: short stacking energy: -92.387 Base-Backbone interact. energy: -0.136 local terms energy: -112.923491 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -333.515204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.515204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.674685 (E_RNA) where: Base-Base interactions energy: -234.523 where: short stacking energy: -89.589 Base-Backbone interact. energy: -0.349 local terms energy: -98.801800 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -23.203 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: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -462.828130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.828130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.061525 (E_RNA) where: Base-Base interactions energy: -319.351 where: short stacking energy: -128.031 Base-Backbone interact. energy: -0.728 local terms energy: -142.982812 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -455.122608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.122608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.192889 (E_RNA) where: Base-Base interactions energy: -318.144 where: short stacking energy: -124.291 Base-Backbone interact. energy: -0.721 local terms energy: -136.328087 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -34.878 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -449.851015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.851015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.040993 (E_RNA) where: Base-Base interactions energy: -313.029 where: short stacking energy: -117.541 Base-Backbone interact. energy: -3.617 local terms energy: -135.394602 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -33.147 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: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -416.504508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.504508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.662666 (E_RNA) where: Base-Base interactions energy: -283.009 where: short stacking energy: -124.238 Base-Backbone interact. energy: -0.748 local terms energy: -132.905855 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -36.566 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -402.911179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.911179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.064884 (E_RNA) where: Base-Base interactions energy: -283.000 where: short stacking energy: -114.335 Base-Backbone interact. energy: 2.139 local terms energy: -122.204257 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -34.382 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: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -382.449776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.449776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.817556 (E_RNA) where: Base-Base interactions energy: -259.615 where: short stacking energy: -122.077 Base-Backbone interact. energy: 1.273 local terms energy: -124.476154 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -28.751 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: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -373.497790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.497790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.024908 (E_RNA) where: Base-Base interactions energy: -265.710 where: short stacking energy: -115.422 Base-Backbone interact. energy: -0.760 local terms energy: -107.554953 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -30.583 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: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -354.209232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.209232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.703491 (E_RNA) where: Base-Base interactions energy: -250.268 where: short stacking energy: -92.937 Base-Backbone interact. energy: -0.335 local terms energy: -104.100885 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -25.866 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: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -343.038544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.038544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.209938 (E_RNA) where: Base-Base interactions energy: -233.974 where: short stacking energy: -95.030 Base-Backbone interact. energy: 0.146 local terms energy: -109.382027 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -15.021 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -333.213217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.213217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.572639 (E_RNA) where: Base-Base interactions energy: -218.412 where: short stacking energy: -88.819 Base-Backbone interact. energy: 2.030 local terms energy: -117.189801 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -20.721 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: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -466.511890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.511890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.672420 (E_RNA) where: Base-Base interactions energy: -320.847 where: short stacking energy: -133.063 Base-Backbone interact. energy: -0.367 local terms energy: -145.457814 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -36.245 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -440.205071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.205071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.673083 (E_RNA) where: Base-Base interactions energy: -314.745 where: short stacking energy: -121.521 Base-Backbone interact. energy: -0.523 local terms energy: -128.404830 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -443.584835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.584835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.667433 (E_RNA) where: Base-Base interactions energy: -309.651 where: short stacking energy: -122.554 Base-Backbone interact. energy: -0.276 local terms energy: -133.741065 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -416.571883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.571883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.809535 (E_RNA) where: Base-Base interactions energy: -289.165 where: short stacking energy: -123.541 Base-Backbone interact. energy: -0.213 local terms energy: -127.431225 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -32.936 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: 169 Temperature: 1.100000 Total energy: -420.168274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.168274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.346080 (E_RNA) where: Base-Base interactions energy: -288.083 where: short stacking energy: -122.583 Base-Backbone interact. energy: -0.476 local terms energy: -131.786984 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -35.715 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: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -362.134474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.134474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.315146 (E_RNA) where: Base-Base interactions energy: -235.086 where: short stacking energy: -103.208 Base-Backbone interact. energy: -0.229 local terms energy: -127.000011 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -26.811 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: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -397.108003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.108003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.721971 (E_RNA) where: Base-Base interactions energy: -277.029 where: short stacking energy: -122.526 Base-Backbone interact. energy: -0.762 local terms energy: -119.931297 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -32.604 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: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -354.222562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.222562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.827961 (E_RNA) where: Base-Base interactions energy: -241.257 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.996 local terms energy: -112.575507 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -27.125 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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -338.431533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.431533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.654627 (E_RNA) where: Base-Base interactions energy: -219.519 where: short stacking energy: -87.969 Base-Backbone interact. energy: -1.131 local terms energy: -118.004417 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -25.481 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -339.073480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.073480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.335075 (E_RNA) where: Base-Base interactions energy: -245.129 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.423 local terms energy: -93.783326 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -22.900 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -469.181455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.181455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.104757 (E_RNA) where: Base-Base interactions energy: -330.467 where: short stacking energy: -127.031 Base-Backbone interact. energy: -0.583 local terms energy: -139.054223 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -453.126948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.126948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.150601 (E_RNA) where: Base-Base interactions energy: -315.445 where: short stacking energy: -126.086 Base-Backbone interact. energy: -0.640 local terms energy: -137.066051 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -455.309562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.309562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.441928 (E_RNA) where: Base-Base interactions energy: -313.215 where: short stacking energy: -128.879 Base-Backbone interact. energy: -0.289 local terms energy: -141.938282 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -416.419152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.419152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.433086 (E_RNA) where: Base-Base interactions energy: -289.918 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.336 local terms energy: -126.178151 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -396.161741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.161741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.391085 (E_RNA) where: Base-Base interactions energy: -268.369 where: short stacking energy: -113.826 Base-Backbone interact. energy: -0.825 local terms energy: -127.196927 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -32.085 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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -371.887691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.887691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.125234 (E_RNA) where: Base-Base interactions energy: -245.842 where: short stacking energy: -105.775 Base-Backbone interact. energy: -0.134 local terms energy: -126.149381 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -21.742 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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -369.267185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.267185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.401544 (E_RNA) where: Base-Base interactions energy: -256.210 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.989 local terms energy: -112.201929 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -23.781 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: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -370.539946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.539946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.911476 (E_RNA) where: Base-Base interactions energy: -250.553 where: short stacking energy: -97.441 Base-Backbone interact. energy: -0.966 local terms energy: -119.392697 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -26.863 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -350.347803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.347803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.607571 (E_RNA) where: Base-Base interactions energy: -238.430 where: short stacking energy: -102.050 Base-Backbone interact. energy: 2.496 local terms energy: -114.673339 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -26.751 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: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -335.965507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.965507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.440350 (E_RNA) where: Base-Base interactions energy: -231.662 where: short stacking energy: -98.002 Base-Backbone interact. energy: 1.796 local terms energy: -106.574968 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -21.247 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: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -459.539423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.539423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.886489 (E_RNA) where: Base-Base interactions energy: -324.860 where: short stacking energy: -126.447 Base-Backbone interact. energy: -0.654 local terms energy: -134.372947 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -35.326 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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -449.928838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.928838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.198937 (E_RNA) where: Base-Base interactions energy: -309.339 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.073 local terms energy: -140.787007 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -34.984 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: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -450.716547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.716547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.110763 (E_RNA) where: Base-Base interactions energy: -313.776 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.148 local terms energy: -137.186176 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -37.714 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: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -406.165725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.165725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.316789 (E_RNA) where: Base-Base interactions energy: -276.756 where: short stacking energy: -124.651 Base-Backbone interact. energy: -0.029 local terms energy: -129.531639 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -33.272 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: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -399.411935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.411935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.499827 (E_RNA) where: Base-Base interactions energy: -266.832 where: short stacking energy: -113.015 Base-Backbone interact. energy: -0.134 local terms energy: -132.533210 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.088 (S_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: 171 Temperature: 1.150000 Total energy: -368.977441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.977441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.994455 (E_RNA) where: Base-Base interactions energy: -252.373 where: short stacking energy: -98.703 Base-Backbone interact. energy: 0.231 local terms energy: -116.852123 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.017 (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: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -363.334433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.334433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.619621 (E_RNA) where: Base-Base interactions energy: -248.916 where: short stacking energy: -107.075 Base-Backbone interact. energy: -0.117 local terms energy: -114.586286 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -32.243 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -351.486184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.486184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.878300 (E_RNA) where: Base-Base interactions energy: -228.745 where: short stacking energy: -94.584 Base-Backbone interact. energy: 0.251 local terms energy: -123.384685 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -29.204 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -352.991555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.991555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.223530 (E_RNA) where: Base-Base interactions energy: -245.866 where: short stacking energy: -108.680 Base-Backbone interact. energy: -0.272 local terms energy: -107.084895 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -21.663 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -336.230943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.230943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.314700 (E_RNA) where: Base-Base interactions energy: -231.627 where: short stacking energy: -98.509 Base-Backbone interact. energy: 0.208 local terms energy: -104.895986 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -454.779447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.779447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.271755 (E_RNA) where: Base-Base interactions energy: -318.366 where: short stacking energy: -123.907 Base-Backbone interact. energy: -0.408 local terms energy: -137.497841 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -462.068357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.068357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.077406 (E_RNA) where: Base-Base interactions energy: -317.868 where: short stacking energy: -124.009 Base-Backbone interact. energy: -0.248 local terms energy: -143.962168 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.009 (S_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: -441.893430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.893430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.987368 (E_RNA) where: Base-Base interactions energy: -304.691 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.477 local terms energy: -136.819201 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -38.748 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -399.878570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.878570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.136330 (E_RNA) where: Base-Base interactions energy: -261.095 where: short stacking energy: -115.068 Base-Backbone interact. energy: -0.907 local terms energy: -138.133743 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -29.490 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -398.140750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.140750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.455959 (E_RNA) where: Base-Base interactions energy: -270.463 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.785 local terms energy: -127.208008 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -30.270 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: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -373.850244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.850244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.900165 (E_RNA) where: Base-Base interactions energy: -255.664 where: short stacking energy: -112.102 Base-Backbone interact. energy: -0.704 local terms energy: -117.531458 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.050 (S_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: 172 Temperature: 1.200000 Total energy: -356.168199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.168199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.872735 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.592 local terms energy: -114.060599 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -25.046 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -349.914617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.914617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.971856 (E_RNA) where: Base-Base interactions energy: -227.124 where: short stacking energy: -93.698 Base-Backbone interact. energy: -0.630 local terms energy: -122.217997 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -23.870 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -341.079106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.079106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.570060 (E_RNA) where: Base-Base interactions energy: -240.223 where: short stacking energy: -100.074 Base-Backbone interact. energy: -0.128 local terms energy: -101.219346 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -21.934 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: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -331.825013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.825013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.920873 (E_RNA) where: Base-Base interactions energy: -231.083 where: short stacking energy: -99.826 Base-Backbone interact. energy: 0.955 local terms energy: -101.793022 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -26.626 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -456.553538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.553538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.938212 (E_RNA) where: Base-Base interactions energy: -331.667 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.566 local terms energy: -125.705179 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -28.399 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: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -442.721002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.721002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.914923 (E_RNA) where: Base-Base interactions energy: -305.150 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.444 local terms energy: -137.320635 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -34.520 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -443.192189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.192189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.638550 (E_RNA) where: Base-Base interactions energy: -302.974 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.710 local terms energy: -139.954303 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -36.966 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -402.860050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.860050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.873001 (E_RNA) where: Base-Base interactions energy: -287.220 where: short stacking energy: -125.183 Base-Backbone interact. energy: -1.324 local terms energy: -114.329240 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -393.596710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.596710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.786493 (E_RNA) where: Base-Base interactions energy: -270.360 where: short stacking energy: -111.526 Base-Backbone interact. energy: 1.226 local terms energy: -124.652683 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -30.560 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -376.307159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.307159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.455382 (E_RNA) where: Base-Base interactions energy: -252.931 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.113 local terms energy: -123.410831 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -28.163 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: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -353.861619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.861619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.032574 (E_RNA) where: Base-Base interactions energy: -246.148 where: short stacking energy: -104.178 Base-Backbone interact. energy: 0.160 local terms energy: -108.045145 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -22.691 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: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -358.444633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.444633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.571273 (E_RNA) where: Base-Base interactions energy: -242.478 where: short stacking energy: -96.335 Base-Backbone interact. energy: -0.215 local terms energy: -115.878431 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -31.656 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: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -327.804194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.804194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.941745 (E_RNA) where: Base-Base interactions energy: -222.964 where: short stacking energy: -102.092 Base-Backbone interact. energy: -1.084 local terms energy: -103.893690 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -293.866707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.866707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.540744 (E_RNA) where: Base-Base interactions energy: -203.808 where: short stacking energy: -89.217 Base-Backbone interact. energy: -0.733 local terms energy: -91.999033 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -464.416822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.416822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.680098 (E_RNA) where: Base-Base interactions energy: -325.581 where: short stacking energy: -135.552 Base-Backbone interact. energy: 0.128 local terms energy: -139.227145 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -32.496 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: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -460.166289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.166289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.727561 (E_RNA) where: Base-Base interactions energy: -320.133 where: short stacking energy: -127.514 Base-Backbone interact. energy: 0.690 local terms energy: -142.284680 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -447.812144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.812144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.028328 (E_RNA) where: Base-Base interactions energy: -316.127 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.399 local terms energy: -131.503000 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -32.928 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: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -394.506232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.506232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.926743 (E_RNA) where: Base-Base interactions energy: -262.734 where: short stacking energy: -113.048 Base-Backbone interact. energy: -0.601 local terms energy: -131.591512 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -32.890 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -378.550623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.550623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.778349 (E_RNA) where: Base-Base interactions energy: -257.998 where: short stacking energy: -103.969 Base-Backbone interact. energy: -0.024 local terms energy: -120.756230 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -28.343 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: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -405.516381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.516381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.927881 (E_RNA) where: Base-Base interactions energy: -273.251 where: short stacking energy: -121.578 Base-Backbone interact. energy: -0.520 local terms energy: -132.156739 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -36.497 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -371.885085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.885085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.155283 (E_RNA) where: Base-Base interactions energy: -255.385 where: short stacking energy: -104.515 Base-Backbone interact. energy: -0.457 local terms energy: -116.313201 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -27.333 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: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -359.397926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.397926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.516301 (E_RNA) where: Base-Base interactions energy: -241.489 where: short stacking energy: -103.231 Base-Backbone interact. energy: -0.092 local terms energy: -117.935430 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.118 (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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -344.518049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.518049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.857609 (E_RNA) where: Base-Base interactions energy: -226.280 where: short stacking energy: -93.095 Base-Backbone interact. energy: -0.565 local terms energy: -118.012094 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -29.850 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -309.961673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.961673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.751364 (E_RNA) where: Base-Base interactions energy: -206.343 where: short stacking energy: -80.164 Base-Backbone interact. energy: -0.060 local terms energy: -104.348303 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -23.380 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: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -468.899789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.899789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.088879 (E_RNA) where: Base-Base interactions energy: -316.596 where: short stacking energy: -130.903 Base-Backbone interact. energy: -0.439 local terms energy: -152.054383 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -39.359 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -455.365917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.365917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.467622 (E_RNA) where: Base-Base interactions energy: -313.928 where: short stacking energy: -125.189 Base-Backbone interact. energy: -0.297 local terms energy: -141.242392 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -35.025 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: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -460.559126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.559126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.984073 (E_RNA) where: Base-Base interactions energy: -331.656 where: short stacking energy: -126.541 Base-Backbone interact. energy: -0.189 local terms energy: -129.139517 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -28.870 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -390.602844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.602844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.698127 (E_RNA) where: Base-Base interactions energy: -254.185 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.559 local terms energy: -135.954014 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -37.071 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -382.999677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.999677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.344840 (E_RNA) where: Base-Base interactions energy: -258.610 where: short stacking energy: -111.105 Base-Backbone interact. energy: -1.024 local terms energy: -123.711739 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -29.520 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -378.706658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.706658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.659146 (E_RNA) where: Base-Base interactions energy: -250.284 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.133 local terms energy: -129.242134 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -374.279088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.279088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.593879 (E_RNA) where: Base-Base interactions energy: -259.244 where: short stacking energy: -112.523 Base-Backbone interact. energy: -0.080 local terms energy: -115.269582 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -28.522 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: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -353.763241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.763241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.190441 (E_RNA) where: Base-Base interactions energy: -231.992 where: short stacking energy: -96.173 Base-Backbone interact. energy: -0.798 local terms energy: -121.400854 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -24.650 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: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -355.961027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.961027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.439123 (E_RNA) where: Base-Base interactions energy: -237.985 where: short stacking energy: -112.528 Base-Backbone interact. energy: 0.383 local terms energy: -118.837136 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -24.691 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -341.829562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.829562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.546822 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -98.675 Base-Backbone interact. energy: -0.096 local terms energy: -112.635349 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -26.276 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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -475.247716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.247716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.307862 (E_RNA) where: Base-Base interactions energy: -325.321 where: short stacking energy: -133.184 Base-Backbone interact. energy: -0.238 local terms energy: -149.749175 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -41.366 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -465.072035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.072035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.132585 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.887 local terms energy: -136.234559 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -455.665507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.665507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.675585 (E_RNA) where: Base-Base interactions energy: -325.861 where: short stacking energy: -118.015 Base-Backbone interact. energy: -0.881 local terms energy: -130.933649 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -387.871662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.871662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.339784 (E_RNA) where: Base-Base interactions energy: -255.470 where: short stacking energy: -118.464 Base-Backbone interact. energy: -0.361 local terms energy: -132.509248 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -35.215 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -372.029703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.029703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.155039 (E_RNA) where: Base-Base interactions energy: -254.137 where: short stacking energy: -97.631 Base-Backbone interact. energy: 0.292 local terms energy: -118.310030 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -21.740 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: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -383.151229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.151229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.250555 (E_RNA) where: Base-Base interactions energy: -253.548 where: short stacking energy: -115.975 Base-Backbone interact. energy: -0.125 local terms energy: -129.576964 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.099 (S_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: 176 Temperature: 1.200000 Total energy: -370.256910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.256910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.344015 (E_RNA) where: Base-Base interactions energy: -252.160 where: short stacking energy: -109.912 Base-Backbone interact. energy: 0.083 local terms energy: -118.267683 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.087 (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: 176 Temperature: 1.250000 Total energy: -355.975324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.975324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.328046 (E_RNA) where: Base-Base interactions energy: -244.494 where: short stacking energy: -106.793 Base-Backbone interact. energy: 0.453 local terms energy: -112.286653 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -24.400 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: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -342.305537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.305537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.629139 (E_RNA) where: Base-Base interactions energy: -231.051 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.296 local terms energy: -111.282536 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -25.170 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: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -337.451287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.451287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.499253 (E_RNA) where: Base-Base interactions energy: -233.774 where: short stacking energy: -98.330 Base-Backbone interact. energy: -0.044 local terms energy: -103.680949 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -29.910 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -462.155819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.155819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.236875 (E_RNA) where: Base-Base interactions energy: -330.131 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.653 local terms energy: -131.452289 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.081 (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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -454.553115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.553115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.663602 (E_RNA) where: Base-Base interactions energy: -325.250 where: short stacking energy: -129.558 Base-Backbone interact. energy: -0.299 local terms energy: -130.114130 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -448.751616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.751616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.876730 (E_RNA) where: Base-Base interactions energy: -311.793 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.167 local terms energy: -136.916423 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -37.957 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: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -391.920130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.920130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.153615 (E_RNA) where: Base-Base interactions energy: -262.746 where: short stacking energy: -99.201 Base-Backbone interact. energy: -0.173 local terms energy: -129.234209 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -27.558 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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -386.580471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.580471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.867696 (E_RNA) where: Base-Base interactions energy: -271.258 where: short stacking energy: -119.166 Base-Backbone interact. energy: -0.394 local terms energy: -115.215980 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -32.256 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -360.143215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.143215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.394087 (E_RNA) where: Base-Base interactions energy: -241.209 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.137 local terms energy: -119.048045 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -28.962 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: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -376.145879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.145879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.512905 (E_RNA) where: Base-Base interactions energy: -254.396 where: short stacking energy: -119.125 Base-Backbone interact. energy: -0.202 local terms energy: -121.914799 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -29.362 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: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -351.142592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.142592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.430116 (E_RNA) where: Base-Base interactions energy: -228.417 where: short stacking energy: -93.178 Base-Backbone interact. energy: 2.101 local terms energy: -125.113978 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -27.278 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: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -353.574188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.574188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.770099 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -102.356 Base-Backbone interact. energy: -0.015 local terms energy: -109.313325 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -23.976 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: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -320.310884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.310884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.399141 (E_RNA) where: Base-Base interactions energy: -215.435 where: short stacking energy: -87.937 Base-Backbone interact. energy: -0.523 local terms energy: -104.440891 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.088 (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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -468.784390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.784390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.908618 (E_RNA) where: Base-Base interactions energy: -326.355 where: short stacking energy: -131.068 Base-Backbone interact. energy: -0.789 local terms energy: -141.764077 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -38.614 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -451.225174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.225174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.428807 (E_RNA) where: Base-Base interactions energy: -324.292 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.147 local terms energy: -128.989027 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -28.684 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: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -452.865720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.865720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.349543 (E_RNA) where: Base-Base interactions energy: -311.037 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.518 local terms energy: -141.794670 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -36.037 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -407.179044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.179044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.358785 (E_RNA) where: Base-Base interactions energy: -284.476 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.383 local terms energy: -122.499658 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -34.240 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -374.725406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.725406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.840932 (E_RNA) where: Base-Base interactions energy: -252.083 where: short stacking energy: -102.839 Base-Backbone interact. energy: -0.094 local terms energy: -122.663371 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -372.541106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.541106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.607417 (E_RNA) where: Base-Base interactions energy: -256.865 where: short stacking energy: -111.880 Base-Backbone interact. energy: -0.886 local terms energy: -114.857234 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -353.185360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.185360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.726692 (E_RNA) where: Base-Base interactions energy: -232.231 where: short stacking energy: -98.630 Base-Backbone interact. energy: 0.145 local terms energy: -121.640770 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -27.448 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -346.199826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.199826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.399843 (E_RNA) where: Base-Base interactions energy: -226.001 where: short stacking energy: -92.268 Base-Backbone interact. energy: 1.361 local terms energy: -121.760065 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -25.581 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: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -328.762765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.762765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.943071 (E_RNA) where: Base-Base interactions energy: -233.398 where: short stacking energy: -101.878 Base-Backbone interact. energy: 0.273 local terms energy: -95.817863 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -23.345 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: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -302.889842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.889842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.064039 (E_RNA) where: Base-Base interactions energy: -206.382 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.221 local terms energy: -96.461064 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -12.724 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -473.095028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.095028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.368082 (E_RNA) where: Base-Base interactions energy: -325.836 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.074 local terms energy: -147.457588 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -40.911 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -462.358199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.358199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.757966 (E_RNA) where: Base-Base interactions energy: -332.488 where: short stacking energy: -129.579 Base-Backbone interact. energy: 1.064 local terms energy: -132.334358 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -442.823251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.823251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.928418 (E_RNA) where: Base-Base interactions energy: -298.375 where: short stacking energy: -126.019 Base-Backbone interact. energy: -0.119 local terms energy: -144.435237 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -383.974805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.974805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.033910 (E_RNA) where: Base-Base interactions energy: -259.305 where: short stacking energy: -109.980 Base-Backbone interact. energy: -0.805 local terms energy: -123.923827 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -417.950216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.950216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.360070 (E_RNA) where: Base-Base interactions energy: -287.794 where: short stacking energy: -115.396 Base-Backbone interact. energy: -0.003 local terms energy: -130.563230 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -32.820 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -378.938043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.938043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.418748 (E_RNA) where: Base-Base interactions energy: -246.835 where: short stacking energy: -100.885 Base-Backbone interact. energy: -1.158 local terms energy: -131.425373 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -28.296 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -349.305903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.305903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.425385 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -92.698 Base-Backbone interact. energy: -0.360 local terms energy: -112.710880 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -349.637565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.637565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.272691 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -96.838 Base-Backbone interact. energy: 0.540 local terms energy: -116.228636 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -347.101359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.101359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.237055 (E_RNA) where: Base-Base interactions energy: -233.031 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.328 local terms energy: -113.878143 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -27.409 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -275.990521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.990521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.744362 (E_RNA) where: Base-Base interactions energy: -176.987 where: short stacking energy: -73.919 Base-Backbone interact. energy: -0.127 local terms energy: -100.630873 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -468.741350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.741350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.911058 (E_RNA) where: Base-Base interactions energy: -331.393 where: short stacking energy: -141.303 Base-Backbone interact. energy: 0.250 local terms energy: -137.768782 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -40.784 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: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -460.784695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.784695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.939311 (E_RNA) where: Base-Base interactions energy: -319.906 where: short stacking energy: -122.196 Base-Backbone interact. energy: -2.156 local terms energy: -139.876809 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -444.235377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.235377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.594606 (E_RNA) where: Base-Base interactions energy: -311.784 where: short stacking energy: -125.328 Base-Backbone interact. energy: -0.192 local terms energy: -132.618000 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -34.097 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: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -395.333636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.333636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.632575 (E_RNA) where: Base-Base interactions energy: -260.292 where: short stacking energy: -114.149 Base-Backbone interact. energy: -1.181 local terms energy: -134.159664 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -31.034 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -403.767274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.767274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.871264 (E_RNA) where: Base-Base interactions energy: -277.513 where: short stacking energy: -109.589 Base-Backbone interact. energy: -0.303 local terms energy: -126.055437 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -28.762 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -374.354253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.354253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.443468 (E_RNA) where: Base-Base interactions energy: -256.661 where: short stacking energy: -101.034 Base-Backbone interact. energy: -0.570 local terms energy: -117.212785 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -355.393467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.393467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.563583 (E_RNA) where: Base-Base interactions energy: -242.211 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.196 local terms energy: -113.156020 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -25.722 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -356.795425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.795425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.482301 (E_RNA) where: Base-Base interactions energy: -241.337 where: short stacking energy: -95.874 Base-Backbone interact. energy: -0.302 local terms energy: -115.843725 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -23.207 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: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -334.802935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.802935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.164025 (E_RNA) where: Base-Base interactions energy: -228.304 where: short stacking energy: -92.711 Base-Backbone interact. energy: -0.622 local terms energy: -106.238203 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -318.956674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.956674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.569082 (E_RNA) where: Base-Base interactions energy: -223.693 where: short stacking energy: -79.641 Base-Backbone interact. energy: -1.067 local terms energy: -94.809267 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -24.537 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -461.206980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.206980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.206980 (E_RNA) where: Base-Base interactions energy: -324.489 where: short stacking energy: -130.861 Base-Backbone interact. energy: -0.302 local terms energy: -136.415864 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -455.346715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.346715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.425012 (E_RNA) where: Base-Base interactions energy: -317.032 where: short stacking energy: -131.287 Base-Backbone interact. energy: 0.581 local terms energy: -138.974270 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -37.533 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -445.422646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.422646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.796566 (E_RNA) where: Base-Base interactions energy: -307.853 where: short stacking energy: -118.147 Base-Backbone interact. energy: -0.598 local terms energy: -137.346160 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -32.438 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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -386.653271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.653271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.738258 (E_RNA) where: Base-Base interactions energy: -268.766 where: short stacking energy: -118.103 Base-Backbone interact. energy: -0.443 local terms energy: -117.528405 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -35.132 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: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -367.514520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.514520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.877228 (E_RNA) where: Base-Base interactions energy: -241.405 where: short stacking energy: -102.476 Base-Backbone interact. energy: -0.386 local terms energy: -126.085725 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -26.876 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -361.539740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.539740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.791315 (E_RNA) where: Base-Base interactions energy: -241.351 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.479 local terms energy: -119.960936 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -26.786 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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -371.844963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.844963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.182233 (E_RNA) where: Base-Base interactions energy: -260.225 where: short stacking energy: -115.762 Base-Backbone interact. energy: -0.681 local terms energy: -111.276380 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -31.846 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: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -351.537215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.537215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.268425 (E_RNA) where: Base-Base interactions energy: -234.111 where: short stacking energy: -105.802 Base-Backbone interact. energy: -0.117 local terms energy: -118.040078 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -27.786 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -328.811834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.811834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.953017 (E_RNA) where: Base-Base interactions energy: -224.994 where: short stacking energy: -92.840 Base-Backbone interact. energy: -0.864 local terms energy: -103.095904 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -21.697 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -329.607161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.607161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.726709 (E_RNA) where: Base-Base interactions energy: -225.282 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.084 local terms energy: -104.360808 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -19.609 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -457.061325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.061325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.124581 (E_RNA) where: Base-Base interactions energy: -322.130 where: short stacking energy: -128.021 Base-Backbone interact. energy: -1.092 local terms energy: -133.902607 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -460.603154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.603154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.761827 (E_RNA) where: Base-Base interactions energy: -318.475 where: short stacking energy: -126.584 Base-Backbone interact. energy: -0.755 local terms energy: -141.531809 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -39.689 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -452.875419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.875419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.887449 (E_RNA) where: Base-Base interactions energy: -324.795 where: short stacking energy: -120.967 Base-Backbone interact. energy: -1.282 local terms energy: -128.810499 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -388.845116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.845116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.316849 (E_RNA) where: Base-Base interactions energy: -262.988 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.663 local terms energy: -125.665932 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -30.575 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: 182 Temperature: 1.100000 Total energy: -372.488628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.488628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.811654 (E_RNA) where: Base-Base interactions energy: -251.713 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.781 local terms energy: -120.317715 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -24.570 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: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -360.604131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.604131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.846932 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -103.009 Base-Backbone interact. energy: -0.074 local terms energy: -114.530200 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -31.766 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: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -366.888759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.888759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.092709 (E_RNA) where: Base-Base interactions energy: -256.190 where: short stacking energy: -104.334 Base-Backbone interact. energy: 0.922 local terms energy: -111.825324 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -23.290 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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -349.734953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.734953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.858404 (E_RNA) where: Base-Base interactions energy: -233.824 where: short stacking energy: -96.231 Base-Backbone interact. energy: 0.650 local terms energy: -116.684065 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -345.537670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.537670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.966015 (E_RNA) where: Base-Base interactions energy: -227.791 where: short stacking energy: -96.361 Base-Backbone interact. energy: -0.264 local terms energy: -117.910937 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -24.220 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -315.838787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.838787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.552558 (E_RNA) where: Base-Base interactions energy: -230.509 where: short stacking energy: -100.796 Base-Backbone interact. energy: -0.379 local terms energy: -85.664771 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -458.660693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.660693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.991623 (E_RNA) where: Base-Base interactions energy: -323.938 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.797 local terms energy: -134.256699 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -462.713139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.713139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.637234 (E_RNA) where: Base-Base interactions energy: -323.914 where: short stacking energy: -124.312 Base-Backbone interact. energy: -1.229 local terms energy: -138.494643 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -30.396 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -447.955716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.955716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.177022 (E_RNA) where: Base-Base interactions energy: -309.787 where: short stacking energy: -139.754 Base-Backbone interact. energy: -1.704 local terms energy: -136.685401 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -39.736 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -381.374617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.374617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.572273 (E_RNA) where: Base-Base interactions energy: -261.283 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.087 local terms energy: -120.202282 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -32.539 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -381.836889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.836889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.370498 (E_RNA) where: Base-Base interactions energy: -251.569 where: short stacking energy: -102.797 Base-Backbone interact. energy: -0.158 local terms energy: -130.644013 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -26.806 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: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -372.263025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.263025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.489142 (E_RNA) where: Base-Base interactions energy: -247.811 where: short stacking energy: -105.728 Base-Backbone interact. energy: 0.445 local terms energy: -125.123366 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -29.390 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -363.924623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.924623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.085761 (E_RNA) where: Base-Base interactions energy: -256.505 where: short stacking energy: -102.199 Base-Backbone interact. energy: -0.320 local terms energy: -107.260284 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -23.520 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -358.751703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.751703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.969428 (E_RNA) where: Base-Base interactions energy: -242.593 where: short stacking energy: -105.710 Base-Backbone interact. energy: -1.304 local terms energy: -115.073002 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -28.127 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: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -355.735823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.735823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.829318 (E_RNA) where: Base-Base interactions energy: -235.544 where: short stacking energy: -94.315 Base-Backbone interact. energy: -0.371 local terms energy: -119.914477 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -36.161 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -331.656872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.656872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.763195 (E_RNA) where: Base-Base interactions energy: -229.620 where: short stacking energy: -95.454 Base-Backbone interact. energy: -0.566 local terms energy: -101.576893 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.106 (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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -466.522885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.522885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.006463 (E_RNA) where: Base-Base interactions energy: -333.397 where: short stacking energy: -128.915 Base-Backbone interact. energy: -0.345 local terms energy: -134.265012 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -453.122048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.122048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.441506 (E_RNA) where: Base-Base interactions energy: -325.498 where: short stacking energy: -130.293 Base-Backbone interact. energy: 0.546 local terms energy: -128.489165 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -35.833 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -450.038272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.038272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.579576 (E_RNA) where: Base-Base interactions energy: -309.731 where: short stacking energy: -127.658 Base-Backbone interact. energy: -0.773 local terms energy: -140.075556 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -388.716319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.716319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.841749 (E_RNA) where: Base-Base interactions energy: -257.326 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.779 local terms energy: -130.737220 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -28.240 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: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -360.854594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.854594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.971420 (E_RNA) where: Base-Base interactions energy: -245.002 where: short stacking energy: -106.369 Base-Backbone interact. energy: -0.911 local terms energy: -115.058964 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -354.674656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.674656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.585764 (E_RNA) where: Base-Base interactions energy: -234.573 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.320 local terms energy: -120.692954 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -25.646 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: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -366.455776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.455776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.534512 (E_RNA) where: Base-Base interactions energy: -251.906 where: short stacking energy: -103.866 Base-Backbone interact. energy: -0.926 local terms energy: -113.702380 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. 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: -353.683160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.683160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.854587 (E_RNA) where: Base-Base interactions energy: -231.277 where: short stacking energy: -94.399 Base-Backbone interact. energy: -0.257 local terms energy: -122.320234 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -24.068 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -339.433401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.433401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.680234 (E_RNA) where: Base-Base interactions energy: -242.672 where: short stacking energy: -98.743 Base-Backbone interact. energy: -0.799 local terms energy: -96.209238 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -23.046 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -336.596621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.596621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.689551 (E_RNA) where: Base-Base interactions energy: -228.676 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.461 local terms energy: -107.552750 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -21.655 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -458.020784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.020784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.234750 (E_RNA) where: Base-Base interactions energy: -324.511 where: short stacking energy: -130.562 Base-Backbone interact. energy: -0.322 local terms energy: -133.401069 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -464.727424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.727424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.758196 (E_RNA) where: Base-Base interactions energy: -322.740 where: short stacking energy: -134.838 Base-Backbone interact. energy: -0.258 local terms energy: -141.760728 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -447.508550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.508550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.644829 (E_RNA) where: Base-Base interactions energy: -307.415 where: short stacking energy: -124.705 Base-Backbone interact. energy: -0.175 local terms energy: -140.054208 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -37.158 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -386.105051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.105051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.153631 (E_RNA) where: Base-Base interactions energy: -259.412 where: short stacking energy: -101.112 Base-Backbone interact. energy: -0.307 local terms energy: -126.434574 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -383.818247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.818247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.155172 (E_RNA) where: Base-Base interactions energy: -253.826 where: short stacking energy: -105.510 Base-Backbone interact. energy: -1.228 local terms energy: -129.100549 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -27.466 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -361.672794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.672794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.916963 (E_RNA) where: Base-Base interactions energy: -245.627 where: short stacking energy: -107.097 Base-Backbone interact. energy: 0.993 local terms energy: -117.283544 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -28.191 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: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -384.174312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.174312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.356974 (E_RNA) where: Base-Base interactions energy: -254.577 where: short stacking energy: -111.428 Base-Backbone interact. energy: -0.107 local terms energy: -129.672755 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -32.080 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -354.176389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.176389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.347903 (E_RNA) where: Base-Base interactions energy: -236.293 where: short stacking energy: -96.509 Base-Backbone interact. energy: 1.014 local terms energy: -119.068722 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -31.232 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: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -356.674482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.674482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.878669 (E_RNA) where: Base-Base interactions energy: -240.024 where: short stacking energy: -102.150 Base-Backbone interact. energy: 0.095 local terms energy: -116.949688 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -24.598 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: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -346.962104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.962104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.112849 (E_RNA) where: Base-Base interactions energy: -237.811 where: short stacking energy: -96.534 Base-Backbone interact. energy: -0.243 local terms energy: -109.058380 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -26.793 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: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -461.147263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.147263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.356946 (E_RNA) where: Base-Base interactions energy: -325.575 where: short stacking energy: -125.716 Base-Backbone interact. energy: -0.877 local terms energy: -134.905159 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -38.435 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -437.982003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.982003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.301191 (E_RNA) where: Base-Base interactions energy: -307.171 where: short stacking energy: -130.770 Base-Backbone interact. energy: 0.231 local terms energy: -131.361277 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -33.110 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -441.640179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.640179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.816896 (E_RNA) where: Base-Base interactions energy: -310.731 where: short stacking energy: -120.486 Base-Backbone interact. energy: 0.945 local terms energy: -132.030126 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -33.115 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: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -389.703130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.703130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.814272 (E_RNA) where: Base-Base interactions energy: -260.681 where: short stacking energy: -102.591 Base-Backbone interact. energy: -0.734 local terms energy: -128.398982 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -30.406 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: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -377.601938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.601938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.944235 (E_RNA) where: Base-Base interactions energy: -260.839 where: short stacking energy: -119.594 Base-Backbone interact. energy: 3.135 local terms energy: -120.240561 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -27.476 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: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -372.643678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.643678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.853596 (E_RNA) where: Base-Base interactions energy: -255.957 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.799 local terms energy: -116.097029 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -28.155 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -369.065743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.065743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.166220 (E_RNA) where: Base-Base interactions energy: -253.453 where: short stacking energy: -100.285 Base-Backbone interact. energy: -0.701 local terms energy: -115.012146 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -352.625937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.625937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.709311 (E_RNA) where: Base-Base interactions energy: -236.612 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.063 local terms energy: -116.034086 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -341.920726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.920726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.942771 (E_RNA) where: Base-Base interactions energy: -242.288 where: short stacking energy: -102.344 Base-Backbone interact. energy: -0.432 local terms energy: -99.223271 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.022 (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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -341.725802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.725802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.846422 (E_RNA) where: Base-Base interactions energy: -232.877 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.116 local terms energy: -108.852932 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -24.058 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -466.111534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.111534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.234179 (E_RNA) where: Base-Base interactions energy: -326.495 where: short stacking energy: -133.521 Base-Backbone interact. energy: 0.308 local terms energy: -140.047666 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -455.981745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.981745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.105375 (E_RNA) where: Base-Base interactions energy: -322.331 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.649 local terms energy: -133.125184 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -36.545 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -428.433815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.433815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.392369 (E_RNA) where: Base-Base interactions energy: -303.890 where: short stacking energy: -124.342 Base-Backbone interact. energy: -1.049 local terms energy: -124.453351 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -30.775 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: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -387.748359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.748359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.820724 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -119.565 Base-Backbone interact. energy: -0.190 local terms energy: -124.602174 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -25.525 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: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -385.343959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.343959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.998622 (E_RNA) where: Base-Base interactions energy: -245.925 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.323 local terms energy: -139.750011 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -32.685 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: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -368.892635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.892635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.077133 (E_RNA) where: Base-Base interactions energy: -256.600 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.276 local terms energy: -112.201264 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -27.409 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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -357.334665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.334665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.849459 (E_RNA) where: Base-Base interactions energy: -230.949 where: short stacking energy: -98.917 Base-Backbone interact. energy: -1.006 local terms energy: -125.895262 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -367.517441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.517441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.641948 (E_RNA) where: Base-Base interactions energy: -253.786 where: short stacking energy: -99.321 Base-Backbone interact. energy: -0.396 local terms energy: -113.460214 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -27.415 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: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -350.725593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.725593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.824181 (E_RNA) where: Base-Base interactions energy: -241.079 where: short stacking energy: -97.108 Base-Backbone interact. energy: -1.499 local terms energy: -108.245955 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -347.464963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.464963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.647962 (E_RNA) where: Base-Base interactions energy: -239.423 where: short stacking energy: -100.939 Base-Backbone interact. energy: -0.179 local terms energy: -108.045916 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -26.721 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -456.677638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.677638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.833922 (E_RNA) where: Base-Base interactions energy: -321.382 where: short stacking energy: -128.473 Base-Backbone interact. energy: 1.273 local terms energy: -136.724930 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.612 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: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -454.107214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.107214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.209300 (E_RNA) where: Base-Base interactions energy: -313.147 where: short stacking energy: -133.346 Base-Backbone interact. energy: 0.653 local terms energy: -141.714735 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -38.110 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: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -445.474704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.474704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.546993 (E_RNA) where: Base-Base interactions energy: -315.439 where: short stacking energy: -113.249 Base-Backbone interact. energy: -1.687 local terms energy: -129.420814 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -385.776699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.776699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.883096 (E_RNA) where: Base-Base interactions energy: -257.468 where: short stacking energy: -104.435 Base-Backbone interact. energy: 1.720 local terms energy: -130.135233 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -385.737050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.737050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.927983 (E_RNA) where: Base-Base interactions energy: -257.197 where: short stacking energy: -112.720 Base-Backbone interact. energy: -1.083 local terms energy: -127.648137 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -31.513 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: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -389.494426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.494426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.653387 (E_RNA) where: Base-Base interactions energy: -265.048 where: short stacking energy: -121.212 Base-Backbone interact. energy: 0.137 local terms energy: -124.742653 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -379.818547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.818547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.961751 (E_RNA) where: Base-Base interactions energy: -253.572 where: short stacking energy: -118.590 Base-Backbone interact. energy: -0.031 local terms energy: -126.358922 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -30.611 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -368.479433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.479433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.553509 (E_RNA) where: Base-Base interactions energy: -249.635 where: short stacking energy: -111.493 Base-Backbone interact. energy: -0.542 local terms energy: -118.376501 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -327.565586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.565586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.735619 (E_RNA) where: Base-Base interactions energy: -229.499 where: short stacking energy: -91.999 Base-Backbone interact. energy: -0.197 local terms energy: -98.040239 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -20.354 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: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -341.803241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.803241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.034688 (E_RNA) where: Base-Base interactions energy: -228.663 where: short stacking energy: -97.022 Base-Backbone interact. energy: 0.159 local terms energy: -113.530642 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -24.657 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: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -465.577740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.577740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.641470 (E_RNA) where: Base-Base interactions energy: -326.358 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.578 local terms energy: -138.705482 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -460.050790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.050790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.179093 (E_RNA) where: Base-Base interactions energy: -306.553 where: short stacking energy: -128.265 Base-Backbone interact. energy: 0.579 local terms energy: -154.205440 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -42.162 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -440.438396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.438396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.985126 (E_RNA) where: Base-Base interactions energy: -326.552 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.647 local terms energy: -114.786009 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -400.504058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.504058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.632518 (E_RNA) where: Base-Base interactions energy: -259.050 where: short stacking energy: -111.912 Base-Backbone interact. energy: 1.488 local terms energy: -143.069995 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -36.966 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: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -393.591631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.591631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.709898 (E_RNA) where: Base-Base interactions energy: -265.354 where: short stacking energy: -124.454 Base-Backbone interact. energy: -0.474 local terms energy: -127.882616 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -377.777417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.777417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.107813 (E_RNA) where: Base-Base interactions energy: -257.320 where: short stacking energy: -114.700 Base-Backbone interact. energy: -0.451 local terms energy: -120.336530 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -34.754 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -374.258087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.258087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.814958 (E_RNA) where: Base-Base interactions energy: -251.325 where: short stacking energy: -109.952 Base-Backbone interact. energy: -0.247 local terms energy: -123.242695 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -359.335235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.335235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.372799 (E_RNA) where: Base-Base interactions energy: -239.499 where: short stacking energy: -104.775 Base-Backbone interact. energy: -0.711 local terms energy: -120.162378 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -352.076519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.076519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.543818 (E_RNA) where: Base-Base interactions energy: -238.817 where: short stacking energy: -100.782 Base-Backbone interact. energy: -0.970 local terms energy: -112.756818 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -25.784 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: 189 Temperature: 1.350000 Total energy: -345.688887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.688887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.781577 (E_RNA) where: Base-Base interactions energy: -228.856 where: short stacking energy: -95.986 Base-Backbone interact. energy: -1.503 local terms energy: -115.422659 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -27.569 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: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -463.381710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.381710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.630601 (E_RNA) where: Base-Base interactions energy: -321.284 where: short stacking energy: -126.722 Base-Backbone interact. energy: -0.235 local terms energy: -142.112113 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -35.579 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: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -465.069258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.069258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.109039 (E_RNA) where: Base-Base interactions energy: -325.084 where: short stacking energy: -132.068 Base-Backbone interact. energy: -0.765 local terms energy: -139.260521 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -444.761367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.761367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.919051 (E_RNA) where: Base-Base interactions energy: -321.505 where: short stacking energy: -128.277 Base-Backbone interact. energy: -0.466 local terms energy: -123.947942 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -30.549 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: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -393.490000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.490000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.500680 (E_RNA) where: Base-Base interactions energy: -263.120 where: short stacking energy: -113.520 Base-Backbone interact. energy: -0.181 local terms energy: -130.199729 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -380.742140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.742140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.871523 (E_RNA) where: Base-Base interactions energy: -263.865 where: short stacking energy: -106.081 Base-Backbone interact. energy: -1.654 local terms energy: -115.352005 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -368.669975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.669975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.839080 (E_RNA) where: Base-Base interactions energy: -243.663 where: short stacking energy: -105.774 Base-Backbone interact. energy: -0.156 local terms energy: -125.020313 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -27.779 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: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -358.859698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.859698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.283610 (E_RNA) where: Base-Base interactions energy: -244.534 where: short stacking energy: -110.995 Base-Backbone interact. energy: -0.323 local terms energy: -114.426783 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -29.380 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: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -361.489504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.489504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.641909 (E_RNA) where: Base-Base interactions energy: -238.350 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.370 local terms energy: -122.922181 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -24.444 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: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -339.990672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.990672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.270244 (E_RNA) where: Base-Base interactions energy: -222.974 where: short stacking energy: -92.971 Base-Backbone interact. energy: -0.455 local terms energy: -116.841328 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -25.257 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -309.787660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.787660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.857628 (E_RNA) where: Base-Base interactions energy: -210.384 where: short stacking energy: -82.905 Base-Backbone interact. energy: 1.824 local terms energy: -101.296933 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -18.925 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: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -460.878894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.878894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.095230 (E_RNA) where: Base-Base interactions energy: -312.856 where: short stacking energy: -131.450 Base-Backbone interact. energy: -1.562 local terms energy: -146.677149 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.869 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -461.874364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.874364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.934188 (E_RNA) where: Base-Base interactions energy: -310.396 where: short stacking energy: -124.981 Base-Backbone interact. energy: -1.536 local terms energy: -150.001801 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -39.152 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: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -437.513503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.513503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.100371 (E_RNA) where: Base-Base interactions energy: -319.861 where: short stacking energy: -129.304 Base-Backbone interact. energy: -0.627 local terms energy: -119.612421 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -395.906092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.906092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.276107 (E_RNA) where: Base-Base interactions energy: -265.322 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.345 local terms energy: -130.609057 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -29.884 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: 191 Temperature: 1.100000 Total energy: -378.980045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.980045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.193039 (E_RNA) where: Base-Base interactions energy: -256.854 where: short stacking energy: -112.541 Base-Backbone interact. energy: -0.155 local terms energy: -122.184252 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -27.605 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: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -369.716231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.716231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.089625 (E_RNA) where: Base-Base interactions energy: -246.316 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.091 local terms energy: -123.682136 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -31.304 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -378.247972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.247972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.321557 (E_RNA) where: Base-Base interactions energy: -259.584 where: short stacking energy: -113.380 Base-Backbone interact. energy: -0.025 local terms energy: -118.712245 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.074 (S_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: 191 Temperature: 1.250000 Total energy: -336.784505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.784505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.915336 (E_RNA) where: Base-Base interactions energy: -218.302 where: short stacking energy: -93.857 Base-Backbone interact. energy: -0.050 local terms energy: -118.563188 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -24.116 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -353.661976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.661976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.919809 (E_RNA) where: Base-Base interactions energy: -238.232 where: short stacking energy: -99.155 Base-Backbone interact. energy: 0.359 local terms energy: -116.046424 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -24.552 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: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -341.331441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.331441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.922639 (E_RNA) where: Base-Base interactions energy: -227.797 where: short stacking energy: -92.281 Base-Backbone interact. energy: -0.748 local terms energy: -113.378362 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -27.987 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: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -455.040081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.040081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.084506 (E_RNA) where: Base-Base interactions energy: -315.271 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.419 local terms energy: -139.394288 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -36.283 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -447.987172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.987172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.295992 (E_RNA) where: Base-Base interactions energy: -311.284 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.107 local terms energy: -136.905397 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -39.286 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: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -450.392640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.392640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.920107 (E_RNA) where: Base-Base interactions energy: -317.159 where: short stacking energy: -118.102 Base-Backbone interact. energy: -0.279 local terms energy: -134.482305 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -389.765737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.765737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.156933 (E_RNA) where: Base-Base interactions energy: -265.054 where: short stacking energy: -122.540 Base-Backbone interact. energy: 0.161 local terms energy: -125.264135 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -31.769 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: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -377.753998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.753998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.889322 (E_RNA) where: Base-Base interactions energy: -258.079 where: short stacking energy: -109.748 Base-Backbone interact. energy: 1.286 local terms energy: -121.096126 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -27.974 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -381.088358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.088358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.143752 (E_RNA) where: Base-Base interactions energy: -258.860 where: short stacking energy: -106.460 Base-Backbone interact. energy: -1.047 local terms energy: -121.237223 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -23.907 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: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -359.709749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.709749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.081223 (E_RNA) where: Base-Base interactions energy: -243.601 where: short stacking energy: -105.153 Base-Backbone interact. energy: 0.420 local terms energy: -116.899761 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -360.601570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.601570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.957732 (E_RNA) where: Base-Base interactions energy: -244.353 where: short stacking energy: -98.991 Base-Backbone interact. energy: 0.482 local terms energy: -117.086596 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -26.719 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -344.314800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.314800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.537443 (E_RNA) where: Base-Base interactions energy: -239.671 where: short stacking energy: -104.274 Base-Backbone interact. energy: -1.251 local terms energy: -103.615977 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -26.255 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: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -340.467298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.467298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.617348 (E_RNA) where: Base-Base interactions energy: -240.060 where: short stacking energy: -98.065 Base-Backbone interact. energy: -0.731 local terms energy: -99.826446 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -22.413 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: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -461.952070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.952070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.266166 (E_RNA) where: Base-Base interactions energy: -321.694 where: short stacking energy: -134.758 Base-Backbone interact. energy: 0.388 local terms energy: -140.959868 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -39.630 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: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -445.639290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.639290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.559496 (E_RNA) where: Base-Base interactions energy: -313.853 where: short stacking energy: -123.283 Base-Backbone interact. energy: -1.084 local terms energy: -133.622775 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -451.322200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.322200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.410261 (E_RNA) where: Base-Base interactions energy: -306.053 where: short stacking energy: -125.769 Base-Backbone interact. energy: -0.977 local terms energy: -144.380472 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -391.157905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.157905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.337700 (E_RNA) where: Base-Base interactions energy: -257.763 where: short stacking energy: -117.153 Base-Backbone interact. energy: -0.884 local terms energy: -132.690985 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -30.626 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -375.795756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.795756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.863821 (E_RNA) where: Base-Base interactions energy: -256.931 where: short stacking energy: -111.017 Base-Backbone interact. energy: 0.172 local terms energy: -119.105336 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -361.749690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.749690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.045791 (E_RNA) where: Base-Base interactions energy: -251.423 where: short stacking energy: -105.667 Base-Backbone interact. energy: 2.050 local terms energy: -112.673069 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -29.820 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -363.238522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.238522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.562789 (E_RNA) where: Base-Base interactions energy: -244.918 where: short stacking energy: -107.889 Base-Backbone interact. energy: -0.146 local terms energy: -118.498359 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -29.413 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: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -346.148114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.148114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.441484 (E_RNA) where: Base-Base interactions energy: -230.431 where: short stacking energy: -94.335 Base-Backbone interact. energy: -1.050 local terms energy: -114.959625 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -347.586131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.586131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.969364 (E_RNA) where: Base-Base interactions energy: -234.146 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.282 local terms energy: -113.541459 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -24.373 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -345.962197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.962197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.313342 (E_RNA) where: Base-Base interactions energy: -230.478 where: short stacking energy: -97.734 Base-Backbone interact. energy: -0.246 local terms energy: -115.589154 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -24.264 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: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -455.375019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.375019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.724456 (E_RNA) where: Base-Base interactions energy: -316.269 where: short stacking energy: -118.760 Base-Backbone interact. energy: -1.374 local terms energy: -139.081782 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -449.899503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.899503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.978007 (E_RNA) where: Base-Base interactions energy: -315.580 where: short stacking energy: -123.550 Base-Backbone interact. energy: -1.140 local terms energy: -133.257810 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -443.992723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.992723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.008353 (E_RNA) where: Base-Base interactions energy: -300.882 where: short stacking energy: -132.368 Base-Backbone interact. energy: 0.761 local terms energy: -143.887892 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -387.274776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.274776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.348843 (E_RNA) where: Base-Base interactions energy: -261.388 where: short stacking energy: -115.690 Base-Backbone interact. energy: -0.062 local terms energy: -125.898264 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -363.138044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.138044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.489009 (E_RNA) where: Base-Base interactions energy: -247.969 where: short stacking energy: -98.412 Base-Backbone interact. energy: -2.500 local terms energy: -113.020239 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -20.222 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: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -376.722914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.722914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.206959 (E_RNA) where: Base-Base interactions energy: -259.204 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.540 local terms energy: -117.463318 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -29.466 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -367.445416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.445416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.886047 (E_RNA) where: Base-Base interactions energy: -245.682 where: short stacking energy: -104.606 Base-Backbone interact. energy: -0.573 local terms energy: -121.631748 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -376.870710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.870710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.911427 (E_RNA) where: Base-Base interactions energy: -256.002 where: short stacking energy: -110.856 Base-Backbone interact. energy: 0.419 local terms energy: -121.328291 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -356.431529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.431529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.890048 (E_RNA) where: Base-Base interactions energy: -255.416 where: short stacking energy: -106.826 Base-Backbone interact. energy: -0.489 local terms energy: -100.984794 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -24.294 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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -330.755615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.755615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.954100 (E_RNA) where: Base-Base interactions energy: -219.274 where: short stacking energy: -93.172 Base-Backbone interact. energy: 1.078 local terms energy: -112.757710 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -23.638 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: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -467.765345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.765345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.907091 (E_RNA) where: Base-Base interactions energy: -332.187 where: short stacking energy: -135.800 Base-Backbone interact. energy: -1.487 local terms energy: -137.232764 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -454.602975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.602975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.624143 (E_RNA) where: Base-Base interactions energy: -312.458 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.411 local terms energy: -141.754586 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -452.076403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.076403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.272344 (E_RNA) where: Base-Base interactions energy: -308.904 where: short stacking energy: -120.018 Base-Backbone interact. energy: -0.895 local terms energy: -142.472859 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -40.086 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: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -372.460528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.460528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.834620 (E_RNA) where: Base-Base interactions energy: -252.562 where: short stacking energy: -113.637 Base-Backbone interact. energy: -0.423 local terms energy: -119.849448 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -378.335332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.335332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.739983 (E_RNA) where: Base-Base interactions energy: -256.768 where: short stacking energy: -107.341 Base-Backbone interact. energy: 0.007 local terms energy: -121.979409 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -31.817 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -364.468636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.468636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.581497 (E_RNA) where: Base-Base interactions energy: -242.904 where: short stacking energy: -100.147 Base-Backbone interact. energy: -0.542 local terms energy: -121.135566 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -28.673 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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -374.339195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.339195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.346070 (E_RNA) where: Base-Base interactions energy: -251.663 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.595 local terms energy: -122.088588 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.007 (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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -347.136134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.136134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.242665 (E_RNA) where: Base-Base interactions energy: -244.151 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.006 local terms energy: -103.085602 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -24.484 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: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -335.948637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.948637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.042045 (E_RNA) where: Base-Base interactions energy: -230.772 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.419 local terms energy: -104.850879 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -16.641 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: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -336.898044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.898044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.390477 (E_RNA) where: Base-Base interactions energy: -219.869 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.820 local terms energy: -116.701519 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -26.669 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: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -461.848136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.848136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.684113 (E_RNA) where: Base-Base interactions energy: -325.104 where: short stacking energy: -128.716 Base-Backbone interact. energy: -2.196 local terms energy: -135.384472 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -33.042 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -446.853063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.853063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.967062 (E_RNA) where: Base-Base interactions energy: -316.279 where: short stacking energy: -129.932 Base-Backbone interact. energy: -0.184 local terms energy: -130.504003 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -35.792 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: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -451.957251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.957251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.130147 (E_RNA) where: Base-Base interactions energy: -312.393 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.440 local terms energy: -139.296565 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -40.696 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -375.579202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.579202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.686257 (E_RNA) where: Base-Base interactions energy: -252.203 where: short stacking energy: -112.138 Base-Backbone interact. energy: -0.117 local terms energy: -123.366249 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -26.106 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -379.306843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.306843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.391646 (E_RNA) where: Base-Base interactions energy: -252.412 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.106 local terms energy: -126.873601 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -32.860 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: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -377.589040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.589040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.010634 (E_RNA) where: Base-Base interactions energy: -263.702 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.200 local terms energy: -114.108813 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -30.332 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: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -371.576311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.576311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899908 (E_RNA) where: Base-Base interactions energy: -254.888 where: short stacking energy: -105.185 Base-Backbone interact. energy: -0.125 local terms energy: -116.886591 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -22.730 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -344.960274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.960274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.696347 (E_RNA) where: Base-Base interactions energy: -231.148 where: short stacking energy: -109.828 Base-Backbone interact. energy: -0.190 local terms energy: -114.357862 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -337.244029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.244029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.879273 (E_RNA) where: Base-Base interactions energy: -235.300 where: short stacking energy: -93.792 Base-Backbone interact. energy: -0.136 local terms energy: -105.443256 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -293.883048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.883048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.414054 (E_RNA) where: Base-Base interactions energy: -200.857 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.851 local terms energy: -93.705778 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -457.184717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.184717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.031007 (E_RNA) where: Base-Base interactions energy: -324.276 where: short stacking energy: -129.090 Base-Backbone interact. energy: -0.314 local terms energy: -134.441018 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -33.392 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: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -460.652722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.833452 (E_RNA) where: Base-Base interactions energy: -322.674 where: short stacking energy: -124.319 Base-Backbone interact. energy: -0.531 local terms energy: -137.628290 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -34.749 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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -449.663024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.663024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.787181 (E_RNA) where: Base-Base interactions energy: -316.142 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.802 local terms energy: -132.843234 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -38.674 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: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -387.955625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.955625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.117121 (E_RNA) where: Base-Base interactions energy: -263.753 where: short stacking energy: -115.293 Base-Backbone interact. energy: 0.118 local terms energy: -124.482551 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -26.776 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: 197 Temperature: 1.100000 Total energy: -366.350974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.350974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.453106 (E_RNA) where: Base-Base interactions energy: -240.496 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.999 local terms energy: -124.958299 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -25.071 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -378.535184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.675765 (E_RNA) where: Base-Base interactions energy: -248.162 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.035 local terms energy: -130.478345 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -30.109 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: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -367.831895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.831895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.997232 (E_RNA) where: Base-Base interactions energy: -255.842 where: short stacking energy: -101.542 Base-Backbone interact. energy: -0.515 local terms energy: -111.640062 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -23.667 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -361.289446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.289446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.737957 (E_RNA) where: Base-Base interactions energy: -249.708 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.222 local terms energy: -111.807844 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -27.339 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -341.803208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.803208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.024760 (E_RNA) where: Base-Base interactions energy: -239.317 where: short stacking energy: -102.188 Base-Backbone interact. energy: 1.275 local terms energy: -103.982237 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -26.896 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: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -306.684679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.684679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.500580 (E_RNA) where: Base-Base interactions energy: -207.632 where: short stacking energy: -92.066 Base-Backbone interact. energy: -1.243 local terms energy: -98.625743 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -458.375570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.375570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.885646 (E_RNA) where: Base-Base interactions energy: -314.570 where: short stacking energy: -133.011 Base-Backbone interact. energy: -0.847 local terms energy: -143.468574 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -39.876 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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -453.839838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.839838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.911288 (E_RNA) where: Base-Base interactions energy: -312.950 where: short stacking energy: -123.942 Base-Backbone interact. energy: 2.227 local terms energy: -144.188330 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -35.138 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -448.399301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.399301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.414159 (E_RNA) where: Base-Base interactions energy: -306.188 where: short stacking energy: -117.794 Base-Backbone interact. energy: -0.298 local terms energy: -141.928082 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.015 (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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -373.168548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.168548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.376447 (E_RNA) where: Base-Base interactions energy: -253.098 where: short stacking energy: -106.919 Base-Backbone interact. energy: -0.134 local terms energy: -120.144852 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -26.478 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -372.712690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.712690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.868941 (E_RNA) where: Base-Base interactions energy: -246.724 where: short stacking energy: -108.210 Base-Backbone interact. energy: -0.341 local terms energy: -125.803322 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -28.313 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -374.013622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.013622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.148662 (E_RNA) where: Base-Base interactions energy: -248.068 where: short stacking energy: -112.793 Base-Backbone interact. energy: 0.081 local terms energy: -126.161157 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -33.175 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: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -367.620963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.620963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.667266 (E_RNA) where: Base-Base interactions energy: -241.366 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.788 local terms energy: -125.513077 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -352.486957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.486957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.958168 (E_RNA) where: Base-Base interactions energy: -231.519 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.221 local terms energy: -121.218392 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -25.605 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -339.259436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.259436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.682180 (E_RNA) where: Base-Base interactions energy: -233.127 where: short stacking energy: -97.419 Base-Backbone interact. energy: 0.703 local terms energy: -107.258597 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -24.155 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: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -335.724159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.724159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.942702 (E_RNA) where: Base-Base interactions energy: -226.988 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.103 local terms energy: -108.851977 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -24.893 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: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -467.006239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.006239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.160229 (E_RNA) where: Base-Base interactions energy: -318.657 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.087 local terms energy: -148.416576 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -37.466 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -456.720815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.720815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.788541 (E_RNA) where: Base-Base interactions energy: -329.961 where: short stacking energy: -122.867 Base-Backbone interact. energy: 2.242 local terms energy: -130.069234 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -443.274540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.274540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.438680 (E_RNA) where: Base-Base interactions energy: -299.536 where: short stacking energy: -124.010 Base-Backbone interact. energy: -0.279 local terms energy: -143.623734 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -39.030 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -397.093929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.093929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.113243 (E_RNA) where: Base-Base interactions energy: -261.494 where: short stacking energy: -120.325 Base-Backbone interact. energy: -0.112 local terms energy: -135.507176 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -374.941683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.941683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.250231 (E_RNA) where: Base-Base interactions energy: -254.146 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.555 local terms energy: -120.549180 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -25.408 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: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -352.196607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.196607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.362837 (E_RNA) where: Base-Base interactions energy: -233.158 where: short stacking energy: -92.239 Base-Backbone interact. energy: -0.413 local terms energy: -118.791710 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -22.182 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: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -362.555216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.555216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.747938 (E_RNA) where: Base-Base interactions energy: -251.352 where: short stacking energy: -103.679 Base-Backbone interact. energy: -0.005 local terms energy: -111.391204 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -29.069 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -346.410130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.410130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.559091 (E_RNA) where: Base-Base interactions energy: -225.477 where: short stacking energy: -89.513 Base-Backbone interact. energy: -0.235 local terms energy: -120.847370 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -331.045423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.045423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.562946 (E_RNA) where: Base-Base interactions energy: -212.454 where: short stacking energy: -91.033 Base-Backbone interact. energy: -0.681 local terms energy: -118.427788 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -28.314 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -336.801236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.801236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.443263 (E_RNA) where: Base-Base interactions energy: -221.325 where: short stacking energy: -87.990 Base-Backbone interact. energy: -0.633 local terms energy: -115.485359 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -22.645 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -462.580938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.580938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.110814 (E_RNA) where: Base-Base interactions energy: -326.896 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.366 local terms energy: -137.848877 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -459.491233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.491233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.684431 (E_RNA) where: Base-Base interactions energy: -319.034 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.861 local terms energy: -139.789525 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -37.814 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: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -444.089584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.089584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.169165 (E_RNA) where: Base-Base interactions energy: -302.454 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.663 local terms energy: -141.052323 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -393.685873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.685873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.971077 (E_RNA) where: Base-Base interactions energy: -262.558 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.245 local terms energy: -131.168439 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -35.212 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -370.912761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.912761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.026612 (E_RNA) where: Base-Base interactions energy: -249.356 where: short stacking energy: -105.768 Base-Backbone interact. energy: -0.051 local terms energy: -121.619183 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -30.897 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -366.422741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.422741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.483883 (E_RNA) where: Base-Base interactions energy: -250.081 where: short stacking energy: -104.869 Base-Backbone interact. energy: -0.528 local terms energy: -115.874400 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -344.629740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.629740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.924974 (E_RNA) where: Base-Base interactions energy: -233.555 where: short stacking energy: -91.958 Base-Backbone interact. energy: -0.791 local terms energy: -110.578265 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -16.284 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: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -362.639923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.639923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.018509 (E_RNA) where: Base-Base interactions energy: -238.721 where: short stacking energy: -102.893 Base-Backbone interact. energy: -0.162 local terms energy: -124.135891 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -25.759 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -351.557087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.557087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.869530 (E_RNA) where: Base-Base interactions energy: -239.406 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.168 local terms energy: -112.295547 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -24.529 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: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -347.043186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.043186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.257827 (E_RNA) where: Base-Base interactions energy: -227.301 where: short stacking energy: -90.751 Base-Backbone interact. energy: -1.344 local terms energy: -118.612995 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -24.017 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -462.440903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.440903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.848677 (E_RNA) where: Base-Base interactions energy: -327.521 where: short stacking energy: -128.481 Base-Backbone interact. energy: -0.492 local terms energy: -135.835410 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -445.731902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.731902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.904093 (E_RNA) where: Base-Base interactions energy: -308.176 where: short stacking energy: -125.302 Base-Backbone interact. energy: -1.236 local terms energy: -136.492099 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -39.472 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -447.891774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.891774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.025347 (E_RNA) where: Base-Base interactions energy: -307.110 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.487 local terms energy: -140.428511 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -35.602 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: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -380.789042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.789042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.082371 (E_RNA) where: Base-Base interactions energy: -253.693 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.411 local terms energy: -126.979097 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -30.478 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -384.091384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.091384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.186161 (E_RNA) where: Base-Base interactions energy: -256.697 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.371 local terms energy: -127.117711 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -29.386 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -378.750652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.750652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.844444 (E_RNA) where: Base-Base interactions energy: -254.113 where: short stacking energy: -112.455 Base-Backbone interact. energy: 1.845 local terms energy: -126.575836 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -32.586 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -367.049245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.049245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.201361 (E_RNA) where: Base-Base interactions energy: -247.575 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.098 local terms energy: -119.528340 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -32.446 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -349.876845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.876845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.516987 (E_RNA) where: Base-Base interactions energy: -220.457 where: short stacking energy: -98.718 Base-Backbone interact. energy: -0.416 local terms energy: -129.643696 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -33.408 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -359.249583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.249583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.690921 (E_RNA) where: Base-Base interactions energy: -238.365 where: short stacking energy: -103.181 Base-Backbone interact. energy: -0.661 local terms energy: -120.664818 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -25.033 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -339.966006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.966006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.558622 (E_RNA) where: Base-Base interactions energy: -226.357 where: short stacking energy: -93.784 Base-Backbone interact. energy: 1.536 local terms energy: -115.737526 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -25.855 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -459.147529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.147529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.292897 (E_RNA) where: Base-Base interactions energy: -319.794 where: short stacking energy: -126.559 Base-Backbone interact. energy: 1.514 local terms energy: -141.013233 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -37.771 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: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -456.591939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.591939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.584559 (E_RNA) where: Base-Base interactions energy: -322.994 where: short stacking energy: -123.122 Base-Backbone interact. energy: 0.893 local terms energy: -135.484484 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -455.908091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.908091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.061320 (E_RNA) where: Base-Base interactions energy: -324.980 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.484 local terms energy: -130.597586 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -404.810343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.810343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862749 (E_RNA) where: Base-Base interactions energy: -270.281 where: short stacking energy: -118.938 Base-Backbone interact. energy: -0.116 local terms energy: -134.465226 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -379.251576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.251576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.401422 (E_RNA) where: Base-Base interactions energy: -255.030 where: short stacking energy: -99.085 Base-Backbone interact. energy: -0.855 local terms energy: -123.516009 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -28.379 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: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -381.406234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.406234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.609000 (E_RNA) where: Base-Base interactions energy: -256.988 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.769 local terms energy: -123.851265 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -26.540 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: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -366.891054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.891054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.213618 (E_RNA) where: Base-Base interactions energy: -236.154 where: short stacking energy: -95.622 Base-Backbone interact. energy: -0.280 local terms energy: -130.779634 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -30.881 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -347.802324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.802324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.890830 (E_RNA) where: Base-Base interactions energy: -239.756 where: short stacking energy: -105.066 Base-Backbone interact. energy: -0.937 local terms energy: -107.197379 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. 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: -363.835820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.835820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.985240 (E_RNA) where: Base-Base interactions energy: -258.073 where: short stacking energy: -105.296 Base-Backbone interact. energy: 0.719 local terms energy: -106.631190 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -349.780497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.780497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.654367 (E_RNA) where: Base-Base interactions energy: -235.609 where: short stacking energy: -106.617 Base-Backbone interact. energy: -0.416 local terms energy: -114.629593 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -32.123 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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -463.724312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.724312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.785428 (E_RNA) where: Base-Base interactions energy: -327.762 where: short stacking energy: -132.129 Base-Backbone interact. energy: -0.719 local terms energy: -135.304252 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -461.441094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.441094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.051612 (E_RNA) where: Base-Base interactions energy: -323.372 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.559 local terms energy: -138.120384 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -36.848 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -445.069104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.069104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.044220 (E_RNA) where: Base-Base interactions energy: -319.822 where: short stacking energy: -124.695 Base-Backbone interact. energy: -0.552 local terms energy: -126.669895 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -408.817764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.817764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.998108 (E_RNA) where: Base-Base interactions energy: -270.955 where: short stacking energy: -117.862 Base-Backbone interact. energy: -0.047 local terms energy: -137.996194 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -36.860 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: 203 Temperature: 1.100000 Total energy: -394.024194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.024194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.067849 (E_RNA) where: Base-Base interactions energy: -261.173 where: short stacking energy: -110.842 Base-Backbone interact. energy: -0.642 local terms energy: -132.253183 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -30.284 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: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -371.046864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.046864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.140829 (E_RNA) where: Base-Base interactions energy: -256.023 where: short stacking energy: -106.670 Base-Backbone interact. energy: 0.290 local terms energy: -115.407367 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -21.230 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: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -379.088017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.088017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.573828 (E_RNA) where: Base-Base interactions energy: -252.485 where: short stacking energy: -117.896 Base-Backbone interact. energy: -0.103 local terms energy: -126.985503 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -29.753 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -344.494075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.494075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.638223 (E_RNA) where: Base-Base interactions energy: -231.032 where: short stacking energy: -94.700 Base-Backbone interact. energy: -0.813 local terms energy: -112.793636 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -23.926 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -339.438671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.438671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.439495 (E_RNA) where: Base-Base interactions energy: -225.558 where: short stacking energy: -100.883 Base-Backbone interact. energy: -1.403 local terms energy: -113.478858 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -23.346 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: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -340.450772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.450772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.713955 (E_RNA) where: Base-Base interactions energy: -232.980 where: short stacking energy: -102.756 Base-Backbone interact. energy: -0.364 local terms energy: -107.370063 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -23.877 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: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -470.034036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.034036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.419541 (E_RNA) where: Base-Base interactions energy: -325.033 where: short stacking energy: -140.826 Base-Backbone interact. energy: -1.293 local terms energy: -144.093450 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -462.856585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.856585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.898957 (E_RNA) where: Base-Base interactions energy: -322.852 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.564 local terms energy: -139.482733 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -39.845 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: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -396.365319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.365319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.447069 (E_RNA) where: Base-Base interactions energy: -262.909 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.991 local terms energy: -132.546814 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -33.291 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -451.576708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.576708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.277454 (E_RNA) where: Base-Base interactions energy: -327.470 where: short stacking energy: -123.531 Base-Backbone interact. energy: -0.886 local terms energy: -124.922397 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -378.743792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.743792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.828519 (E_RNA) where: Base-Base interactions energy: -247.573 where: short stacking energy: -105.339 Base-Backbone interact. energy: -0.031 local terms energy: -131.224452 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -27.227 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: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -366.833081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.833081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.936097 (E_RNA) where: Base-Base interactions energy: -253.354 where: short stacking energy: -101.672 Base-Backbone interact. energy: -0.148 local terms energy: -113.433950 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -27.198 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -369.626094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.626094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.668180 (E_RNA) where: Base-Base interactions energy: -238.756 where: short stacking energy: -111.098 Base-Backbone interact. energy: -1.016 local terms energy: -130.896867 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -356.787656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.787656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.464171 (E_RNA) where: Base-Base interactions energy: -242.057 where: short stacking energy: -98.402 Base-Backbone interact. energy: -0.217 local terms energy: -115.189978 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -26.696 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: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -346.525544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.525544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.101688 (E_RNA) where: Base-Base interactions energy: -230.744 where: short stacking energy: -96.404 Base-Backbone interact. energy: 0.506 local terms energy: -116.863768 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -24.250 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: 204 Temperature: 1.350000 Total energy: -344.164713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.164713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.678215 (E_RNA) where: Base-Base interactions energy: -235.819 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.216 local terms energy: -108.643091 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -463.352737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.352737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.461805 (E_RNA) where: Base-Base interactions energy: -322.903 where: short stacking energy: -130.620 Base-Backbone interact. energy: 1.742 local terms energy: -142.301383 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -38.889 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: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -462.576855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.576855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.916973 (E_RNA) where: Base-Base interactions energy: -324.805 where: short stacking energy: -137.302 Base-Backbone interact. energy: -0.321 local terms energy: -137.790578 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -39.312 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: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -404.455018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.455018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.608008 (E_RNA) where: Base-Base interactions energy: -272.693 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.272 local terms energy: -131.643141 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -451.026218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.026218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.966505 (E_RNA) where: Base-Base interactions energy: -318.380 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.282 local terms energy: -133.303950 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -377.401494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.401494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.456093 (E_RNA) where: Base-Base interactions energy: -253.549 where: short stacking energy: -114.228 Base-Backbone interact. energy: -1.409 local terms energy: -122.498459 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -29.552 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: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -358.175044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.175044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.236633 (E_RNA) where: Base-Base interactions energy: -240.003 where: short stacking energy: -89.684 Base-Backbone interact. energy: 0.566 local terms energy: -118.799979 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -22.034 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: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -366.878013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.878013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.954320 (E_RNA) where: Base-Base interactions energy: -250.579 where: short stacking energy: -105.913 Base-Backbone interact. energy: 1.880 local terms energy: -118.255690 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -24.412 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -357.673105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.673105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.928725 (E_RNA) where: Base-Base interactions energy: -236.519 where: short stacking energy: -103.286 Base-Backbone interact. energy: 1.459 local terms energy: -122.868400 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -29.165 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: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -341.702515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.702515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.854890 (E_RNA) where: Base-Base interactions energy: -239.982 where: short stacking energy: -105.499 Base-Backbone interact. energy: -0.154 local terms energy: -101.718584 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -26.944 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: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -328.971016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.971016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.445701 (E_RNA) where: Base-Base interactions energy: -222.817 where: short stacking energy: -89.341 Base-Backbone interact. energy: -1.870 local terms energy: -104.758885 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -24.699 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: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -454.508870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.508870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.602882 (E_RNA) where: Base-Base interactions energy: -319.161 where: short stacking energy: -125.478 Base-Backbone interact. energy: -1.418 local terms energy: -134.023072 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -35.300 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: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -450.903496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.903496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958825 (E_RNA) where: Base-Base interactions energy: -309.966 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.506 local terms energy: -140.486596 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -40.347 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -443.099192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.099192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.157559 (E_RNA) where: Base-Base interactions energy: -318.140 where: short stacking energy: -121.736 Base-Backbone interact. energy: -1.347 local terms energy: -124.670748 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -395.665107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.665107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.747395 (E_RNA) where: Base-Base interactions energy: -262.491 where: short stacking energy: -101.629 Base-Backbone interact. energy: -0.750 local terms energy: -132.506980 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -32.240 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: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -380.175817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.175817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.358845 (E_RNA) where: Base-Base interactions energy: -252.171 where: short stacking energy: -109.502 Base-Backbone interact. energy: -0.979 local terms energy: -127.208790 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -30.854 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: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -369.004302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.004302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.717221 (E_RNA) where: Base-Base interactions energy: -250.127 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.175 local terms energy: -119.415567 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -28.323 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -372.012146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.012146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.279413 (E_RNA) where: Base-Base interactions energy: -261.377 where: short stacking energy: -114.427 Base-Backbone interact. energy: 1.169 local terms energy: -112.071161 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -363.905009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.905009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.718046 (E_RNA) where: Base-Base interactions energy: -248.113 where: short stacking energy: -106.659 Base-Backbone interact. energy: -0.434 local terms energy: -116.171538 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -25.535 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -338.388476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.388476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.539470 (E_RNA) where: Base-Base interactions energy: -233.436 where: short stacking energy: -89.617 Base-Backbone interact. energy: -0.204 local terms energy: -104.899561 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -27.184 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: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -331.450824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.450824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.731263 (E_RNA) where: Base-Base interactions energy: -219.060 where: short stacking energy: -89.377 Base-Backbone interact. energy: -0.088 local terms energy: -112.582873 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -25.189 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -473.894285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.894285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.933123 (E_RNA) where: Base-Base interactions energy: -333.229 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.707 local terms energy: -139.997134 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -454.899273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.899273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.109715 (E_RNA) where: Base-Base interactions energy: -318.374 where: short stacking energy: -116.871 Base-Backbone interact. energy: 0.474 local terms energy: -138.209739 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -33.174 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: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -443.130488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.130488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.150110 (E_RNA) where: Base-Base interactions energy: -305.770 where: short stacking energy: -133.953 Base-Backbone interact. energy: -0.129 local terms energy: -137.251260 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -378.254396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.254396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.449807 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -105.612 Base-Backbone interact. energy: -0.382 local terms energy: -128.204684 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -27.591 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -383.687537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.687537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.052139 (E_RNA) where: Base-Base interactions energy: -251.635 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.170 local terms energy: -132.247139 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -31.329 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: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -368.851085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.851085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.128663 (E_RNA) where: Base-Base interactions energy: -251.527 where: short stacking energy: -104.805 Base-Backbone interact. energy: 0.024 local terms energy: -117.625842 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -26.728 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: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -360.505853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.505853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.994131 (E_RNA) where: Base-Base interactions energy: -234.510 where: short stacking energy: -97.428 Base-Backbone interact. energy: -0.162 local terms energy: -126.322305 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -347.352792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.352792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.744784 (E_RNA) where: Base-Base interactions energy: -234.875 where: short stacking energy: -90.068 Base-Backbone interact. energy: -0.167 local terms energy: -112.703308 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -25.255 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: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -333.374374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.374374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.012976 (E_RNA) where: Base-Base interactions energy: -225.944 where: short stacking energy: -98.444 Base-Backbone interact. energy: 0.124 local terms energy: -108.192551 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -26.340 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: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -350.016619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.016619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.180295 (E_RNA) where: Base-Base interactions energy: -244.920 where: short stacking energy: -102.749 Base-Backbone interact. energy: -0.565 local terms energy: -104.694989 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -25.525 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: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -466.230585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.230585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.306080 (E_RNA) where: Base-Base interactions energy: -321.407 where: short stacking energy: -128.051 Base-Backbone interact. energy: 1.407 local terms energy: -146.306002 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -38.677 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: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -458.358320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.358320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.985475 (E_RNA) where: Base-Base interactions energy: -318.880 where: short stacking energy: -131.823 Base-Backbone interact. energy: -1.736 local terms energy: -138.369266 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -437.311399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.311399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.493447 (E_RNA) where: Base-Base interactions energy: -300.124 where: short stacking energy: -114.953 Base-Backbone interact. energy: -2.069 local terms energy: -135.301073 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -384.872267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.872267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.572386 (E_RNA) where: Base-Base interactions energy: -262.493 where: short stacking energy: -113.799 Base-Backbone interact. energy: 3.727 local terms energy: -126.806347 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -28.496 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: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -387.032271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.032271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.335832 (E_RNA) where: Base-Base interactions energy: -272.594 where: short stacking energy: -112.489 Base-Backbone interact. energy: -0.148 local terms energy: -114.593618 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -31.037 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -369.037341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.037341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.315430 (E_RNA) where: Base-Base interactions energy: -244.611 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.670 local terms energy: -124.034615 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -30.152 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: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -361.365120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.365120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.723259 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -97.896 Base-Backbone interact. energy: -0.342 local terms energy: -122.869842 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -26.641 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: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -351.788467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.788467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.139711 (E_RNA) where: Base-Base interactions energy: -254.029 where: short stacking energy: -107.743 Base-Backbone interact. energy: -0.369 local terms energy: -97.741816 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -29.159 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -340.916382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.916382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.162303 (E_RNA) where: Base-Base interactions energy: -238.636 where: short stacking energy: -99.025 Base-Backbone interact. energy: -0.047 local terms energy: -102.479736 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -27.230 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -339.632633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.632633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.071875 (E_RNA) where: Base-Base interactions energy: -222.200 where: short stacking energy: -100.012 Base-Backbone interact. energy: -0.130 local terms energy: -117.741960 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -26.502 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -469.656279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.656279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.822970 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -132.308 Base-Backbone interact. energy: 0.191 local terms energy: -142.354006 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -40.986 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -470.253721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.253721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.488603 (E_RNA) where: Base-Base interactions energy: -321.805 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.944 local terms energy: -147.739487 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -37.629 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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -447.496376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.496376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.024296 (E_RNA) where: Base-Base interactions energy: -322.218 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.387 local terms energy: -125.419146 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -30.620 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: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -394.149852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.149852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.406776 (E_RNA) where: Base-Base interactions energy: -270.848 where: short stacking energy: -108.474 Base-Backbone interact. energy: -0.614 local terms energy: -122.945137 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -28.415 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: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -375.016076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.016076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.575100 (E_RNA) where: Base-Base interactions energy: -250.139 where: short stacking energy: -106.660 Base-Backbone interact. energy: 0.083 local terms energy: -125.519259 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -28.435 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: 209 Temperature: 1.150000 Total energy: -363.014795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.014795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.018728 (E_RNA) where: Base-Base interactions energy: -249.370 where: short stacking energy: -105.588 Base-Backbone interact. energy: -0.046 local terms energy: -113.603188 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -366.531848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.531848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.882669 (E_RNA) where: Base-Base interactions energy: -249.598 where: short stacking energy: -109.595 Base-Backbone interact. energy: 0.230 local terms energy: -117.514520 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -31.244 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -345.299998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.299998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.840902 (E_RNA) where: Base-Base interactions energy: -230.756 where: short stacking energy: -110.237 Base-Backbone interact. energy: -0.167 local terms energy: -114.918611 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -27.613 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: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -314.919036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.919036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.284821 (E_RNA) where: Base-Base interactions energy: -206.233 where: short stacking energy: -85.235 Base-Backbone interact. energy: -0.591 local terms energy: -109.460387 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -338.438864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.438864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.916712 (E_RNA) where: Base-Base interactions energy: -229.846 where: short stacking energy: -100.737 Base-Backbone interact. energy: -0.155 local terms energy: -108.916258 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -20.550 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: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -470.140243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.140243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.331306 (E_RNA) where: Base-Base interactions energy: -326.398 where: short stacking energy: -140.164 Base-Backbone interact. energy: -0.798 local terms energy: -143.135054 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -38.765 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -448.549391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.549391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.683312 (E_RNA) where: Base-Base interactions energy: -311.739 where: short stacking energy: -129.740 Base-Backbone interact. energy: -0.451 local terms energy: -136.493567 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -35.367 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: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -445.293061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.293061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.444934 (E_RNA) where: Base-Base interactions energy: -313.952 where: short stacking energy: -127.959 Base-Backbone interact. energy: -0.372 local terms energy: -131.121457 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -32.018 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: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -402.860573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.860573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.011886 (E_RNA) where: Base-Base interactions energy: -265.323 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.152 local terms energy: -137.536092 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -35.890 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -365.406082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.406082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.704772 (E_RNA) where: Base-Base interactions energy: -246.254 where: short stacking energy: -108.892 Base-Backbone interact. energy: -0.428 local terms energy: -119.022654 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -22.187 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: 210 Temperature: 1.150000 Total energy: -381.818770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.818770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.179001 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.007 local terms energy: -126.869883 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -35.407 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -371.159514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.159514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.296345 (E_RNA) where: Base-Base interactions energy: -257.510 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.913 local terms energy: -112.874062 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -26.483 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: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -342.143678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.143678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.727705 (E_RNA) where: Base-Base interactions energy: -232.774 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.188 local terms energy: -109.766063 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -21.988 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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -359.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.512788 (E_RNA) where: Base-Base interactions energy: -248.159 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.578 local terms energy: -110.776255 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -26.608 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: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -287.545306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.545306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.018666 (E_RNA) where: Base-Base interactions energy: -195.376 where: short stacking energy: -80.353 Base-Backbone interact. energy: 4.116 local terms energy: -98.758561 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -462.751482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.751482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.927095 (E_RNA) where: Base-Base interactions energy: -331.667 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.415 local terms energy: -130.845192 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -448.450856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.450856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.596988 (E_RNA) where: Base-Base interactions energy: -307.747 where: short stacking energy: -123.745 Base-Backbone interact. energy: 0.584 local terms energy: -141.434731 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -42.914 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: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -447.113863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.113863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.230654 (E_RNA) where: Base-Base interactions energy: -313.484 where: short stacking energy: -125.596 Base-Backbone interact. energy: -0.927 local terms energy: -132.820077 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -393.859281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.859281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.018186 (E_RNA) where: Base-Base interactions energy: -269.378 where: short stacking energy: -119.506 Base-Backbone interact. energy: 0.861 local terms energy: -125.500530 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -31.798 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: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -385.040818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.040818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.075289 (E_RNA) where: Base-Base interactions energy: -263.164 where: short stacking energy: -112.522 Base-Backbone interact. energy: -0.787 local terms energy: -121.124111 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -376.014264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.014264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.154383 (E_RNA) where: Base-Base interactions energy: -253.518 where: short stacking energy: -104.718 Base-Backbone interact. energy: -0.219 local terms energy: -122.416758 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -33.609 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: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -367.015125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.015125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.240038 (E_RNA) where: Base-Base interactions energy: -254.111 where: short stacking energy: -103.085 Base-Backbone interact. energy: -0.279 local terms energy: -112.850674 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -25.098 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: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -361.729435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.729435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.861574 (E_RNA) where: Base-Base interactions energy: -229.837 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.284 local terms energy: -131.740548 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -329.315879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.315879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.513110 (E_RNA) where: Base-Base interactions energy: -227.439 where: short stacking energy: -88.291 Base-Backbone interact. energy: 0.166 local terms energy: -102.240655 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -23.054 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: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -291.375131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.375131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.359794 (E_RNA) where: Base-Base interactions energy: -181.048 where: short stacking energy: -87.286 Base-Backbone interact. energy: -0.187 local terms energy: -114.124218 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -464.113527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.113527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.231849 (E_RNA) where: Base-Base interactions energy: -324.289 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.801 local terms energy: -139.142333 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -457.813815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.813815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.121691 (E_RNA) where: Base-Base interactions energy: -307.517 where: short stacking energy: -121.617 Base-Backbone interact. energy: -1.432 local terms energy: -149.172709 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -446.628048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.628048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.710742 (E_RNA) where: Base-Base interactions energy: -308.513 where: short stacking energy: -110.296 Base-Backbone interact. energy: -2.184 local terms energy: -136.013593 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -405.332896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.332896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.555801 (E_RNA) where: Base-Base interactions energy: -274.724 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.799 local terms energy: -130.032526 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -30.179 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -393.121499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.121499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.262445 (E_RNA) where: Base-Base interactions energy: -259.945 where: short stacking energy: -114.542 Base-Backbone interact. energy: -1.240 local terms energy: -132.077265 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -32.123 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: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -373.165988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.165988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.364440 (E_RNA) where: Base-Base interactions energy: -256.200 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.121 local terms energy: -117.043532 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -28.197 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -361.495892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.495892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.759994 (E_RNA) where: Base-Base interactions energy: -239.105 where: short stacking energy: -102.671 Base-Backbone interact. energy: 0.247 local terms energy: -122.902472 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -352.422928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.422928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.823278 (E_RNA) where: Base-Base interactions energy: -243.087 where: short stacking energy: -110.623 Base-Backbone interact. energy: -1.023 local terms energy: -108.712824 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -32.361 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: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -310.888336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.888336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.273873 (E_RNA) where: Base-Base interactions energy: -194.201 where: short stacking energy: -74.771 Base-Backbone interact. energy: -0.273 local terms energy: -116.799936 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -329.848313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.848313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.904517 (E_RNA) where: Base-Base interactions energy: -220.353 where: short stacking energy: -82.120 Base-Backbone interact. energy: -0.238 local terms energy: -109.313425 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -21.862 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: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -469.330670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.330670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.434292 (E_RNA) where: Base-Base interactions energy: -322.510 where: short stacking energy: -132.326 Base-Backbone interact. energy: -0.109 local terms energy: -146.815780 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -37.156 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: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -453.074420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.074420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.128772 (E_RNA) where: Base-Base interactions energy: -321.345 where: short stacking energy: -118.929 Base-Backbone interact. energy: -0.368 local terms energy: -131.415766 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -33.511 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -447.464702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.464702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.544692 (E_RNA) where: Base-Base interactions energy: -315.890 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.983 local terms energy: -130.671577 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -402.002711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.002711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.553803 (E_RNA) where: Base-Base interactions energy: -280.019 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.783 local terms energy: -121.751693 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -395.431246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.431246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.541338 (E_RNA) where: Base-Base interactions energy: -269.290 where: short stacking energy: -121.146 Base-Backbone interact. energy: -1.235 local terms energy: -125.016138 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -29.444 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -357.039754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.039754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.112459 (E_RNA) where: Base-Base interactions energy: -240.745 where: short stacking energy: -102.089 Base-Backbone interact. energy: 0.402 local terms energy: -116.768750 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -362.705919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.705919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.218063 (E_RNA) where: Base-Base interactions energy: -243.448 where: short stacking energy: -97.805 Base-Backbone interact. energy: -0.052 local terms energy: -119.717413 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -33.539 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: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -351.036399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.036399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.192267 (E_RNA) where: Base-Base interactions energy: -234.548 where: short stacking energy: -96.170 Base-Backbone interact. energy: -0.508 local terms energy: -116.135914 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -24.523 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: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -335.059193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.059193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.287121 (E_RNA) where: Base-Base interactions energy: -231.622 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.115 local terms energy: -103.549726 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -20.113 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -316.643234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.643234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.868237 (E_RNA) where: Base-Base interactions energy: -205.140 where: short stacking energy: -90.401 Base-Backbone interact. energy: 2.310 local terms energy: -114.037887 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -26.191 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: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -461.243760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.243760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.386281 (E_RNA) where: Base-Base interactions energy: -314.861 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.578 local terms energy: -145.947494 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -41.809 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: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -456.115356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.115356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.378743 (E_RNA) where: Base-Base interactions energy: -317.958 where: short stacking energy: -120.570 Base-Backbone interact. energy: -0.272 local terms energy: -138.148503 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -32.831 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: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -447.515725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.515725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.805714 (E_RNA) where: Base-Base interactions energy: -318.847 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.261 local terms energy: -128.698045 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -35.939 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: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -409.585063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.585063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.698076 (E_RNA) where: Base-Base interactions energy: -272.870 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.037 local terms energy: -136.791076 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -37.566 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: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -393.336299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.336299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.441146 (E_RNA) where: Base-Base interactions energy: -260.003 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.400 local terms energy: -133.038933 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -368.249713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.249713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.527677 (E_RNA) where: Base-Base interactions energy: -238.790 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.391 local terms energy: -129.346912 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -30.896 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: 214 Temperature: 1.200000 Total energy: -368.072721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.072721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.122574 (E_RNA) where: Base-Base interactions energy: -257.569 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.190 local terms energy: -110.363391 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -347.080899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.080899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.107230 (E_RNA) where: Base-Base interactions energy: -231.600 where: short stacking energy: -97.905 Base-Backbone interact. energy: 0.047 local terms energy: -115.554775 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -344.581994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.581994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.185154 (E_RNA) where: Base-Base interactions energy: -237.199 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.155 local terms energy: -107.831040 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -23.283 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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -314.957250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.957250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.082701 (E_RNA) where: Base-Base interactions energy: -208.000 where: short stacking energy: -81.484 Base-Backbone interact. energy: 2.053 local terms energy: -109.135972 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -23.243 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: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -469.895652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.895652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.962788 (E_RNA) where: Base-Base interactions energy: -325.236 where: short stacking energy: -135.407 Base-Backbone interact. energy: -0.390 local terms energy: -144.336141 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.067 (S_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: 215 Temperature: 0.950000 Total energy: -449.022704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.022704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.060048 (E_RNA) where: Base-Base interactions energy: -313.000 where: short stacking energy: -129.528 Base-Backbone interact. energy: -0.204 local terms energy: -135.856725 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -456.903340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.903340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.526826 (E_RNA) where: Base-Base interactions energy: -325.815 where: short stacking energy: -133.786 Base-Backbone interact. energy: 0.532 local terms energy: -132.244007 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -33.553 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: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -406.137190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.137190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.512790 (E_RNA) where: Base-Base interactions energy: -282.138 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.365 local terms energy: -124.009875 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -35.096 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -387.659743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.659743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.783057 (E_RNA) where: Base-Base interactions energy: -257.653 where: short stacking energy: -114.401 Base-Backbone interact. energy: 0.707 local terms energy: -130.837830 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -369.726175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.726175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.067074 (E_RNA) where: Base-Base interactions energy: -249.117 where: short stacking energy: -110.237 Base-Backbone interact. energy: 0.408 local terms energy: -121.357998 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -33.675 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: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -358.433168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.433168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.793840 (E_RNA) where: Base-Base interactions energy: -243.089 where: short stacking energy: -107.168 Base-Backbone interact. energy: 0.541 local terms energy: -116.245705 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -33.959 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: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -363.100102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.100102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.180849 (E_RNA) where: Base-Base interactions energy: -251.818 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.382 local terms energy: -110.980890 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -337.238197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.238197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.143633 (E_RNA) where: Base-Base interactions energy: -235.810 where: short stacking energy: -97.626 Base-Backbone interact. energy: 2.820 local terms energy: -105.154284 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -337.279512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.279512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.655863 (E_RNA) where: Base-Base interactions energy: -216.389 where: short stacking energy: -97.818 Base-Backbone interact. energy: -0.619 local terms energy: -121.647287 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -452.507992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.507992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.572131 (E_RNA) where: Base-Base interactions energy: -307.137 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.268 local terms energy: -145.167103 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -451.722643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.722643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.034197 (E_RNA) where: Base-Base interactions energy: -318.540 where: short stacking energy: -120.720 Base-Backbone interact. energy: -0.552 local terms energy: -132.942511 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -33.905 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -450.419783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.419783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.675802 (E_RNA) where: Base-Base interactions energy: -331.967 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.069 local terms energy: -118.639541 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -31.435 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: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -417.377570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.377570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.657007 (E_RNA) where: Base-Base interactions energy: -284.408 where: short stacking energy: -122.788 Base-Backbone interact. energy: 0.559 local terms energy: -133.807980 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -36.139 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -377.668240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.668240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.056340 (E_RNA) where: Base-Base interactions energy: -253.295 where: short stacking energy: -110.210 Base-Backbone interact. energy: -0.082 local terms energy: -124.679975 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -30.465 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: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -376.212211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.212211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.443177 (E_RNA) where: Base-Base interactions energy: -262.689 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.825 local terms energy: -112.929523 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -360.314060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.314060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.348814 (E_RNA) where: Base-Base interactions energy: -239.043 where: short stacking energy: -95.860 Base-Backbone interact. energy: -0.614 local terms energy: -120.691753 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -352.473441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.473441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.582762 (E_RNA) where: Base-Base interactions energy: -236.551 where: short stacking energy: -93.198 Base-Backbone interact. energy: -0.001 local terms energy: -116.030721 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -27.236 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -333.924920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.924920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.068140 (E_RNA) where: Base-Base interactions energy: -231.432 where: short stacking energy: -93.653 Base-Backbone interact. energy: -0.316 local terms energy: -102.319848 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -21.042 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: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -320.128909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.128909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.607611 (E_RNA) where: Base-Base interactions energy: -214.537 where: short stacking energy: -86.786 Base-Backbone interact. energy: -0.342 local terms energy: -107.727820 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -465.462531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.462531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.613878 (E_RNA) where: Base-Base interactions energy: -321.111 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.784 local terms energy: -143.718868 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -32.808 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: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -457.913723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.913723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.965322 (E_RNA) where: Base-Base interactions energy: -316.578 where: short stacking energy: -134.171 Base-Backbone interact. energy: -0.997 local terms energy: -140.390042 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -455.432929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.432929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.454552 (E_RNA) where: Base-Base interactions energy: -316.997 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.410 local terms energy: -138.047544 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -422.374930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.374930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.736355 (E_RNA) where: Base-Base interactions energy: -287.446 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.692 local terms energy: -134.598820 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -374.079147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.079147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.132254 (E_RNA) where: Base-Base interactions energy: -262.819 where: short stacking energy: -107.323 Base-Backbone interact. energy: -0.142 local terms energy: -111.172099 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -368.410090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.410090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.634872 (E_RNA) where: Base-Base interactions energy: -255.269 where: short stacking energy: -111.385 Base-Backbone interact. energy: -0.212 local terms energy: -113.154418 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -23.371 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -362.276569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.276569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.483693 (E_RNA) where: Base-Base interactions energy: -248.148 where: short stacking energy: -107.515 Base-Backbone interact. energy: -0.382 local terms energy: -113.953689 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -25.646 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: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -364.005047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.005047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.489205 (E_RNA) where: Base-Base interactions energy: -243.886 where: short stacking energy: -102.855 Base-Backbone interact. energy: 0.006 local terms energy: -120.609038 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -330.854417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.854417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.459473 (E_RNA) where: Base-Base interactions energy: -232.729 where: short stacking energy: -92.641 Base-Backbone interact. energy: 0.548 local terms energy: -99.278192 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -18.771 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -338.201277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.201277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.412582 (E_RNA) where: Base-Base interactions energy: -224.781 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.662 local terms energy: -112.970144 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -25.238 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: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -469.008258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.008258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.187779 (E_RNA) where: Base-Base interactions energy: -319.866 where: short stacking energy: -132.992 Base-Backbone interact. energy: -0.021 local terms energy: -149.300409 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -41.048 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: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -455.391258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.391258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.549058 (E_RNA) where: Base-Base interactions energy: -318.052 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.374 local terms energy: -137.123092 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -33.891 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: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -420.774562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.774562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.948559 (E_RNA) where: Base-Base interactions energy: -285.624 where: short stacking energy: -126.891 Base-Backbone interact. energy: -0.247 local terms energy: -135.078423 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -35.605 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -438.098511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.098511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.307051 (E_RNA) where: Base-Base interactions energy: -318.846 where: short stacking energy: -118.889 Base-Backbone interact. energy: -0.148 local terms energy: -126.313388 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -389.418483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.418483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.564972 (E_RNA) where: Base-Base interactions energy: -269.337 where: short stacking energy: -115.352 Base-Backbone interact. energy: 1.894 local terms energy: -122.121684 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -32.186 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -367.387080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.387080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.459905 (E_RNA) where: Base-Base interactions energy: -249.314 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.183 local terms energy: -117.962919 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -357.108947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.108947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.651268 (E_RNA) where: Base-Base interactions energy: -242.786 where: short stacking energy: -106.875 Base-Backbone interact. energy: 0.538 local terms energy: -115.402976 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -28.983 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -369.483471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.483471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.812937 (E_RNA) where: Base-Base interactions energy: -245.111 where: short stacking energy: -104.074 Base-Backbone interact. energy: 0.441 local terms energy: -125.142317 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -31.989 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -338.430559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.430559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.522187 (E_RNA) where: Base-Base interactions energy: -230.637 where: short stacking energy: -88.941 Base-Backbone interact. energy: -1.902 local terms energy: -105.982847 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -348.743332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.743332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.015929 (E_RNA) where: Base-Base interactions energy: -232.754 where: short stacking energy: -90.673 Base-Backbone interact. energy: -0.077 local terms energy: -116.184668 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -29.675 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: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -468.679335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.679335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.849552 (E_RNA) where: Base-Base interactions energy: -322.125 where: short stacking energy: -128.110 Base-Backbone interact. energy: -0.188 local terms energy: -146.536006 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -39.182 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -460.773620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.773620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.901812 (E_RNA) where: Base-Base interactions energy: -320.209 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.563 local terms energy: -140.129657 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -36.027 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: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -442.155294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.155294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.166266 (E_RNA) where: Base-Base interactions energy: -293.375 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.139 local terms energy: -148.653186 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -439.058802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.058802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.196745 (E_RNA) where: Base-Base interactions energy: -317.943 where: short stacking energy: -121.621 Base-Backbone interact. energy: 0.006 local terms energy: -122.260212 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -379.109150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.109150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.528410 (E_RNA) where: Base-Base interactions energy: -258.818 where: short stacking energy: -114.027 Base-Backbone interact. energy: -1.787 local terms energy: -118.923274 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -27.758 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: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -373.208538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.208538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.268015 (E_RNA) where: Base-Base interactions energy: -263.691 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.855 local terms energy: -108.721260 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -365.616884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.616884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.211742 (E_RNA) where: Base-Base interactions energy: -244.899 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.415 local terms energy: -120.897955 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -30.877 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -359.820809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.820809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.022307 (E_RNA) where: Base-Base interactions energy: -247.403 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.318 local terms energy: -112.301290 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -31.431 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: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -344.373532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.373532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.767579 (E_RNA) where: Base-Base interactions energy: -230.437 where: short stacking energy: -102.169 Base-Backbone interact. energy: -0.697 local terms energy: -113.634265 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -26.058 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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -334.146683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.146683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.733552 (E_RNA) where: Base-Base interactions energy: -225.004 where: short stacking energy: -97.959 Base-Backbone interact. energy: 0.967 local terms energy: -110.697041 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -27.014 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: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -459.131098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.131098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.160074 (E_RNA) where: Base-Base interactions energy: -322.416 where: short stacking energy: -129.495 Base-Backbone interact. energy: 0.300 local terms energy: -137.043685 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -469.550535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.550535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.621023 (E_RNA) where: Base-Base interactions energy: -329.524 where: short stacking energy: -128.002 Base-Backbone interact. energy: 0.002 local terms energy: -140.098973 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -38.835 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -401.822734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.822734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.271111 (E_RNA) where: Base-Base interactions energy: -278.643 where: short stacking energy: -116.028 Base-Backbone interact. energy: -0.011 local terms energy: -123.617155 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -30.435 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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -436.520943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.520943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.080827 (E_RNA) where: Base-Base interactions energy: -307.835 where: short stacking energy: -121.979 Base-Backbone interact. energy: -1.136 local terms energy: -128.109318 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -33.262 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: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -374.658288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.658288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.778661 (E_RNA) where: Base-Base interactions energy: -246.758 where: short stacking energy: -104.712 Base-Backbone interact. energy: -1.588 local terms energy: -126.433354 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -27.799 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: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -373.284647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.284647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.388929 (E_RNA) where: Base-Base interactions energy: -255.692 where: short stacking energy: -107.890 Base-Backbone interact. energy: -1.515 local terms energy: -116.181649 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -22.128 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: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -370.390518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.390518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.084350 (E_RNA) where: Base-Base interactions energy: -252.437 where: short stacking energy: -118.710 Base-Backbone interact. energy: 1.062 local terms energy: -119.708911 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -31.363 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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -333.741075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.741075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.076422 (E_RNA) where: Base-Base interactions energy: -223.802 where: short stacking energy: -97.309 Base-Backbone interact. energy: 1.217 local terms energy: -111.491576 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -22.564 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: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -343.002280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.002280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.152269 (E_RNA) where: Base-Base interactions energy: -234.728 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.571 local terms energy: -107.852767 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -25.026 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -345.302199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.302199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.447710 (E_RNA) where: Base-Base interactions energy: -242.971 where: short stacking energy: -101.377 Base-Backbone interact. energy: -0.200 local terms energy: -102.275924 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -22.753 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -459.106611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.106611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.167830 (E_RNA) where: Base-Base interactions energy: -313.988 where: short stacking energy: -124.877 Base-Backbone interact. energy: -0.881 local terms energy: -144.298170 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -465.787331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.787331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.908065 (E_RNA) where: Base-Base interactions energy: -325.753 where: short stacking energy: -128.600 Base-Backbone interact. energy: -0.141 local terms energy: -140.014656 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -36.508 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -428.857795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.857795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.982032 (E_RNA) where: Base-Base interactions energy: -292.019 where: short stacking energy: -124.821 Base-Backbone interact. energy: -0.627 local terms energy: -136.335453 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -34.016 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -430.235736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.235736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.588625 (E_RNA) where: Base-Base interactions energy: -306.144 where: short stacking energy: -116.898 Base-Backbone interact. energy: 0.272 local terms energy: -125.716525 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -376.057564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.057564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.227770 (E_RNA) where: Base-Base interactions energy: -259.896 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.100 local terms energy: -116.232456 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -27.789 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -375.132538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.132538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.212020 (E_RNA) where: Base-Base interactions energy: -244.592 where: short stacking energy: -102.510 Base-Backbone interact. energy: -0.252 local terms energy: -130.368368 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -368.247935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.247935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.507024 (E_RNA) where: Base-Base interactions energy: -250.890 where: short stacking energy: -114.460 Base-Backbone interact. energy: -0.893 local terms energy: -116.723702 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -30.914 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: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -365.774818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.774818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.797089 (E_RNA) where: Base-Base interactions energy: -239.889 where: short stacking energy: -98.677 Base-Backbone interact. energy: -0.279 local terms energy: -125.629414 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -356.655359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.655359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.949168 (E_RNA) where: Base-Base interactions energy: -235.925 where: short stacking energy: -103.473 Base-Backbone interact. energy: -0.186 local terms energy: -120.838284 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -31.787 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -334.408629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.408629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.678432 (E_RNA) where: Base-Base interactions energy: -238.679 where: short stacking energy: -99.586 Base-Backbone interact. energy: 1.160 local terms energy: -97.158570 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -21.833 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: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -464.317102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.317102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.591671 (E_RNA) where: Base-Base interactions energy: -330.529 where: short stacking energy: -134.566 Base-Backbone interact. energy: -1.216 local terms energy: -132.846169 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -39.379 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -445.603347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.603347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.784696 (E_RNA) where: Base-Base interactions energy: -301.151 where: short stacking energy: -108.627 Base-Backbone interact. energy: -0.370 local terms energy: -144.264407 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -31.246 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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -439.663522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.663522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.705337 (E_RNA) where: Base-Base interactions energy: -312.932 where: short stacking energy: -120.252 Base-Backbone interact. energy: -1.001 local terms energy: -127.772525 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -425.467356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.467356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.552255 (E_RNA) where: Base-Base interactions energy: -293.093 where: short stacking energy: -121.771 Base-Backbone interact. energy: 0.740 local terms energy: -133.199523 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -38.756 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: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -381.967160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.967160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.299708 (E_RNA) where: Base-Base interactions energy: -255.778 where: short stacking energy: -111.474 Base-Backbone interact. energy: -0.808 local terms energy: -125.713874 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -32.027 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: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -364.809723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.809723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.096594 (E_RNA) where: Base-Base interactions energy: -242.062 where: short stacking energy: -102.502 Base-Backbone interact. energy: 0.668 local terms energy: -123.702502 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -22.906 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: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -354.142144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.142144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.294625 (E_RNA) where: Base-Base interactions energy: -244.932 where: short stacking energy: -102.031 Base-Backbone interact. energy: 0.725 local terms energy: -110.087802 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -22.210 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: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -336.149929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.149929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.602467 (E_RNA) where: Base-Base interactions energy: -220.119 where: short stacking energy: -91.402 Base-Backbone interact. energy: -0.349 local terms energy: -117.133923 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -31.297 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -359.006197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.006197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.439928 (E_RNA) where: Base-Base interactions energy: -248.820 where: short stacking energy: -101.552 Base-Backbone interact. energy: -0.330 local terms energy: -110.289445 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -30.666 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: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -341.103381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.103381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.158326 (E_RNA) where: Base-Base interactions energy: -233.594 where: short stacking energy: -85.637 Base-Backbone interact. energy: -0.618 local terms energy: -106.946546 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -23.682 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -460.314382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.314382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.654032 (E_RNA) where: Base-Base interactions energy: -326.539 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.188 local terms energy: -133.926994 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -457.670880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.670880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.884254 (E_RNA) where: Base-Base interactions energy: -332.655 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.763 local terms energy: -125.466190 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -424.583022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.583022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.604822 (E_RNA) where: Base-Base interactions energy: -294.585 where: short stacking energy: -113.013 Base-Backbone interact. energy: 0.030 local terms energy: -130.049155 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -435.825516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.825516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.914398 (E_RNA) where: Base-Base interactions energy: -301.155 where: short stacking energy: -119.207 Base-Backbone interact. energy: 1.869 local terms energy: -136.628541 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -396.146437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.146437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.209795 (E_RNA) where: Base-Base interactions energy: -274.224 where: short stacking energy: -123.707 Base-Backbone interact. energy: -0.194 local terms energy: -121.791229 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -374.191956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.191956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.316511 (E_RNA) where: Base-Base interactions energy: -251.254 where: short stacking energy: -114.207 Base-Backbone interact. energy: -0.156 local terms energy: -122.906480 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -33.927 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -355.011513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.011513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.309827 (E_RNA) where: Base-Base interactions energy: -241.331 where: short stacking energy: -95.219 Base-Backbone interact. energy: -0.760 local terms energy: -113.219041 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -21.511 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -386.695159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.695159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.927499 (E_RNA) where: Base-Base interactions energy: -268.681 where: short stacking energy: -108.897 Base-Backbone interact. energy: -0.265 local terms energy: -117.981495 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -30.537 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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -351.521997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.521997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.598187 (E_RNA) where: Base-Base interactions energy: -246.407 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.875 local terms energy: -104.316937 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -24.099 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: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -348.595760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.595760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.719896 (E_RNA) where: Base-Base interactions energy: -229.829 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.332 local terms energy: -118.559230 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -23.177 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: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -473.768921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.768921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.931412 (E_RNA) where: Base-Base interactions energy: -325.165 where: short stacking energy: -134.323 Base-Backbone interact. energy: -0.111 local terms energy: -148.655987 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -39.777 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: 224 Temperature: 0.950000 Total energy: -454.336805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.336805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.835932 (E_RNA) where: Base-Base interactions energy: -321.825 where: short stacking energy: -121.878 Base-Backbone interact. energy: -0.295 local terms energy: -133.715692 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -429.449447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.449447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.449447 (E_RNA) where: Base-Base interactions energy: -305.567 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.540 local terms energy: -123.342492 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -431.476733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.476733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.752017 (E_RNA) where: Base-Base interactions energy: -296.247 where: short stacking energy: -119.862 Base-Backbone interact. energy: -1.182 local terms energy: -134.323397 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -33.416 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: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -379.980751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.980751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.110811 (E_RNA) where: Base-Base interactions energy: -254.919 where: short stacking energy: -115.150 Base-Backbone interact. energy: -0.809 local terms energy: -124.383174 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -29.990 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -376.801460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.801460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.847653 (E_RNA) where: Base-Base interactions energy: -261.794 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.089 local terms energy: -114.964532 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.046 (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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -382.781369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.781369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.806009 (E_RNA) where: Base-Base interactions energy: -261.404 where: short stacking energy: -113.860 Base-Backbone interact. energy: -0.109 local terms energy: -121.292561 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.025 (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: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -358.368663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.368663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.568622 (E_RNA) where: Base-Base interactions energy: -252.764 where: short stacking energy: -110.293 Base-Backbone interact. energy: 0.908 local terms energy: -106.712253 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -24.634 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: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -340.548684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.548684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.942801 (E_RNA) where: Base-Base interactions energy: -239.770 where: short stacking energy: -102.699 Base-Backbone interact. energy: -0.527 local terms energy: -100.645272 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -27.572 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: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -333.184768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.184768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.586429 (E_RNA) where: Base-Base interactions energy: -223.109 where: short stacking energy: -96.460 Base-Backbone interact. energy: 0.889 local terms energy: -111.366115 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -26.343 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -464.619044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.619044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.935133 (E_RNA) where: Base-Base interactions energy: -323.449 where: short stacking energy: -126.979 Base-Backbone interact. energy: -0.007 local terms energy: -141.478339 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -462.197333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.197333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.817865 (E_RNA) where: Base-Base interactions energy: -329.787 where: short stacking energy: -125.516 Base-Backbone interact. energy: -0.858 local terms energy: -133.173524 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -437.656175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.656175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.943823 (E_RNA) where: Base-Base interactions energy: -304.348 where: short stacking energy: -114.017 Base-Backbone interact. energy: -0.443 local terms energy: -133.152301 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -35.469 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: 225 Temperature: 1.050000 Total energy: -387.312045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.312045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.519583 (E_RNA) where: Base-Base interactions energy: -261.079 where: short stacking energy: -112.401 Base-Backbone interact. energy: -0.515 local terms energy: -125.925386 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -31.674 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -430.092229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.092229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.115885 (E_RNA) where: Base-Base interactions energy: -304.275 where: short stacking energy: -125.392 Base-Backbone interact. energy: 0.774 local terms energy: -126.615236 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -377.814107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.814107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.089663 (E_RNA) where: Base-Base interactions energy: -252.877 where: short stacking energy: -99.606 Base-Backbone interact. energy: -0.406 local terms energy: -124.806611 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -28.834 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: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -366.735977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.866431 (E_RNA) where: Base-Base interactions energy: -243.153 where: short stacking energy: -95.369 Base-Backbone interact. energy: -1.098 local terms energy: -122.615216 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -28.715 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -349.517771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.517771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.772505 (E_RNA) where: Base-Base interactions energy: -231.980 where: short stacking energy: -104.115 Base-Backbone interact. energy: -0.324 local terms energy: -117.468655 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -23.055 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -343.187945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.187945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.522157 (E_RNA) where: Base-Base interactions energy: -234.722 where: short stacking energy: -93.088 Base-Backbone interact. energy: 0.086 local terms energy: -108.886139 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -24.989 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: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -336.033752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.033752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.360619 (E_RNA) where: Base-Base interactions energy: -229.192 where: short stacking energy: -91.665 Base-Backbone interact. energy: 2.414 local terms energy: -109.582473 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -20.589 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: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -461.462392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.462392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.741676 (E_RNA) where: Base-Base interactions energy: -317.194 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.120 local terms energy: -144.427898 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -37.656 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -455.477843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.477843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.231707 (E_RNA) where: Base-Base interactions energy: -322.935 where: short stacking energy: -124.862 Base-Backbone interact. energy: -0.860 local terms energy: -132.437151 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -448.779048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.779048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.900992 (E_RNA) where: Base-Base interactions energy: -311.824 where: short stacking energy: -127.641 Base-Backbone interact. energy: 1.290 local terms energy: -138.366643 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -33.740 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -397.769988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.769988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.868425 (E_RNA) where: Base-Base interactions energy: -269.457 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.436 local terms energy: -127.976043 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -35.447 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: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -428.308130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.308130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.554050 (E_RNA) where: Base-Base interactions energy: -297.883 where: short stacking energy: -120.307 Base-Backbone interact. energy: -0.641 local terms energy: -130.029597 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -33.624 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -388.964424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.964424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.254537 (E_RNA) where: Base-Base interactions energy: -263.753 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.876 local terms energy: -124.626136 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -31.019 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: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -353.451995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.451995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.505697 (E_RNA) where: Base-Base interactions energy: -244.011 where: short stacking energy: -100.745 Base-Backbone interact. energy: 0.318 local terms energy: -109.812727 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -23.699 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: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -350.963262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.963262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.213003 (E_RNA) where: Base-Base interactions energy: -233.649 where: short stacking energy: -94.545 Base-Backbone interact. energy: 0.356 local terms energy: -117.919734 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -25.792 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -344.845506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.845506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.918551 (E_RNA) where: Base-Base interactions energy: -250.264 where: short stacking energy: -101.678 Base-Backbone interact. energy: -0.942 local terms energy: -93.712680 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -329.100642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.100642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.187105 (E_RNA) where: Base-Base interactions energy: -223.658 where: short stacking energy: -97.572 Base-Backbone interact. energy: 4.498 local terms energy: -110.026866 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -467.996230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.996230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.017452 (E_RNA) where: Base-Base interactions energy: -323.697 where: short stacking energy: -129.257 Base-Backbone interact. energy: -0.321 local terms energy: -143.998890 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -443.264680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.264680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.721517 (E_RNA) where: Base-Base interactions energy: -293.869 where: short stacking energy: -124.662 Base-Backbone interact. energy: -0.959 local terms energy: -148.893809 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -38.691 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -449.867331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.867331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.258401 (E_RNA) where: Base-Base interactions energy: -318.889 where: short stacking energy: -121.827 Base-Backbone interact. energy: -0.958 local terms energy: -131.411929 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -432.016186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.016186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.016186 (E_RNA) where: Base-Base interactions energy: -308.798 where: short stacking energy: -125.708 Base-Backbone interact. energy: -0.333 local terms energy: -122.885615 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -387.411715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.411715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.760334 (E_RNA) where: Base-Base interactions energy: -259.475 where: short stacking energy: -113.540 Base-Backbone interact. energy: 0.794 local terms energy: -129.079080 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -34.111 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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -368.270276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.270276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.313326 (E_RNA) where: Base-Base interactions energy: -246.445 where: short stacking energy: -106.164 Base-Backbone interact. energy: -0.112 local terms energy: -121.757057 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.043 (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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -360.722507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.722507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.816404 (E_RNA) where: Base-Base interactions energy: -245.549 where: short stacking energy: -100.382 Base-Backbone interact. energy: -0.037 local terms energy: -115.230110 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -26.109 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: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -347.837330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.837330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.094873 (E_RNA) where: Base-Base interactions energy: -244.085 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.420 local terms energy: -103.589852 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -26.593 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: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -358.391738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.391738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.798270 (E_RNA) where: Base-Base interactions energy: -237.431 where: short stacking energy: -104.549 Base-Backbone interact. energy: 0.095 local terms energy: -121.462660 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -27.968 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: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -334.222029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.222029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.319141 (E_RNA) where: Base-Base interactions energy: -228.002 where: short stacking energy: -85.168 Base-Backbone interact. energy: -0.745 local terms energy: -105.571441 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.097 (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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -470.257162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.257162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.476907 (E_RNA) where: Base-Base interactions energy: -318.738 where: short stacking energy: -127.178 Base-Backbone interact. energy: -1.290 local terms energy: -150.448436 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -37.676 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -434.101075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.101075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.301010 (E_RNA) where: Base-Base interactions energy: -297.583 where: short stacking energy: -115.588 Base-Backbone interact. energy: 1.914 local terms energy: -138.632171 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -33.953 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -449.999888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.999888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047612 (E_RNA) where: Base-Base interactions energy: -321.337 where: short stacking energy: -123.219 Base-Backbone interact. energy: 2.743 local terms energy: -132.453040 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -432.302309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.302309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.447565 (E_RNA) where: Base-Base interactions energy: -297.724 where: short stacking energy: -118.884 Base-Backbone interact. energy: 0.087 local terms energy: -134.810757 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -34.969 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -383.134836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.134836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.390306 (E_RNA) where: Base-Base interactions energy: -253.381 where: short stacking energy: -109.809 Base-Backbone interact. energy: 0.088 local terms energy: -130.097637 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -30.441 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -366.777383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.777383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.032020 (E_RNA) where: Base-Base interactions energy: -253.235 where: short stacking energy: -111.270 Base-Backbone interact. energy: -0.264 local terms energy: -113.532549 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -32.971 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -367.621790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.621790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.733068 (E_RNA) where: Base-Base interactions energy: -257.443 where: short stacking energy: -116.173 Base-Backbone interact. energy: -0.018 local terms energy: -110.272157 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -31.134 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: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -343.088369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.088369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.438851 (E_RNA) where: Base-Base interactions energy: -234.570 where: short stacking energy: -98.394 Base-Backbone interact. energy: -0.219 local terms energy: -110.649482 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -348.943377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.943377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.211385 (E_RNA) where: Base-Base interactions energy: -237.455 where: short stacking energy: -107.190 Base-Backbone interact. energy: -0.043 local terms energy: -111.712698 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -29.557 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: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -327.476343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.476343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.536641 (E_RNA) where: Base-Base interactions energy: -221.108 where: short stacking energy: -97.329 Base-Backbone interact. energy: -0.034 local terms energy: -106.394025 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -20.191 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: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -468.267530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.267530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.579812 (E_RNA) where: Base-Base interactions energy: -329.285 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.127 local terms energy: -139.167149 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -35.665 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -431.104812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.104812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.363101 (E_RNA) where: Base-Base interactions energy: -299.583 where: short stacking energy: -124.190 Base-Backbone interact. energy: -0.529 local terms energy: -131.250665 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -38.545 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: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -444.488837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.488837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.791683 (E_RNA) where: Base-Base interactions energy: -314.541 where: short stacking energy: -121.137 Base-Backbone interact. energy: 1.038 local terms energy: -131.288552 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -31.094 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -456.074412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.074412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.255370 (E_RNA) where: Base-Base interactions energy: -325.327 where: short stacking energy: -130.631 Base-Backbone interact. energy: 2.311 local terms energy: -133.239375 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -37.861 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -370.817485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.817485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.900771 (E_RNA) where: Base-Base interactions energy: -250.127 where: short stacking energy: -103.672 Base-Backbone interact. energy: 0.266 local terms energy: -121.040527 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.083 (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: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -377.856354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.856354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.945068 (E_RNA) where: Base-Base interactions energy: -261.389 where: short stacking energy: -117.898 Base-Backbone interact. energy: -1.084 local terms energy: -115.472196 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -357.355980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.355980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.635657 (E_RNA) where: Base-Base interactions energy: -228.744 where: short stacking energy: -97.984 Base-Backbone interact. energy: -0.373 local terms energy: -128.518570 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -26.602 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -342.061950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.061950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.306197 (E_RNA) where: Base-Base interactions energy: -237.067 where: short stacking energy: -93.755 Base-Backbone interact. energy: -0.418 local terms energy: -104.821180 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -21.198 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -345.612749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.612749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.901511 (E_RNA) where: Base-Base interactions energy: -237.304 where: short stacking energy: -96.505 Base-Backbone interact. energy: -0.181 local terms energy: -108.416005 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -22.646 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: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -322.614597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.614597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.217738 (E_RNA) where: Base-Base interactions energy: -220.948 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.606 local terms energy: -101.664447 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -20.975 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -464.330959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.330959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.387614 (E_RNA) where: Base-Base interactions energy: -326.704 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.953 local terms energy: -136.731011 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -33.406 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -429.508401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.508401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.791926 (E_RNA) where: Base-Base interactions energy: -297.871 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.265 local terms energy: -131.655609 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -35.783 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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -458.899496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.899496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.989076 (E_RNA) where: Base-Base interactions energy: -320.274 where: short stacking energy: -128.224 Base-Backbone interact. energy: -0.708 local terms energy: -138.007011 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.090 (S_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: 230 Temperature: 1.050000 Total energy: -441.961612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.961612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.628341 (E_RNA) where: Base-Base interactions energy: -319.549 where: short stacking energy: -124.955 Base-Backbone interact. energy: -1.774 local terms energy: -122.305220 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -389.880400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.880400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.233718 (E_RNA) where: Base-Base interactions energy: -259.625 where: short stacking energy: -106.576 Base-Backbone interact. energy: 1.876 local terms energy: -132.484390 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -388.020427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.020427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.131399 (E_RNA) where: Base-Base interactions energy: -264.422 where: short stacking energy: -112.840 Base-Backbone interact. energy: -0.450 local terms energy: -123.259218 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -37.228 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: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -361.293514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.293514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.375598 (E_RNA) where: Base-Base interactions energy: -255.368 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.749 local terms energy: -105.257989 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -27.441 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: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -349.866116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.866116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.117960 (E_RNA) where: Base-Base interactions energy: -239.066 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.707 local terms energy: -110.345264 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -25.293 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: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -349.098258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.098258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.880088 (E_RNA) where: Base-Base interactions energy: -223.081 where: short stacking energy: -100.321 Base-Backbone interact. energy: -0.235 local terms energy: -126.564428 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -23.830 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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -334.675613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.675613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.316084 (E_RNA) where: Base-Base interactions energy: -219.868 where: short stacking energy: -97.786 Base-Backbone interact. energy: -0.996 local terms energy: -114.452598 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -453.767517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.767517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.807905 (E_RNA) where: Base-Base interactions energy: -309.145 where: short stacking energy: -128.424 Base-Backbone interact. energy: -1.057 local terms energy: -143.605537 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -439.194991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.194991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.298426 (E_RNA) where: Base-Base interactions energy: -299.422 where: short stacking energy: -121.398 Base-Backbone interact. energy: -2.643 local terms energy: -137.234153 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -37.794 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: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -448.233394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.233394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.437414 (E_RNA) where: Base-Base interactions energy: -313.909 where: short stacking energy: -120.762 Base-Backbone interact. energy: -0.120 local terms energy: -134.409099 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -28.596 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: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -438.337606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.337606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.094060 (E_RNA) where: Base-Base interactions energy: -314.935 where: short stacking energy: -121.108 Base-Backbone interact. energy: -1.200 local terms energy: -123.958653 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -375.009590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.009590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.203275 (E_RNA) where: Base-Base interactions energy: -246.559 where: short stacking energy: -101.878 Base-Backbone interact. energy: -0.328 local terms energy: -128.316848 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -29.144 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: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -360.868103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.868103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.832111 (E_RNA) where: Base-Base interactions energy: -246.879 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.121 local terms energy: -114.832344 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -25.471 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: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -362.832206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.832206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.240594 (E_RNA) where: Base-Base interactions energy: -248.156 where: short stacking energy: -103.049 Base-Backbone interact. energy: -0.104 local terms energy: -114.981086 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -29.773 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -386.915934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.915934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.965109 (E_RNA) where: Base-Base interactions energy: -263.456 where: short stacking energy: -117.785 Base-Backbone interact. energy: -0.064 local terms energy: -123.445358 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -350.207087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.207087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.629320 (E_RNA) where: Base-Base interactions energy: -232.793 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.847 local terms energy: -116.989489 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -28.393 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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -352.596653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.596653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.992404 (E_RNA) where: Base-Base interactions energy: -230.351 where: short stacking energy: -102.785 Base-Backbone interact. energy: -0.750 local terms energy: -121.892068 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -25.279 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -457.585566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.585566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.635364 (E_RNA) where: Base-Base interactions energy: -319.803 where: short stacking energy: -131.056 Base-Backbone interact. energy: -0.143 local terms energy: -137.690104 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -446.752338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.752338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.955942 (E_RNA) where: Base-Base interactions energy: -304.150 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.739 local terms energy: -142.067353 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -39.705 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -448.828038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.828038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.002126 (E_RNA) where: Base-Base interactions energy: -320.559 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.713 local terms energy: -127.730172 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -34.879 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: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -443.392185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.392185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.807715 (E_RNA) where: Base-Base interactions energy: -307.734 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.436 local terms energy: -135.637638 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -32.854 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -390.266391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.266391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.508041 (E_RNA) where: Base-Base interactions energy: -260.516 where: short stacking energy: -104.948 Base-Backbone interact. energy: 0.391 local terms energy: -130.382616 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -29.165 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -385.158868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.158868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.479570 (E_RNA) where: Base-Base interactions energy: -265.612 where: short stacking energy: -113.601 Base-Backbone interact. energy: -0.342 local terms energy: -119.526329 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -27.405 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: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -366.926277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.926277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.079553 (E_RNA) where: Base-Base interactions energy: -246.979 where: short stacking energy: -102.785 Base-Backbone interact. energy: -0.116 local terms energy: -119.984728 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -356.469113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.469113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.570833 (E_RNA) where: Base-Base interactions energy: -242.921 where: short stacking energy: -104.952 Base-Backbone interact. energy: 0.044 local terms energy: -113.694177 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -29.442 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -334.623628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.623628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.994288 (E_RNA) where: Base-Base interactions energy: -230.648 where: short stacking energy: -91.688 Base-Backbone interact. energy: -0.227 local terms energy: -104.119447 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -23.407 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -334.763923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.763923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.030503 (E_RNA) where: Base-Base interactions energy: -236.159 where: short stacking energy: -97.029 Base-Backbone interact. energy: 2.102 local terms energy: -100.973782 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -26.076 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: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -466.795992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.795992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.795992 (E_RNA) where: Base-Base interactions energy: -327.287 where: short stacking energy: -131.963 Base-Backbone interact. energy: 0.913 local terms energy: -140.421532 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -440.478555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.478555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.478555 (E_RNA) where: Base-Base interactions energy: -298.502 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.466 local terms energy: -141.511414 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -444.849156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.849156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.272211 (E_RNA) where: Base-Base interactions energy: -310.598 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.414 local terms energy: -134.259399 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -34.003 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -429.510318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.510318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.714416 (E_RNA) where: Base-Base interactions energy: -294.056 where: short stacking energy: -117.231 Base-Backbone interact. energy: -0.945 local terms energy: -134.713361 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -31.644 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: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -378.752308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.752308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.848159 (E_RNA) where: Base-Base interactions energy: -262.717 where: short stacking energy: -122.087 Base-Backbone interact. energy: 0.100 local terms energy: -116.230975 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -31.976 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -384.736595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.736595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.887993 (E_RNA) where: Base-Base interactions energy: -252.913 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.197 local terms energy: -131.778905 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -35.144 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: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -374.623607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.623607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.936001 (E_RNA) where: Base-Base interactions energy: -249.878 where: short stacking energy: -105.211 Base-Backbone interact. energy: 0.799 local terms energy: -125.856667 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -34.835 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: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -361.544765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.544765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.638360 (E_RNA) where: Base-Base interactions energy: -237.920 where: short stacking energy: -103.425 Base-Backbone interact. energy: -0.105 local terms energy: -123.612868 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -26.318 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: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -340.890616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.890616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.210905 (E_RNA) where: Base-Base interactions energy: -221.420 where: short stacking energy: -91.026 Base-Backbone interact. energy: 2.285 local terms energy: -122.075226 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -24.544 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: 233 Temperature: 1.350000 Total energy: -339.930273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.930273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.291122 (E_RNA) where: Base-Base interactions energy: -227.288 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.329 local terms energy: -112.673471 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -26.648 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: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -465.031541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.031541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.447592 (E_RNA) where: Base-Base interactions energy: -319.573 where: short stacking energy: -129.163 Base-Backbone interact. energy: -0.134 local terms energy: -145.740648 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -35.517 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: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -440.250048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.250048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.348891 (E_RNA) where: Base-Base interactions energy: -300.999 where: short stacking energy: -133.269 Base-Backbone interact. energy: -1.552 local terms energy: -137.797815 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -461.532628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.532628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.549358 (E_RNA) where: Base-Base interactions energy: -326.519 where: short stacking energy: -124.862 Base-Backbone interact. energy: 0.274 local terms energy: -135.303818 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -446.798790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.798790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.898902 (E_RNA) where: Base-Base interactions energy: -313.807 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.232 local terms energy: -132.860491 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -384.987037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.987037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079190 (E_RNA) where: Base-Base interactions energy: -254.529 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.231 local terms energy: -130.319158 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -370.019468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.019468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.314441 (E_RNA) where: Base-Base interactions energy: -245.029 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.398 local terms energy: -124.886686 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -30.205 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -366.940725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.940725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.007112 (E_RNA) where: Base-Base interactions energy: -247.151 where: short stacking energy: -107.961 Base-Backbone interact. energy: -0.281 local terms energy: -119.574911 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -349.252365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.252365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.602998 (E_RNA) where: Base-Base interactions energy: -235.551 where: short stacking energy: -93.904 Base-Backbone interact. energy: -0.033 local terms energy: -114.018949 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -19.445 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -348.268501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.268501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.701702 (E_RNA) where: Base-Base interactions energy: -232.046 where: short stacking energy: -97.072 Base-Backbone interact. energy: 0.799 local terms energy: -117.454622 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -26.945 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: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -328.116866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.116866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.625094 (E_RNA) where: Base-Base interactions energy: -217.062 where: short stacking energy: -91.203 Base-Backbone interact. energy: -0.726 local terms energy: -110.836988 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -25.001 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -467.975574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.975574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.200347 (E_RNA) where: Base-Base interactions energy: -321.991 where: short stacking energy: -131.608 Base-Backbone interact. energy: 0.763 local terms energy: -146.971876 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -41.159 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -446.944707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.944707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.143816 (E_RNA) where: Base-Base interactions energy: -302.060 where: short stacking energy: -134.815 Base-Backbone interact. energy: 0.843 local terms energy: -145.925967 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -38.955 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -457.587589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.587589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.724572 (E_RNA) where: Base-Base interactions energy: -323.411 where: short stacking energy: -131.476 Base-Backbone interact. energy: -0.740 local terms energy: -133.573158 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -32.403 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -433.201779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.201779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.240095 (E_RNA) where: Base-Base interactions energy: -305.888 where: short stacking energy: -118.000 Base-Backbone interact. energy: -0.115 local terms energy: -127.236920 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.038 (S_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: 235 Temperature: 1.100000 Total energy: -389.729134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.729134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.312706 (E_RNA) where: Base-Base interactions energy: -260.137 where: short stacking energy: -113.169 Base-Backbone interact. energy: -0.198 local terms energy: -129.977001 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -32.629 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: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -358.268191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.268191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.366304 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -102.814 Base-Backbone interact. energy: -1.327 local terms energy: -114.335168 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -18.498 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -358.662336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.662336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.984432 (E_RNA) where: Base-Base interactions energy: -244.093 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.045 local terms energy: -114.846349 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -28.976 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: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -350.821944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.821944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.823451 (E_RNA) where: Base-Base interactions energy: -236.843 where: short stacking energy: -103.045 Base-Backbone interact. energy: 1.148 local terms energy: -115.128522 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -336.364759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.364759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.477328 (E_RNA) where: Base-Base interactions energy: -229.610 where: short stacking energy: -95.995 Base-Backbone interact. energy: -0.205 local terms energy: -106.662338 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -20.150 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -313.598297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.598297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.998284 (E_RNA) where: Base-Base interactions energy: -216.222 where: short stacking energy: -95.918 Base-Backbone interact. energy: 0.062 local terms energy: -98.838527 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -14.947 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -469.832488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.832488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.914556 (E_RNA) where: Base-Base interactions energy: -328.007 where: short stacking energy: -137.156 Base-Backbone interact. energy: 0.100 local terms energy: -142.008472 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -37.556 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: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -436.370485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.370485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.505367 (E_RNA) where: Base-Base interactions energy: -298.089 where: short stacking energy: -126.563 Base-Backbone interact. energy: 1.356 local terms energy: -139.772394 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -33.982 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -450.917490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.917490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.993195 (E_RNA) where: Base-Base interactions energy: -315.240 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.526 local terms energy: -135.227044 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -36.179 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: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -438.502772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.502772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.617996 (E_RNA) where: Base-Base interactions energy: -305.144 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.238 local terms energy: -133.236381 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -403.389700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.389700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.520157 (E_RNA) where: Base-Base interactions energy: -272.839 where: short stacking energy: -115.984 Base-Backbone interact. energy: -0.567 local terms energy: -130.114267 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -33.837 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: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -370.982587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.982587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.421261 (E_RNA) where: Base-Base interactions energy: -249.341 where: short stacking energy: -108.487 Base-Backbone interact. energy: 0.757 local terms energy: -122.837499 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -28.943 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -363.201530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.201530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.282052 (E_RNA) where: Base-Base interactions energy: -251.290 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.759 local terms energy: -111.232588 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -355.222993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.222993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.340735 (E_RNA) where: Base-Base interactions energy: -244.052 where: short stacking energy: -105.732 Base-Backbone interact. energy: 1.809 local terms energy: -113.097625 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.118 (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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -355.531202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.531202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.028270 (E_RNA) where: Base-Base interactions energy: -237.870 where: short stacking energy: -103.798 Base-Backbone interact. energy: 0.095 local terms energy: -118.253181 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -26.291 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: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -326.815699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.815699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.066881 (E_RNA) where: Base-Base interactions energy: -227.593 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.181 local terms energy: -99.293321 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -16.879 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -476.711758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.711758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.059451 (E_RNA) where: Base-Base interactions energy: -332.508 where: short stacking energy: -133.280 Base-Backbone interact. energy: -0.607 local terms energy: -143.944540 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -39.237 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -459.756098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.756098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.849820 (E_RNA) where: Base-Base interactions energy: -333.657 where: short stacking energy: -133.844 Base-Backbone interact. energy: -0.293 local terms energy: -125.899931 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -35.572 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: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -439.787865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.787865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.844927 (E_RNA) where: Base-Base interactions energy: -298.196 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.168 local terms energy: -141.481066 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -39.529 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -435.277724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.277724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.462725 (E_RNA) where: Base-Base interactions energy: -302.517 where: short stacking energy: -123.762 Base-Backbone interact. energy: 2.200 local terms energy: -135.145946 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -35.209 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -378.895944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.895944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.071805 (E_RNA) where: Base-Base interactions energy: -246.923 where: short stacking energy: -103.913 Base-Backbone interact. energy: -1.070 local terms energy: -131.078778 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -383.883503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.883503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.945083 (E_RNA) where: Base-Base interactions energy: -247.919 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.122 local terms energy: -135.904345 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -28.764 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -357.983607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.983607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.032255 (E_RNA) where: Base-Base interactions energy: -240.794 where: short stacking energy: -107.238 Base-Backbone interact. energy: 0.130 local terms energy: -117.368193 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -346.478332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.478332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.770699 (E_RNA) where: Base-Base interactions energy: -238.464 where: short stacking energy: -95.049 Base-Backbone interact. energy: -0.050 local terms energy: -108.256567 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -25.187 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -349.605177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.605177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.528416 (E_RNA) where: Base-Base interactions energy: -223.723 where: short stacking energy: -101.902 Base-Backbone interact. energy: -0.070 local terms energy: -126.734952 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -337.393339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.393339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.537774 (E_RNA) where: Base-Base interactions energy: -226.254 where: short stacking energy: -100.148 Base-Backbone interact. energy: 0.107 local terms energy: -111.389908 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -29.043 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -463.780424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.780424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.780682 (E_RNA) where: Base-Base interactions energy: -327.840 where: short stacking energy: -124.792 Base-Backbone interact. energy: -1.739 local terms energy: -134.201061 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -459.651982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.651982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.129578 (E_RNA) where: Base-Base interactions energy: -324.089 where: short stacking energy: -129.498 Base-Backbone interact. energy: -1.199 local terms energy: -134.841334 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -421.811157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.811157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.877981 (E_RNA) where: Base-Base interactions energy: -299.954 where: short stacking energy: -121.809 Base-Backbone interact. energy: -0.364 local terms energy: -121.560245 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -425.409497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.409497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.784246 (E_RNA) where: Base-Base interactions energy: -276.002 where: short stacking energy: -122.943 Base-Backbone interact. energy: -1.471 local terms energy: -148.311644 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -39.544 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -403.316051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.316051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.713536 (E_RNA) where: Base-Base interactions energy: -263.778 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.600 local terms energy: -139.336179 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -34.488 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: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -369.738394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.738394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.139046 (E_RNA) where: Base-Base interactions energy: -254.692 where: short stacking energy: -112.433 Base-Backbone interact. energy: -0.429 local terms energy: -115.018369 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -28.060 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: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -350.565000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.565000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.892726 (E_RNA) where: Base-Base interactions energy: -233.403 where: short stacking energy: -97.789 Base-Backbone interact. energy: -0.489 local terms energy: -117.000113 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -21.539 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: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -349.193465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.193465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.475357 (E_RNA) where: Base-Base interactions energy: -234.915 where: short stacking energy: -98.587 Base-Backbone interact. energy: -1.190 local terms energy: -113.370285 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -22.807 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: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -341.857097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.857097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.296985 (E_RNA) where: Base-Base interactions energy: -233.558 where: short stacking energy: -103.534 Base-Backbone interact. energy: 1.056 local terms energy: -109.794273 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -22.325 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -319.608224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.608224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.873284 (E_RNA) where: Base-Base interactions energy: -221.379 where: short stacking energy: -88.803 Base-Backbone interact. energy: 0.206 local terms energy: -98.700461 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -22.220 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -465.487872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.487872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.765904 (E_RNA) where: Base-Base interactions energy: -325.021 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.332 local terms energy: -140.412079 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.756 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: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -460.367110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.367110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.475872 (E_RNA) where: Base-Base interactions energy: -326.292 where: short stacking energy: -124.899 Base-Backbone interact. energy: -0.501 local terms energy: -133.683244 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -34.873 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -423.173593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.173593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.390668 (E_RNA) where: Base-Base interactions energy: -284.479 where: short stacking energy: -115.579 Base-Backbone interact. energy: 1.451 local terms energy: -140.362856 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -33.000 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -400.018643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.018643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.113784 (E_RNA) where: Base-Base interactions energy: -269.636 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.031 local terms energy: -130.446588 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -35.621 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: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -422.134813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.134813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.505424 (E_RNA) where: Base-Base interactions energy: -301.414 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.644 local terms energy: -120.447496 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -376.011635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.011635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.261015 (E_RNA) where: Base-Base interactions energy: -257.012 where: short stacking energy: -100.729 Base-Backbone interact. energy: -0.199 local terms energy: -119.050341 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -33.014 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -363.265141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.265141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.281434 (E_RNA) where: Base-Base interactions energy: -244.417 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.710 local terms energy: -118.154270 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -357.691070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.691070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.744201 (E_RNA) where: Base-Base interactions energy: -252.020 where: short stacking energy: -107.091 Base-Backbone interact. energy: -0.357 local terms energy: -105.367572 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -349.387023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.387023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.618298 (E_RNA) where: Base-Base interactions energy: -230.650 where: short stacking energy: -94.497 Base-Backbone interact. energy: -0.442 local terms energy: -118.526828 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -20.886 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: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -334.200054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.200054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.594691 (E_RNA) where: Base-Base interactions energy: -223.668 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.473 local terms energy: -110.453407 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -23.158 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -463.170690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.170690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.877026 (E_RNA) where: Base-Base interactions energy: -317.058 where: short stacking energy: -129.985 Base-Backbone interact. energy: -2.016 local terms energy: -144.803094 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -38.468 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: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -465.256473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.256473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.422219 (E_RNA) where: Base-Base interactions energy: -325.932 where: short stacking energy: -129.496 Base-Backbone interact. energy: -0.122 local terms energy: -139.368172 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -32.232 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -413.761698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.761698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.851873 (E_RNA) where: Base-Base interactions energy: -284.600 where: short stacking energy: -121.754 Base-Backbone interact. energy: -0.104 local terms energy: -129.147964 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.090 (S_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: 240 Temperature: 1.050000 Total energy: -391.153807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.153807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.373179 (E_RNA) where: Base-Base interactions energy: -269.520 where: short stacking energy: -122.085 Base-Backbone interact. energy: -0.561 local terms energy: -121.292101 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -23.380 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: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -420.844329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.844329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.026332 (E_RNA) where: Base-Base interactions energy: -301.058 where: short stacking energy: -123.040 Base-Backbone interact. energy: -0.609 local terms energy: -119.360167 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.182 (S_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: 240 Temperature: 1.150000 Total energy: -370.779058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.779058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.022882 (E_RNA) where: Base-Base interactions energy: -247.528 where: short stacking energy: -101.779 Base-Backbone interact. energy: -0.493 local terms energy: -123.001732 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -21.549 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -363.527076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.527076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.963622 (E_RNA) where: Base-Base interactions energy: -234.657 where: short stacking energy: -97.640 Base-Backbone interact. energy: -0.085 local terms energy: -129.221529 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -351.146416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.146416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.217474 (E_RNA) where: Base-Base interactions energy: -239.291 where: short stacking energy: -97.828 Base-Backbone interact. energy: -0.189 local terms energy: -111.738045 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -339.111707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.111707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.455065 (E_RNA) where: Base-Base interactions energy: -226.343 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.488 local terms energy: -112.624502 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -25.375 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: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -327.517701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.517701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.615419 (E_RNA) where: Base-Base interactions energy: -219.669 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.297 local terms energy: -109.649791 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -460.690926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.690926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.813314 (E_RNA) where: Base-Base interactions energy: -325.273 where: short stacking energy: -126.692 Base-Backbone interact. energy: 0.628 local terms energy: -136.168752 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -31.230 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: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -457.424934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.424934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.488341 (E_RNA) where: Base-Base interactions energy: -320.579 where: short stacking energy: -129.071 Base-Backbone interact. energy: 0.004 local terms energy: -136.912871 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -427.907007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.907007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.018745 (E_RNA) where: Base-Base interactions energy: -297.904 where: short stacking energy: -132.884 Base-Backbone interact. energy: -0.408 local terms energy: -129.706834 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -36.005 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -438.911656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.911656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.049436 (E_RNA) where: Base-Base interactions energy: -301.966 where: short stacking energy: -128.034 Base-Backbone interact. energy: -1.218 local terms energy: -135.865409 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -360.888290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.888290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.129774 (E_RNA) where: Base-Base interactions energy: -243.419 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.274 local terms energy: -117.437085 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.779 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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -363.682494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.682494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.047643 (E_RNA) where: Base-Base interactions energy: -242.536 where: short stacking energy: -103.801 Base-Backbone interact. energy: -0.528 local terms energy: -120.983409 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -25.782 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: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -367.951881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.951881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.033441 (E_RNA) where: Base-Base interactions energy: -253.375 where: short stacking energy: -103.157 Base-Backbone interact. energy: -0.795 local terms energy: -113.863371 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -27.474 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -368.398596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.398596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.774763 (E_RNA) where: Base-Base interactions energy: -247.921 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.791 local terms energy: -120.063491 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -33.290 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -338.111264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.111264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.289722 (E_RNA) where: Base-Base interactions energy: -236.107 where: short stacking energy: -100.177 Base-Backbone interact. energy: -0.527 local terms energy: -101.656517 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -22.982 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: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -337.736834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.736834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.898021 (E_RNA) where: Base-Base interactions energy: -228.612 where: short stacking energy: -105.204 Base-Backbone interact. energy: -0.352 local terms energy: -108.934831 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -31.275 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -468.640363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.640363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.737607 (E_RNA) where: Base-Base interactions energy: -327.907 where: short stacking energy: -129.425 Base-Backbone interact. energy: 0.267 local terms energy: -141.098203 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -446.901780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.901780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.051904 (E_RNA) where: Base-Base interactions energy: -318.638 where: short stacking energy: -120.659 Base-Backbone interact. energy: -0.293 local terms energy: -128.120290 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -34.658 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: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -431.918950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.918950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.079054 (E_RNA) where: Base-Base interactions energy: -292.638 where: short stacking energy: -120.455 Base-Backbone interact. energy: -1.357 local terms energy: -138.084277 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -38.219 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: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -408.008459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.008459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.111653 (E_RNA) where: Base-Base interactions energy: -288.383 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.219 local terms energy: -119.510138 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -30.385 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -380.140846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.140846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.180399 (E_RNA) where: Base-Base interactions energy: -256.675 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.293 local terms energy: -123.212360 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -358.906415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.906415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.127624 (E_RNA) where: Base-Base interactions energy: -235.933 where: short stacking energy: -104.107 Base-Backbone interact. energy: 3.747 local terms energy: -126.942476 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -347.322052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.322052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.378628 (E_RNA) where: Base-Base interactions energy: -240.273 where: short stacking energy: -93.836 Base-Backbone interact. energy: -0.708 local terms energy: -106.397393 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -21.478 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -353.307775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.307775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.859080 (E_RNA) where: Base-Base interactions energy: -236.319 where: short stacking energy: -104.325 Base-Backbone interact. energy: 0.925 local terms energy: -118.464947 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -31.517 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -360.224823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.224823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.288743 (E_RNA) where: Base-Base interactions energy: -255.451 where: short stacking energy: -108.716 Base-Backbone interact. energy: -1.100 local terms energy: -103.737693 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -347.546346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.546346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.814729 (E_RNA) where: Base-Base interactions energy: -236.839 where: short stacking energy: -96.327 Base-Backbone interact. energy: -0.587 local terms energy: -110.388684 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -19.806 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -456.599446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.599446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.042578 (E_RNA) where: Base-Base interactions energy: -311.507 where: short stacking energy: -126.713 Base-Backbone interact. energy: -1.312 local terms energy: -144.223666 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -41.724 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -450.349480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.349480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.429324 (E_RNA) where: Base-Base interactions energy: -309.439 where: short stacking energy: -130.276 Base-Backbone interact. energy: -0.287 local terms energy: -140.702758 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -447.123566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.123566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.211059 (E_RNA) where: Base-Base interactions energy: -307.122 where: short stacking energy: -111.671 Base-Backbone interact. energy: -0.147 local terms energy: -139.942696 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.087 (S_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: 243 Temperature: 1.050000 Total energy: -404.785973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.785973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.972006 (E_RNA) where: Base-Base interactions energy: -278.105 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.826 local terms energy: -126.041630 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -29.807 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: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -372.178762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.178762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.759291 (E_RNA) where: Base-Base interactions energy: -243.636 where: short stacking energy: -108.666 Base-Backbone interact. energy: 1.175 local terms energy: -130.298124 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -29.580 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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -365.494190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.494190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.800099 (E_RNA) where: Base-Base interactions energy: -242.877 where: short stacking energy: -102.800 Base-Backbone interact. energy: 0.662 local terms energy: -123.585528 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -31.569 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -367.113726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.113726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.278290 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -104.700 Base-Backbone interact. energy: 0.053 local terms energy: -124.212961 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -29.410 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: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -366.340439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.340439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.475965 (E_RNA) where: Base-Base interactions energy: -243.147 where: short stacking energy: -101.284 Base-Backbone interact. energy: 0.202 local terms energy: -123.530873 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -31.524 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -338.993669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.993669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.244259 (E_RNA) where: Base-Base interactions energy: -229.513 where: short stacking energy: -106.038 Base-Backbone interact. energy: -0.602 local terms energy: -109.128945 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -27.445 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -317.583064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.583064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.826531 (E_RNA) where: Base-Base interactions energy: -212.284 where: short stacking energy: -88.669 Base-Backbone interact. energy: -0.115 local terms energy: -105.428009 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -22.331 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -457.705523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.705523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.136832 (E_RNA) where: Base-Base interactions energy: -314.893 where: short stacking energy: -132.711 Base-Backbone interact. energy: -2.422 local terms energy: -140.821997 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -457.645436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.645436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.645436 (E_RNA) where: Base-Base interactions energy: -318.183 where: short stacking energy: -136.023 Base-Backbone interact. energy: 0.624 local terms energy: -140.086754 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -441.565843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.565843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.752526 (E_RNA) where: Base-Base interactions energy: -321.827 where: short stacking energy: -130.384 Base-Backbone interact. energy: -0.104 local terms energy: -119.821110 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -36.289 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: 244 Temperature: 1.050000 Total energy: -384.917411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.917411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.983634 (E_RNA) where: Base-Base interactions energy: -268.840 where: short stacking energy: -117.565 Base-Backbone interact. energy: -0.157 local terms energy: -115.986238 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 0.066 (S_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: 244 Temperature: 1.100000 Total energy: -369.752143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.752143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.303650 (E_RNA) where: Base-Base interactions energy: -246.870 where: short stacking energy: -104.471 Base-Backbone interact. energy: 0.217 local terms energy: -123.650390 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -26.910 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -367.667835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.667835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.898623 (E_RNA) where: Base-Base interactions energy: -240.906 where: short stacking energy: -108.229 Base-Backbone interact. energy: -1.227 local terms energy: -125.765018 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -378.075556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.075556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.235343 (E_RNA) where: Base-Base interactions energy: -258.459 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.015 local terms energy: -119.760723 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -30.984 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: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -368.527563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.527563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.715423 (E_RNA) where: Base-Base interactions energy: -237.219 where: short stacking energy: -91.249 Base-Backbone interact. energy: 0.809 local terms energy: -132.305512 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -30.466 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -349.848807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.848807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.075665 (E_RNA) where: Base-Base interactions energy: -243.761 where: short stacking energy: -97.148 Base-Backbone interact. energy: -0.948 local terms energy: -105.367433 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -26.910 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: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -324.936909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.936909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.431727 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -89.154 Base-Backbone interact. energy: -0.935 local terms energy: -105.203153 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -25.473 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -460.181345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.181345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.414896 (E_RNA) where: Base-Base interactions energy: -313.469 where: short stacking energy: -132.734 Base-Backbone interact. energy: -0.087 local terms energy: -146.859341 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -40.741 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: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -454.787768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.787768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.089814 (E_RNA) where: Base-Base interactions energy: -313.658 where: short stacking energy: -128.627 Base-Backbone interact. energy: -0.434 local terms energy: -140.997132 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -446.088685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.088685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.207414 (E_RNA) where: Base-Base interactions energy: -316.162 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.035 local terms energy: -130.011055 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.119 (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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -386.172707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.172707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.285752 (E_RNA) where: Base-Base interactions energy: -254.781 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.724 local terms energy: -130.780986 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -28.752 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: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -377.026911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.500668 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.462 local terms energy: -120.771912 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -32.487 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: 245 Temperature: 1.150000 Total energy: -377.763760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.763760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.215471 (E_RNA) where: Base-Base interactions energy: -255.645 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.798 local terms energy: -121.772368 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -27.647 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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -367.411813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.411813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.505167 (E_RNA) where: Base-Base interactions energy: -240.620 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.233 local terms energy: -126.652423 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -30.871 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -358.908825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.908825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.276479 (E_RNA) where: Base-Base interactions energy: -254.624 where: short stacking energy: -110.552 Base-Backbone interact. energy: -1.279 local terms energy: -103.373168 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -355.196722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.196722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.580458 (E_RNA) where: Base-Base interactions energy: -237.068 where: short stacking energy: -87.724 Base-Backbone interact. energy: -0.010 local terms energy: -118.501892 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -31.136 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -332.271486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.271486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.474842 (E_RNA) where: Base-Base interactions energy: -235.257 where: short stacking energy: -98.552 Base-Backbone interact. energy: -1.327 local terms energy: -95.890521 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -21.074 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -461.701721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.701721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.803208 (E_RNA) where: Base-Base interactions energy: -315.080 where: short stacking energy: -125.343 Base-Backbone interact. energy: 0.113 local terms energy: -146.836080 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -38.142 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: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -459.919888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.919888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.919888 (E_RNA) where: Base-Base interactions energy: -317.830 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.357 local terms energy: -141.732971 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -445.542400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.542400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.731634 (E_RNA) where: Base-Base interactions energy: -315.818 where: short stacking energy: -127.350 Base-Backbone interact. energy: -0.244 local terms energy: -129.669542 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -31.843 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: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -380.778409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.778409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.820431 (E_RNA) where: Base-Base interactions energy: -260.494 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.149 local terms energy: -120.177746 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -33.376 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: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -378.749720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.749720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.793450 (E_RNA) where: Base-Base interactions energy: -248.247 where: short stacking energy: -100.814 Base-Backbone interact. energy: 0.034 local terms energy: -130.580203 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -31.036 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: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -363.558048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.558048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.693059 (E_RNA) where: Base-Base interactions energy: -245.956 where: short stacking energy: -105.714 Base-Backbone interact. energy: -0.500 local terms energy: -117.237204 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -27.516 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -359.108405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.108405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.345371 (E_RNA) where: Base-Base interactions energy: -244.630 where: short stacking energy: -94.137 Base-Backbone interact. energy: 0.318 local terms energy: -115.033299 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -22.451 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -363.692316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.692316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.962645 (E_RNA) where: Base-Base interactions energy: -255.440 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.727 local terms energy: -107.795993 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -29.965 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: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -352.017865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.017865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.312295 (E_RNA) where: Base-Base interactions energy: -233.694 where: short stacking energy: -92.721 Base-Backbone interact. energy: -0.515 local terms energy: -118.104028 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -28.797 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -308.965914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.965914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.272641 (E_RNA) where: Base-Base interactions energy: -223.924 where: short stacking energy: -84.278 Base-Backbone interact. energy: 3.424 local terms energy: -88.772671 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -14.839 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: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -459.622236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.622236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.958303 (E_RNA) where: Base-Base interactions energy: -317.550 where: short stacking energy: -133.424 Base-Backbone interact. energy: 0.332 local terms energy: -142.740511 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -39.120 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: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -449.946476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.946476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.023988 (E_RNA) where: Base-Base interactions energy: -315.919 where: short stacking energy: -121.522 Base-Backbone interact. energy: 0.201 local terms energy: -134.305271 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -32.960 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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -452.182130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.182130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.317560 (E_RNA) where: Base-Base interactions energy: -329.680 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.863 local terms energy: -121.774594 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -25.915 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -403.549274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.549274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.706399 (E_RNA) where: Base-Base interactions energy: -277.270 where: short stacking energy: -109.479 Base-Backbone interact. energy: -0.853 local terms energy: -125.582849 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.157 (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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -372.691658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.691658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.060373 (E_RNA) where: Base-Base interactions energy: -253.178 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.050 local terms energy: -119.832680 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -26.191 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -366.609023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.609023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.804193 (E_RNA) where: Base-Base interactions energy: -248.538 where: short stacking energy: -98.086 Base-Backbone interact. energy: 0.832 local terms energy: -119.098113 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -30.217 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -349.710965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.710965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.896690 (E_RNA) where: Base-Base interactions energy: -229.668 where: short stacking energy: -93.919 Base-Backbone interact. energy: -1.171 local terms energy: -119.058163 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -29.060 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: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -363.589799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.589799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.223450 (E_RNA) where: Base-Base interactions energy: -239.118 where: short stacking energy: -104.984 Base-Backbone interact. energy: -0.801 local terms energy: -124.304403 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -33.428 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -352.471777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.471777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.537319 (E_RNA) where: Base-Base interactions energy: -251.196 where: short stacking energy: -110.771 Base-Backbone interact. energy: -0.325 local terms energy: -101.015580 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -324.348570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.348570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.647387 (E_RNA) where: Base-Base interactions energy: -224.346 where: short stacking energy: -88.678 Base-Backbone interact. energy: -0.769 local terms energy: -99.532338 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -25.931 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -455.125380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.125380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.188587 (E_RNA) where: Base-Base interactions energy: -307.826 where: short stacking energy: -138.342 Base-Backbone interact. energy: -0.337 local terms energy: -147.025777 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -449.310226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.310226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.325690 (E_RNA) where: Base-Base interactions energy: -306.038 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.112 local terms energy: -143.176421 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -450.256349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.256349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.264397 (E_RNA) where: Base-Base interactions energy: -318.904 where: short stacking energy: -121.401 Base-Backbone interact. energy: 0.038 local terms energy: -131.399073 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.008 (S_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: 248 Temperature: 1.050000 Total energy: -425.390837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.390837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.668272 (E_RNA) where: Base-Base interactions energy: -307.743 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.227 local terms energy: -117.698706 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -37.659 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: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -389.797824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.797824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.892826 (E_RNA) where: Base-Base interactions energy: -261.847 where: short stacking energy: -123.358 Base-Backbone interact. energy: -0.160 local terms energy: -127.886215 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -34.071 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -372.803253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.803253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.410727 (E_RNA) where: Base-Base interactions energy: -261.314 where: short stacking energy: -103.034 Base-Backbone interact. energy: -0.943 local terms energy: -111.153454 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -23.794 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -357.405326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.405326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.943805 (E_RNA) where: Base-Base interactions energy: -249.505 where: short stacking energy: -108.666 Base-Backbone interact. energy: -0.351 local terms energy: -108.087038 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -27.623 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -363.976575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.976575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.238070 (E_RNA) where: Base-Base interactions energy: -241.554 where: short stacking energy: -103.278 Base-Backbone interact. energy: -0.374 local terms energy: -122.310640 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -26.342 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -337.204318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.204318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.407571 (E_RNA) where: Base-Base interactions energy: -234.844 where: short stacking energy: -105.708 Base-Backbone interact. energy: 0.535 local terms energy: -103.099375 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -26.847 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: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -343.257573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.257573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.450479 (E_RNA) where: Base-Base interactions energy: -244.444 where: short stacking energy: -101.472 Base-Backbone interact. energy: 0.138 local terms energy: -99.144619 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -24.563 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -466.199643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.199643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.565343 (E_RNA) where: Base-Base interactions energy: -324.374 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.137 local terms energy: -142.055108 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -40.608 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: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -466.546004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.546004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.546985 (E_RNA) where: Base-Base interactions energy: -312.718 where: short stacking energy: -129.680 Base-Backbone interact. energy: -1.342 local terms energy: -152.487072 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -451.022849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.022849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.383198 (E_RNA) where: Base-Base interactions energy: -318.260 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.710 local terms energy: -132.412538 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -29.518 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: 249 Temperature: 1.050000 Total energy: -418.773151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.773151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.253507 (E_RNA) where: Base-Base interactions energy: -284.547 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.128 local terms energy: -134.578953 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -378.831428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.831428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.910717 (E_RNA) where: Base-Base interactions energy: -257.718 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.421 local terms energy: -120.771372 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -375.087141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.087141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.411061 (E_RNA) where: Base-Base interactions energy: -250.182 where: short stacking energy: -113.513 Base-Backbone interact. energy: 0.294 local terms energy: -125.523754 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -30.885 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: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -362.849703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.849703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.380505 (E_RNA) where: Base-Base interactions energy: -243.202 where: short stacking energy: -100.804 Base-Backbone interact. energy: 0.037 local terms energy: -120.215246 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -25.016 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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -374.040201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.040201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.642811 (E_RNA) where: Base-Base interactions energy: -273.455 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.813 local terms energy: -101.374637 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -357.324772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.324772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.842230 (E_RNA) where: Base-Base interactions energy: -243.103 where: short stacking energy: -104.430 Base-Backbone interact. energy: -0.453 local terms energy: -114.286894 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -28.998 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: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -332.991597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.991597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.283436 (E_RNA) where: Base-Base interactions energy: -225.351 where: short stacking energy: -91.070 Base-Backbone interact. energy: -1.284 local terms energy: -106.648105 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -27.152 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: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -463.872752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.872752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.274453 (E_RNA) where: Base-Base interactions energy: -319.746 where: short stacking energy: -125.883 Base-Backbone interact. energy: -0.299 local terms energy: -144.229842 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -33.631 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -449.170961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.170961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.474705 (E_RNA) where: Base-Base interactions energy: -312.808 where: short stacking energy: -125.619 Base-Backbone interact. energy: -0.203 local terms energy: -136.463220 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -39.065 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: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -444.401783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.401783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.621910 (E_RNA) where: Base-Base interactions energy: -307.741 where: short stacking energy: -117.753 Base-Backbone interact. energy: -0.547 local terms energy: -136.333629 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -32.492 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -420.714725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.714725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.965428 (E_RNA) where: Base-Base interactions energy: -292.606 where: short stacking energy: -117.737 Base-Backbone interact. energy: -1.106 local terms energy: -127.253506 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -27.582 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -387.263621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.263621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.342584 (E_RNA) where: Base-Base interactions energy: -261.619 where: short stacking energy: -113.511 Base-Backbone interact. energy: -0.705 local terms energy: -125.018295 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -371.468575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.468575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.515938 (E_RNA) where: Base-Base interactions energy: -247.406 where: short stacking energy: -107.884 Base-Backbone interact. energy: -0.408 local terms energy: -123.702007 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -402.779828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.779828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.987982 (E_RNA) where: Base-Base interactions energy: -288.187 where: short stacking energy: -111.111 Base-Backbone interact. energy: -0.029 local terms energy: -114.771922 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -31.577 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -338.245937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.245937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.223353 (E_RNA) where: Base-Base interactions energy: -229.098 where: short stacking energy: -95.765 Base-Backbone interact. energy: -0.124 local terms energy: -110.001776 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -357.699546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.699546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.061778 (E_RNA) where: Base-Base interactions energy: -245.408 where: short stacking energy: -108.092 Base-Backbone interact. energy: -0.623 local terms energy: -112.030528 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -25.022 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -344.529174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.529174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.659705 (E_RNA) where: Base-Base interactions energy: -234.578 where: short stacking energy: -96.780 Base-Backbone interact. energy: 1.254 local terms energy: -111.336073 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -25.145 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: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -467.837089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.837089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.154446 (E_RNA) where: Base-Base interactions energy: -326.714 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.034 local terms energy: -141.406334 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -468.273788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.273788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.596232 (E_RNA) where: Base-Base interactions energy: -322.580 where: short stacking energy: -124.650 Base-Backbone interact. energy: -1.185 local terms energy: -144.831170 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -34.394 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -442.655415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.655415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.742991 (E_RNA) where: Base-Base interactions energy: -298.535 where: short stacking energy: -132.132 Base-Backbone interact. energy: -1.443 local terms energy: -142.765083 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -415.525682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.525682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626735 (E_RNA) where: Base-Base interactions energy: -293.360 where: short stacking energy: -120.256 Base-Backbone interact. energy: -2.824 local terms energy: -119.442265 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -30.214 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -386.911822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.911822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.019497 (E_RNA) where: Base-Base interactions energy: -262.800 where: short stacking energy: -114.136 Base-Backbone interact. energy: -0.410 local terms energy: -123.810313 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -28.032 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -417.562030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.562030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.794947 (E_RNA) where: Base-Base interactions energy: -287.216 where: short stacking energy: -109.973 Base-Backbone interact. energy: -0.308 local terms energy: -130.271632 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -28.884 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -382.117039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.117039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.312804 (E_RNA) where: Base-Base interactions energy: -263.089 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.461 local terms energy: -118.763629 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -29.002 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -362.338426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.338426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.384957 (E_RNA) where: Base-Base interactions energy: -252.430 where: short stacking energy: -107.697 Base-Backbone interact. energy: -0.381 local terms energy: -109.573768 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -321.761993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.761993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.910083 (E_RNA) where: Base-Base interactions energy: -216.528 where: short stacking energy: -82.716 Base-Backbone interact. energy: -0.167 local terms energy: -105.214946 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -24.508 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -320.909339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.909339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.071556 (E_RNA) where: Base-Base interactions energy: -221.383 where: short stacking energy: -87.174 Base-Backbone interact. energy: 0.233 local terms energy: -99.921173 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -20.079 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -457.442989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.442989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.590388 (E_RNA) where: Base-Base interactions energy: -326.771 where: short stacking energy: -125.925 Base-Backbone interact. energy: -0.850 local terms energy: -129.969107 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -30.281 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: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -459.908699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.908699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.998156 (E_RNA) where: Base-Base interactions energy: -328.531 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.533 local terms energy: -130.934708 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -434.616353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.616353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.621327 (E_RNA) where: Base-Base interactions energy: -292.495 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.401 local terms energy: -141.725375 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -433.412130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.412130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.782212 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -127.568 Base-Backbone interact. energy: 1.059 local terms energy: -129.650256 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -27.572 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -420.549263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.549263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.637857 (E_RNA) where: Base-Base interactions energy: -302.017 where: short stacking energy: -116.018 Base-Backbone interact. energy: -0.157 local terms energy: -118.463979 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 0.089 (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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -389.130684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.130684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.249079 (E_RNA) where: Base-Base interactions energy: -281.548 where: short stacking energy: -118.403 Base-Backbone interact. energy: 1.012 local terms energy: -108.712915 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -371.124297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.124297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.475831 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -108.222 Base-Backbone interact. energy: -0.352 local terms energy: -111.566216 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -34.941 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -365.031434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.031434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.039050 (E_RNA) where: Base-Base interactions energy: -258.192 where: short stacking energy: -104.083 Base-Backbone interact. energy: -0.616 local terms energy: -106.231316 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -346.566528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.566528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.737906 (E_RNA) where: Base-Base interactions energy: -232.190 where: short stacking energy: -101.959 Base-Backbone interact. energy: -0.416 local terms energy: -114.131655 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -26.592 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: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -337.357744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.357744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.749209 (E_RNA) where: Base-Base interactions energy: -234.025 where: short stacking energy: -91.935 Base-Backbone interact. energy: 1.033 local terms energy: -104.757777 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -20.419 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -465.807926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.807926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.001419 (E_RNA) where: Base-Base interactions energy: -330.123 where: short stacking energy: -125.488 Base-Backbone interact. energy: -0.699 local terms energy: -135.179005 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -32.421 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: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -452.953590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.953590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.256142 (E_RNA) where: Base-Base interactions energy: -323.368 where: short stacking energy: -134.904 Base-Backbone interact. energy: -0.649 local terms energy: -129.239473 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -37.102 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: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -449.348890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.348890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.704548 (E_RNA) where: Base-Base interactions energy: -310.044 where: short stacking energy: -125.775 Base-Backbone interact. energy: -0.791 local terms energy: -138.868977 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -38.502 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -426.327384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.327384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.514194 (E_RNA) where: Base-Base interactions energy: -303.039 where: short stacking energy: -111.083 Base-Backbone interact. energy: 1.896 local terms energy: -125.371041 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -26.472 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: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -415.302618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.302618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.656721 (E_RNA) where: Base-Base interactions energy: -288.779 where: short stacking energy: -113.650 Base-Backbone interact. energy: -0.684 local terms energy: -126.193753 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -30.421 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: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -388.409864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.409864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.964140 (E_RNA) where: Base-Base interactions energy: -258.771 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.010 local terms energy: -130.182502 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -31.827 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -363.965668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.965668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.156378 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.096 local terms energy: -119.260802 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -365.262891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.262891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.642986 (E_RNA) where: Base-Base interactions energy: -248.421 where: short stacking energy: -110.683 Base-Backbone interact. energy: 0.541 local terms energy: -117.763154 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -28.251 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -337.580583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.580583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.171204 (E_RNA) where: Base-Base interactions energy: -227.552 where: short stacking energy: -96.854 Base-Backbone interact. energy: -0.503 local terms energy: -110.115824 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -25.508 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -345.120892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.120892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.482020 (E_RNA) where: Base-Base interactions energy: -239.579 where: short stacking energy: -91.135 Base-Backbone interact. energy: -1.271 local terms energy: -104.632117 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -28.251 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -455.963365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.963365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.187545 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.630 local terms energy: -140.689099 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -441.091954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.091954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.192885 (E_RNA) where: Base-Base interactions energy: -298.676 where: short stacking energy: -119.486 Base-Backbone interact. energy: -0.520 local terms energy: -141.997323 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -33.838 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: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -453.478613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.478613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.546100 (E_RNA) where: Base-Base interactions energy: -314.389 where: short stacking energy: -123.483 Base-Backbone interact. energy: 0.167 local terms energy: -139.324868 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -426.351532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.351532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.396010 (E_RNA) where: Base-Base interactions energy: -292.067 where: short stacking energy: -107.011 Base-Backbone interact. energy: 0.675 local terms energy: -135.003962 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -33.144 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -389.814966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.814966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.092429 (E_RNA) where: Base-Base interactions energy: -253.525 where: short stacking energy: -115.040 Base-Backbone interact. energy: -0.411 local terms energy: -136.156502 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -31.259 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: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -406.529559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.529559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.620188 (E_RNA) where: Base-Base interactions energy: -290.234 where: short stacking energy: -114.984 Base-Backbone interact. energy: 0.713 local terms energy: -117.099756 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -26.474 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: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -357.454152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.454152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.788922 (E_RNA) where: Base-Base interactions energy: -239.309 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.411 local terms energy: -118.069071 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -25.669 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -352.479898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.479898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.735761 (E_RNA) where: Base-Base interactions energy: -235.881 where: short stacking energy: -102.945 Base-Backbone interact. energy: -0.298 local terms energy: -116.556726 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -27.788 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -344.783474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.783474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.973746 (E_RNA) where: Base-Base interactions energy: -238.998 where: short stacking energy: -92.790 Base-Backbone interact. energy: -0.354 local terms energy: -105.621516 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -24.457 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: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -334.366512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.366512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.480245 (E_RNA) where: Base-Base interactions energy: -230.786 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.696 local terms energy: -102.998238 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -23.819 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -466.518182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.518182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.119593 (E_RNA) where: Base-Base interactions energy: -339.940 where: short stacking energy: -126.009 Base-Backbone interact. energy: -0.328 local terms energy: -126.851819 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -32.383 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -454.094291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.094291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.131455 (E_RNA) where: Base-Base interactions energy: -317.782 where: short stacking energy: -129.878 Base-Backbone interact. energy: -0.866 local terms energy: -135.483270 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.037 (S_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: 255 Temperature: 1.000000 Total energy: -430.212239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.212239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.409775 (E_RNA) where: Base-Base interactions energy: -295.536 where: short stacking energy: -124.970 Base-Backbone interact. energy: -0.043 local terms energy: -134.831408 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -36.522 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -431.546629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.546629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.735944 (E_RNA) where: Base-Base interactions energy: -298.451 where: short stacking energy: -118.574 Base-Backbone interact. energy: -0.116 local terms energy: -133.168825 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -30.856 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -365.196546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.196546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.454837 (E_RNA) where: Base-Base interactions energy: -241.528 where: short stacking energy: -107.654 Base-Backbone interact. energy: -0.883 local terms energy: -123.043392 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -22.780 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -407.447012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.447012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.683264 (E_RNA) where: Base-Base interactions energy: -285.598 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.544 local terms energy: -121.540699 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -374.735740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.735740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.991887 (E_RNA) where: Base-Base interactions energy: -248.027 where: short stacking energy: -109.149 Base-Backbone interact. energy: -0.105 local terms energy: -126.859682 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -31.200 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: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -364.675630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.675630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.235163 (E_RNA) where: Base-Base interactions energy: -247.722 where: short stacking energy: -112.339 Base-Backbone interact. energy: 1.553 local terms energy: -119.065868 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -34.373 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: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -347.602966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.602966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.611013 (E_RNA) where: Base-Base interactions energy: -244.793 where: short stacking energy: -107.858 Base-Backbone interact. energy: 2.048 local terms energy: -104.866172 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.008 (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: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -331.748064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.748064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.116821 (E_RNA) where: Base-Base interactions energy: -219.225 where: short stacking energy: -90.683 Base-Backbone interact. energy: -0.400 local terms energy: -112.492254 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -22.194 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -454.558379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.558379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.411586 (E_RNA) where: Base-Base interactions energy: -314.232 where: short stacking energy: -121.016 Base-Backbone interact. energy: -1.718 local terms energy: -140.462246 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -476.795788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.795788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.929258 (E_RNA) where: Base-Base interactions energy: -341.981 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.574 local terms energy: -134.374057 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -37.954 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -431.751558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.751558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.201450 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -115.479 Base-Backbone interact. energy: -0.075 local terms energy: -127.116018 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -29.491 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -415.257337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.257337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.273689 (E_RNA) where: Base-Base interactions energy: -276.975 where: short stacking energy: -124.293 Base-Backbone interact. energy: 0.464 local terms energy: -138.762904 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -407.894402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.894402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.113342 (E_RNA) where: Base-Base interactions energy: -277.880 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.290 local terms energy: -129.943761 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -29.078 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -363.840273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.840273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.211545 (E_RNA) where: Base-Base interactions energy: -246.105 where: short stacking energy: -100.983 Base-Backbone interact. energy: -1.061 local terms energy: -117.045562 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -32.329 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -362.544814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.544814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.699425 (E_RNA) where: Base-Base interactions energy: -239.033 where: short stacking energy: -102.374 Base-Backbone interact. energy: -0.706 local terms energy: -122.960282 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -30.123 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -357.986622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.986622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.053694 (E_RNA) where: Base-Base interactions energy: -245.402 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.483 local terms energy: -112.169173 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -353.842174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.842174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.424943 (E_RNA) where: Base-Base interactions energy: -237.740 where: short stacking energy: -105.702 Base-Backbone interact. energy: -1.073 local terms energy: -115.611924 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -28.789 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: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -342.346508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.346508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.936560 (E_RNA) where: Base-Base interactions energy: -235.707 where: short stacking energy: -103.993 Base-Backbone interact. energy: 0.972 local terms energy: -108.201477 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -24.837 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -456.550002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.550002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.644959 (E_RNA) where: Base-Base interactions energy: -322.185 where: short stacking energy: -125.911 Base-Backbone interact. energy: -0.636 local terms energy: -133.823406 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -31.373 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: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -452.194755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.194755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.215044 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.947 local terms energy: -131.444986 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -448.687106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.687106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.952681 (E_RNA) where: Base-Base interactions energy: -308.938 where: short stacking energy: -134.681 Base-Backbone interact. energy: 0.908 local terms energy: -140.923110 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -427.360027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.360027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.533025 (E_RNA) where: Base-Base interactions energy: -300.197 where: short stacking energy: -114.135 Base-Backbone interact. energy: -0.360 local terms energy: -126.975764 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -26.728 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: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -404.855982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.855982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.101614 (E_RNA) where: Base-Base interactions energy: -274.788 where: short stacking energy: -119.554 Base-Backbone interact. energy: -0.512 local terms energy: -129.802339 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -35.919 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -368.524916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.524916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.849418 (E_RNA) where: Base-Base interactions energy: -259.211 where: short stacking energy: -108.181 Base-Backbone interact. energy: -1.331 local terms energy: -108.308070 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -26.044 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: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -367.165506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.165506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.302240 (E_RNA) where: Base-Base interactions energy: -260.002 where: short stacking energy: -122.844 Base-Backbone interact. energy: -0.232 local terms energy: -107.067891 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -25.362 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -353.547305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.547305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.964292 (E_RNA) where: Base-Base interactions energy: -242.971 where: short stacking energy: -98.245 Base-Backbone interact. energy: -0.131 local terms energy: -110.862639 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -25.850 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -343.042717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.042717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.591046 (E_RNA) where: Base-Base interactions energy: -227.796 where: short stacking energy: -97.738 Base-Backbone interact. energy: -0.218 local terms energy: -115.576526 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -23.262 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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -320.242636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.242636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.887252 (E_RNA) where: Base-Base interactions energy: -209.605 where: short stacking energy: -86.410 Base-Backbone interact. energy: 0.642 local terms energy: -111.923997 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -20.243 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: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -455.553863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.553863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.771424 (E_RNA) where: Base-Base interactions energy: -313.105 where: short stacking energy: -118.103 Base-Backbone interact. energy: 0.534 local terms energy: -143.200489 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -451.031705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.031705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.914332 (E_RNA) where: Base-Base interactions energy: -329.451 where: short stacking energy: -133.322 Base-Backbone interact. energy: -1.710 local terms energy: -121.753056 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -440.417448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.417448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.609715 (E_RNA) where: Base-Base interactions energy: -300.707 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.787 local terms energy: -139.116183 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -33.067 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -430.796095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.796095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.892492 (E_RNA) where: Base-Base interactions energy: -307.762 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.100 local terms energy: -123.030214 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -35.356 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: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -431.582534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.582534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.773258 (E_RNA) where: Base-Base interactions energy: -304.311 where: short stacking energy: -127.791 Base-Backbone interact. energy: -1.162 local terms energy: -126.300150 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -38.750 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -371.942593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.942593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.037223 (E_RNA) where: Base-Base interactions energy: -243.263 where: short stacking energy: -104.302 Base-Backbone interact. energy: -0.203 local terms energy: -128.571174 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -24.940 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -355.622278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.622278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.031431 (E_RNA) where: Base-Base interactions energy: -237.509 where: short stacking energy: -100.881 Base-Backbone interact. energy: -0.250 local terms energy: -118.272340 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -20.329 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -356.406281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.406281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.440468 (E_RNA) where: Base-Base interactions energy: -239.298 where: short stacking energy: -99.584 Base-Backbone interact. energy: -1.056 local terms energy: -116.085847 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -352.012790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.012790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.482830 (E_RNA) where: Base-Base interactions energy: -233.786 where: short stacking energy: -99.046 Base-Backbone interact. energy: -0.165 local terms energy: -118.530995 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -28.583 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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -344.010745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.010745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.272680 (E_RNA) where: Base-Base interactions energy: -237.755 where: short stacking energy: -106.308 Base-Backbone interact. energy: -0.012 local terms energy: -106.505005 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -20.656 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: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -453.283179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.283179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.416916 (E_RNA) where: Base-Base interactions energy: -317.339 where: short stacking energy: -121.202 Base-Backbone interact. energy: 0.799 local terms energy: -136.877217 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -33.646 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: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -449.792983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.792983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.875412 (E_RNA) where: Base-Base interactions energy: -310.241 where: short stacking energy: -133.824 Base-Backbone interact. energy: -1.275 local terms energy: -138.359127 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -39.020 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -454.128642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.128642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.051019 (E_RNA) where: Base-Base interactions energy: -322.204 where: short stacking energy: -123.381 Base-Backbone interact. energy: -1.387 local terms energy: -131.459547 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -31.953 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: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -442.937665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.937665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.040673 (E_RNA) where: Base-Base interactions energy: -307.048 where: short stacking energy: -117.854 Base-Backbone interact. energy: -0.946 local terms energy: -135.047247 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -35.294 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: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -433.308273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.308273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.445608 (E_RNA) where: Base-Base interactions energy: -300.485 where: short stacking energy: -130.897 Base-Backbone interact. energy: -0.710 local terms energy: -132.250563 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -43.464 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: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -367.175081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.175081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.367765 (E_RNA) where: Base-Base interactions energy: -240.351 where: short stacking energy: -100.211 Base-Backbone interact. energy: -0.351 local terms energy: -126.665737 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -25.219 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: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -363.984590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.984590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.041447 (E_RNA) where: Base-Base interactions energy: -247.713 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.232 local terms energy: -116.095840 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -26.990 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -353.056044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.056044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.276884 (E_RNA) where: Base-Base interactions energy: -236.345 where: short stacking energy: -103.094 Base-Backbone interact. energy: -0.155 local terms energy: -116.777018 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -25.306 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -336.649977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.649977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.795749 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -99.011 Base-Backbone interact. energy: 1.213 local terms energy: -102.809396 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -19.694 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -320.258518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.258518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.543540 (E_RNA) where: Base-Base interactions energy: -207.953 where: short stacking energy: -84.663 Base-Backbone interact. energy: -0.075 local terms energy: -112.515831 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -20.270 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -469.412325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.412325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.551073 (E_RNA) where: Base-Base interactions energy: -330.327 where: short stacking energy: -124.914 Base-Backbone interact. energy: 0.155 local terms energy: -139.378794 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -32.843 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: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -457.434060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.434060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.642011 (E_RNA) where: Base-Base interactions energy: -314.307 where: short stacking energy: -132.003 Base-Backbone interact. energy: 0.337 local terms energy: -143.671974 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -450.407644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.407644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.466740 (E_RNA) where: Base-Base interactions energy: -321.488 where: short stacking energy: -124.014 Base-Backbone interact. energy: -1.285 local terms energy: -127.693927 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -436.276399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.276399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.916307 (E_RNA) where: Base-Base interactions energy: -310.929 where: short stacking energy: -116.433 Base-Backbone interact. energy: -0.537 local terms energy: -125.450354 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -33.628 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -430.217760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.217760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.556882 (E_RNA) where: Base-Base interactions energy: -300.469 where: short stacking energy: -115.618 Base-Backbone interact. energy: -0.022 local terms energy: -130.065035 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -40.707 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -367.237096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.237096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.532120 (E_RNA) where: Base-Base interactions energy: -248.335 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.303 local terms energy: -118.893527 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -24.085 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -362.164697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.164697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.582888 (E_RNA) where: Base-Base interactions energy: -243.005 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.520 local terms energy: -119.057875 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -27.685 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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -359.300769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.300769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.465577 (E_RNA) where: Base-Base interactions energy: -258.565 where: short stacking energy: -110.356 Base-Backbone interact. energy: 2.948 local terms energy: -103.848256 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -24.921 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -334.896285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.896285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.953945 (E_RNA) where: Base-Base interactions energy: -226.252 where: short stacking energy: -98.026 Base-Backbone interact. energy: -0.166 local terms energy: -108.536215 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.058 (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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -326.215775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.215775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.576264 (E_RNA) where: Base-Base interactions energy: -235.517 where: short stacking energy: -97.424 Base-Backbone interact. energy: -0.189 local terms energy: -90.870518 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -23.624 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: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -460.320635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.320635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.434191 (E_RNA) where: Base-Base interactions energy: -327.680 where: short stacking energy: -127.983 Base-Backbone interact. energy: -0.654 local terms energy: -132.099703 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -31.061 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -454.433227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.433227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.735663 (E_RNA) where: Base-Base interactions energy: -317.543 where: short stacking energy: -129.952 Base-Backbone interact. energy: -1.145 local terms energy: -136.047544 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -441.044688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.044688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.450948 (E_RNA) where: Base-Base interactions energy: -322.463 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.119 local terms energy: -118.868653 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -33.730 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: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -429.296879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.296879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.473223 (E_RNA) where: Base-Base interactions energy: -308.793 where: short stacking energy: -127.665 Base-Backbone interact. energy: 0.072 local terms energy: -120.751855 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -426.476462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.476462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.928835 (E_RNA) where: Base-Base interactions energy: -313.105 where: short stacking energy: -108.641 Base-Backbone interact. energy: -0.445 local terms energy: -113.379038 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -30.633 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -366.193764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.193764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.533487 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -104.875 Base-Backbone interact. energy: -1.084 local terms energy: -112.772201 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -25.199 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: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -368.621880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.621880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.091259 (E_RNA) where: Base-Base interactions energy: -249.566 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.057 local terms energy: -119.468698 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -32.981 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -353.596455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.596455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.021293 (E_RNA) where: Base-Base interactions energy: -235.395 where: short stacking energy: -100.739 Base-Backbone interact. energy: -0.062 local terms energy: -118.564425 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -22.118 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -335.611000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.611000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.114898 (E_RNA) where: Base-Base interactions energy: -221.789 where: short stacking energy: -91.142 Base-Backbone interact. energy: -0.422 local terms energy: -113.904200 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -20.526 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -318.129661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.129661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.603929 (E_RNA) where: Base-Base interactions energy: -225.716 where: short stacking energy: -95.224 Base-Backbone interact. energy: -0.096 local terms energy: -94.792155 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -24.996 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: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -463.025033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.025033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.050451 (E_RNA) where: Base-Base interactions energy: -311.708 where: short stacking energy: -124.045 Base-Backbone interact. energy: -0.512 local terms energy: -150.829839 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -463.909542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.909542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.044438 (E_RNA) where: Base-Base interactions energy: -337.877 where: short stacking energy: -124.199 Base-Backbone interact. energy: -0.953 local terms energy: -125.214372 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -25.671 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -449.629201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.629201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.774688 (E_RNA) where: Base-Base interactions energy: -311.689 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.057 local terms energy: -138.028030 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -40.498 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -433.299915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.299915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.415162 (E_RNA) where: Base-Base interactions energy: -314.393 where: short stacking energy: -118.610 Base-Backbone interact. energy: -0.448 local terms energy: -118.574332 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -417.673981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.673981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.103108 (E_RNA) where: Base-Base interactions energy: -298.592 where: short stacking energy: -107.233 Base-Backbone interact. energy: -0.403 local terms energy: -119.108759 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -376.173011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.173011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.514422 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -110.052 Base-Backbone interact. energy: -0.347 local terms energy: -121.687859 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -28.591 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: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -340.358928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.358928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.655356 (E_RNA) where: Base-Base interactions energy: -233.324 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.620 local terms energy: -106.711259 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -24.264 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: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -340.095611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.095611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.765452 (E_RNA) where: Base-Base interactions energy: -225.893 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.973 local terms energy: -113.899450 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -24.272 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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -338.500567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.500567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.431248 (E_RNA) where: Base-Base interactions energy: -215.846 where: short stacking energy: -104.128 Base-Backbone interact. energy: -0.768 local terms energy: -122.817317 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -29.842 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -346.008320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.008320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.341712 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -99.311 Base-Backbone interact. energy: -0.142 local terms energy: -112.446089 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -20.649 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -458.940725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.940725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.190886 (E_RNA) where: Base-Base interactions energy: -313.415 where: short stacking energy: -125.286 Base-Backbone interact. energy: -1.326 local terms energy: -144.449541 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -38.670 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -464.683762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.683762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.925979 (E_RNA) where: Base-Base interactions energy: -327.611 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.410 local terms energy: -136.905667 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -36.775 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -452.851107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.851107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.198501 (E_RNA) where: Base-Base interactions energy: -311.507 where: short stacking energy: -137.435 Base-Backbone interact. energy: -2.469 local terms energy: -139.221706 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -38.752 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -432.750925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.750925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.394625 (E_RNA) where: Base-Base interactions energy: -304.121 where: short stacking energy: -120.699 Base-Backbone interact. energy: -0.282 local terms energy: -128.990973 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -438.320316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.320316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.387755 (E_RNA) where: Base-Base interactions energy: -306.544 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.238 local terms energy: -131.605796 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -372.857540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.857540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.228338 (E_RNA) where: Base-Base interactions energy: -255.335 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.567 local terms energy: -117.325416 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -26.896 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -358.099837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.099837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.276231 (E_RNA) where: Base-Base interactions energy: -237.643 where: short stacking energy: -101.335 Base-Backbone interact. energy: -0.219 local terms energy: -120.413383 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -354.498185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.498185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.876193 (E_RNA) where: Base-Base interactions energy: -243.357 where: short stacking energy: -106.601 Base-Backbone interact. energy: 0.672 local terms energy: -112.191773 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -23.621 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -350.465952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.465952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.848914 (E_RNA) where: Base-Base interactions energy: -231.683 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.493 local terms energy: -118.672905 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -28.897 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -341.991430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.991430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.391135 (E_RNA) where: Base-Base interactions energy: -235.907 where: short stacking energy: -94.786 Base-Backbone interact. energy: -2.189 local terms energy: -104.295044 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -27.825 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -480.803797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.803797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.053134 (E_RNA) where: Base-Base interactions energy: -343.320 where: short stacking energy: -136.129 Base-Backbone interact. energy: -0.441 local terms energy: -137.291884 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -35.618 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: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -452.613315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.613315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.773526 (E_RNA) where: Base-Base interactions energy: -310.969 where: short stacking energy: -127.267 Base-Backbone interact. energy: -1.048 local terms energy: -140.756844 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -40.207 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: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -444.460660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.460660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.480632 (E_RNA) where: Base-Base interactions energy: -315.916 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.087 local terms energy: -128.477616 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -423.846953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.846953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.188533 (E_RNA) where: Base-Base interactions energy: -294.721 where: short stacking energy: -111.181 Base-Backbone interact. energy: -0.039 local terms energy: -129.427986 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -30.294 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: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -428.622572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.622572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.075532 (E_RNA) where: Base-Base interactions energy: -303.686 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.355 local terms energy: -125.034448 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -362.696259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.696259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.926974 (E_RNA) where: Base-Base interactions energy: -244.648 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.361 local terms energy: -117.918072 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -360.744514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.744514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.080489 (E_RNA) where: Base-Base interactions energy: -244.123 where: short stacking energy: -102.690 Base-Backbone interact. energy: 0.229 local terms energy: -117.185809 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -26.287 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -364.295257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.295257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.564472 (E_RNA) where: Base-Base interactions energy: -241.678 where: short stacking energy: -101.103 Base-Backbone interact. energy: -0.115 local terms energy: -122.771287 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -28.196 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -353.556540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.556540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.871514 (E_RNA) where: Base-Base interactions energy: -233.124 where: short stacking energy: -98.434 Base-Backbone interact. energy: -0.850 local terms energy: -119.897430 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -25.951 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -340.899076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.899076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.532606 (E_RNA) where: Base-Base interactions energy: -225.743 where: short stacking energy: -93.235 Base-Backbone interact. energy: -0.070 local terms energy: -115.720044 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -23.453 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: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -469.377950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.377950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.634508 (E_RNA) where: Base-Base interactions energy: -324.312 where: short stacking energy: -128.960 Base-Backbone interact. energy: 0.154 local terms energy: -145.476784 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -34.922 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -452.597284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.597284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.740765 (E_RNA) where: Base-Base interactions energy: -302.202 where: short stacking energy: -132.145 Base-Backbone interact. energy: -1.703 local terms energy: -148.835747 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -39.869 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -444.568983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.568983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.609719 (E_RNA) where: Base-Base interactions energy: -308.827 where: short stacking energy: -129.574 Base-Backbone interact. energy: -0.275 local terms energy: -135.508273 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -425.291913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.291913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.438806 (E_RNA) where: Base-Base interactions energy: -307.198 where: short stacking energy: -118.813 Base-Backbone interact. energy: -1.433 local terms energy: -117.808602 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -419.504922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.504922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.610613 (E_RNA) where: Base-Base interactions energy: -293.746 where: short stacking energy: -107.905 Base-Backbone interact. energy: -0.875 local terms energy: -124.989960 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.106 (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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -364.100010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.100010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.328554 (E_RNA) where: Base-Base interactions energy: -236.442 where: short stacking energy: -95.326 Base-Backbone interact. energy: 1.485 local terms energy: -129.371597 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -20.661 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -362.718542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.718542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.126858 (E_RNA) where: Base-Base interactions energy: -243.039 where: short stacking energy: -101.699 Base-Backbone interact. energy: 0.276 local terms energy: -120.363685 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -28.228 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -364.413409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.413409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.591819 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -103.812 Base-Backbone interact. energy: -0.262 local terms energy: -112.145313 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -23.309 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: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -356.089741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.089741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.776138 (E_RNA) where: Base-Base interactions energy: -252.200 where: short stacking energy: -101.631 Base-Backbone interact. energy: -0.297 local terms energy: -104.279412 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -30.643 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -269.480099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.480099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.595621 (E_RNA) where: Base-Base interactions energy: -197.088 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.222 local terms energy: -75.284885 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -469.688899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.688899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.912565 (E_RNA) where: Base-Base interactions energy: -330.089 where: short stacking energy: -129.230 Base-Backbone interact. energy: -0.822 local terms energy: -139.001394 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -453.528085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.528085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.834733 (E_RNA) where: Base-Base interactions energy: -320.446 where: short stacking energy: -134.249 Base-Backbone interact. energy: 0.906 local terms energy: -134.295438 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -33.396 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -452.544539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.544539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.582405 (E_RNA) where: Base-Base interactions energy: -321.380 where: short stacking energy: -128.728 Base-Backbone interact. energy: -0.659 local terms energy: -130.543258 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -428.808556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.808556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.916319 (E_RNA) where: Base-Base interactions energy: -307.093 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.333 local terms energy: -122.489821 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -25.330 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: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -425.195232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.195232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.549732 (E_RNA) where: Base-Base interactions energy: -303.638 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.898 local terms energy: -121.013768 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -29.905 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: 266 Temperature: 1.150000 Total energy: -353.336738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.336738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.343491 (E_RNA) where: Base-Base interactions energy: -234.203 where: short stacking energy: -100.625 Base-Backbone interact. energy: 3.352 local terms energy: -122.492425 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -387.429440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.429440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.675483 (E_RNA) where: Base-Base interactions energy: -269.532 where: short stacking energy: -122.770 Base-Backbone interact. energy: 0.133 local terms energy: -118.276148 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -32.613 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -364.619464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.619464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.826307 (E_RNA) where: Base-Base interactions energy: -246.311 where: short stacking energy: -104.129 Base-Backbone interact. energy: -0.085 local terms energy: -118.430225 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -25.843 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: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -347.927421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.927421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.615652 (E_RNA) where: Base-Base interactions energy: -247.677 where: short stacking energy: -109.806 Base-Backbone interact. energy: -0.809 local terms energy: -100.129543 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -32.201 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -326.246818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.246818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.867306 (E_RNA) where: Base-Base interactions energy: -218.503 where: short stacking energy: -94.771 Base-Backbone interact. energy: -0.416 local terms energy: -107.948496 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -21.718 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: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -468.548275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.548275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.883959 (E_RNA) where: Base-Base interactions energy: -329.730 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.963 local terms energy: -138.191255 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -34.760 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -464.941916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.941916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.128376 (E_RNA) where: Base-Base interactions energy: -320.039 where: short stacking energy: -128.412 Base-Backbone interact. energy: -1.543 local terms energy: -143.546574 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -36.493 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: 267 Temperature: 1.000000 Total energy: -457.947219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.947219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.403732 (E_RNA) where: Base-Base interactions energy: -314.124 where: short stacking energy: -129.286 Base-Backbone interact. energy: -0.323 local terms energy: -143.956455 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -39.671 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -435.197197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.197197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.242174 (E_RNA) where: Base-Base interactions energy: -316.521 where: short stacking energy: -126.586 Base-Backbone interact. energy: -0.272 local terms energy: -118.449159 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -421.126029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.126029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.719134 (E_RNA) where: Base-Base interactions energy: -310.880 where: short stacking energy: -115.293 Base-Backbone interact. energy: 2.421 local terms energy: -114.259888 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -27.322 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: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -396.127617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.127617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.373140 (E_RNA) where: Base-Base interactions energy: -261.039 where: short stacking energy: -110.254 Base-Backbone interact. energy: -0.632 local terms energy: -134.702758 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -31.817 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: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -343.958480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.958480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.999155 (E_RNA) where: Base-Base interactions energy: -228.961 where: short stacking energy: -91.352 Base-Backbone interact. energy: 0.863 local terms energy: -115.900683 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -367.681107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.681107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.150730 (E_RNA) where: Base-Base interactions energy: -234.626 where: short stacking energy: -94.223 Base-Backbone interact. energy: -0.166 local terms energy: -133.358691 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -362.807818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.807818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.010824 (E_RNA) where: Base-Base interactions energy: -252.263 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.864 local terms energy: -109.884544 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -27.537 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -328.445014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.445014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.889884 (E_RNA) where: Base-Base interactions energy: -218.767 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.254 local terms energy: -109.869130 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -462.332165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.332165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.466794 (E_RNA) where: Base-Base interactions energy: -320.549 where: short stacking energy: -125.198 Base-Backbone interact. energy: -0.964 local terms energy: -140.953565 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -37.468 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -450.780239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.780239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.081926 (E_RNA) where: Base-Base interactions energy: -324.838 where: short stacking energy: -121.739 Base-Backbone interact. energy: -0.440 local terms energy: -125.803682 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -454.405592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.405592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.602080 (E_RNA) where: Base-Base interactions energy: -322.241 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.237 local terms energy: -132.123241 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -42.285 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -438.806405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.806405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.853018 (E_RNA) where: Base-Base interactions energy: -314.188 where: short stacking energy: -123.394 Base-Backbone interact. energy: -0.821 local terms energy: -123.844196 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -424.010324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.010324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.560303 (E_RNA) where: Base-Base interactions energy: -297.130 where: short stacking energy: -113.625 Base-Backbone interact. energy: -1.068 local terms energy: -126.362642 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -397.927897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.927897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.385564 (E_RNA) where: Base-Base interactions energy: -274.957 where: short stacking energy: -109.275 Base-Backbone interact. energy: 1.344 local terms energy: -124.772580 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -30.890 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -370.274484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.274484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.486988 (E_RNA) where: Base-Base interactions energy: -255.250 where: short stacking energy: -111.858 Base-Backbone interact. energy: 0.117 local terms energy: -115.354144 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -29.989 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: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -343.824951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.824951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.584156 (E_RNA) where: Base-Base interactions energy: -227.153 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.751 local terms energy: -116.680630 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -27.172 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: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -336.368509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.368509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.646506 (E_RNA) where: Base-Base interactions energy: -225.883 where: short stacking energy: -93.318 Base-Backbone interact. energy: 0.646 local terms energy: -111.410193 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -22.196 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: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -335.529552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.529552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.065365 (E_RNA) where: Base-Base interactions energy: -231.202 where: short stacking energy: -97.497 Base-Backbone interact. energy: -0.314 local terms energy: -104.549707 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -24.426 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -473.513156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.513156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.681883 (E_RNA) where: Base-Base interactions energy: -333.881 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.162 local terms energy: -139.638980 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -41.232 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: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -456.442462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.442462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.699932 (E_RNA) where: Base-Base interactions energy: -313.679 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.866 local terms energy: -142.155531 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -37.126 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -458.197815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.197815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.288998 (E_RNA) where: Base-Base interactions energy: -325.884 where: short stacking energy: -122.017 Base-Backbone interact. energy: -0.229 local terms energy: -132.176844 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -32.579 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -434.111516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.111516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.386702 (E_RNA) where: Base-Base interactions energy: -305.411 where: short stacking energy: -121.322 Base-Backbone interact. energy: -0.527 local terms energy: -128.448476 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -33.479 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: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -427.768882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.768882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.286341 (E_RNA) where: Base-Base interactions energy: -319.624 where: short stacking energy: -118.735 Base-Backbone interact. energy: -0.015 local terms energy: -110.647178 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -379.945443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.945443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.107278 (E_RNA) where: Base-Base interactions energy: -250.094 where: short stacking energy: -107.736 Base-Backbone interact. energy: -0.346 local terms energy: -129.668042 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -28.872 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -362.392441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.392441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.533040 (E_RNA) where: Base-Base interactions energy: -239.311 where: short stacking energy: -106.728 Base-Backbone interact. energy: -0.160 local terms energy: -123.062678 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -26.220 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: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -350.943281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.943281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.240611 (E_RNA) where: Base-Base interactions energy: -242.604 where: short stacking energy: -100.923 Base-Backbone interact. energy: 0.903 local terms energy: -109.539624 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -24.464 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: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -343.681412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.681412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.761731 (E_RNA) where: Base-Base interactions energy: -238.373 where: short stacking energy: -101.222 Base-Backbone interact. energy: 5.878 local terms energy: -111.267032 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.080 (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: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -325.675562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.675562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.167988 (E_RNA) where: Base-Base interactions energy: -220.269 where: short stacking energy: -92.061 Base-Backbone interact. energy: 6.147 local terms energy: -112.045608 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -18.850 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: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -457.277446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.277446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.412276 (E_RNA) where: Base-Base interactions energy: -308.367 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.166 local terms energy: -148.879339 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -42.731 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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -460.301463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.301463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.631045 (E_RNA) where: Base-Base interactions energy: -323.505 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.293 local terms energy: -136.832651 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -37.494 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -438.519465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.519465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.555728 (E_RNA) where: Base-Base interactions energy: -306.577 where: short stacking energy: -117.964 Base-Backbone interact. energy: -0.833 local terms energy: -131.145496 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -34.152 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: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -446.876732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.876732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.133630 (E_RNA) where: Base-Base interactions energy: -308.253 where: short stacking energy: -115.439 Base-Backbone interact. energy: -1.112 local terms energy: -137.768634 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -32.024 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: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -425.329590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.329590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.165854 (E_RNA) where: Base-Base interactions energy: -315.120 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.421 local terms energy: -111.625088 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -381.365056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.365056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.483588 (E_RNA) where: Base-Base interactions energy: -256.002 where: short stacking energy: -111.419 Base-Backbone interact. energy: -0.166 local terms energy: -125.315908 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.119 (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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -363.889103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.889103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.035471 (E_RNA) where: Base-Base interactions energy: -248.758 where: short stacking energy: -101.648 Base-Backbone interact. energy: -0.691 local terms energy: -114.586212 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -21.338 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: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -348.822846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.822846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.952630 (E_RNA) where: Base-Base interactions energy: -237.741 where: short stacking energy: -93.774 Base-Backbone interact. energy: -0.241 local terms energy: -110.970063 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -25.942 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: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -341.230786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.230786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.302343 (E_RNA) where: Base-Base interactions energy: -227.536 where: short stacking energy: -98.046 Base-Backbone interact. energy: -0.576 local terms energy: -113.189660 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -24.170 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -342.015668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.015668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.364057 (E_RNA) where: Base-Base interactions energy: -246.157 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.700 local terms energy: -95.507123 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -22.585 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -463.050744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.050744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.167284 (E_RNA) where: Base-Base interactions energy: -310.041 where: short stacking energy: -136.510 Base-Backbone interact. energy: -1.113 local terms energy: -152.014161 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.117 (S_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: 271 Temperature: 0.950000 Total energy: -460.970534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.970534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.017518 (E_RNA) where: Base-Base interactions energy: -322.279 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.252 local terms energy: -138.486344 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -436.521574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.521574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.962747 (E_RNA) where: Base-Base interactions energy: -305.083 where: short stacking energy: -116.905 Base-Backbone interact. energy: -0.913 local terms energy: -130.967331 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -426.499015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.499015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.612380 (E_RNA) where: Base-Base interactions energy: -302.709 where: short stacking energy: -112.791 Base-Backbone interact. energy: -1.415 local terms energy: -126.488453 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 4.113 (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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -435.396501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.396501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.579676 (E_RNA) where: Base-Base interactions energy: -310.387 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.943 local terms energy: -124.249329 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -28.756 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -376.299273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.299273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.429121 (E_RNA) where: Base-Base interactions energy: -244.671 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.790 local terms energy: -130.968882 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -31.180 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -368.525625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.525625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.771627 (E_RNA) where: Base-Base interactions energy: -245.805 where: short stacking energy: -109.649 Base-Backbone interact. energy: 0.297 local terms energy: -123.263927 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -29.885 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -353.244877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.244877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.380501 (E_RNA) where: Base-Base interactions energy: -244.440 where: short stacking energy: -102.209 Base-Backbone interact. energy: 0.449 local terms energy: -109.389698 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -25.266 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -347.913469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.913469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.309232 (E_RNA) where: Base-Base interactions energy: -238.310 where: short stacking energy: -103.520 Base-Backbone interact. energy: -0.026 local terms energy: -109.973341 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -26.732 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: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -337.978371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.978371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.551875 (E_RNA) where: Base-Base interactions energy: -231.009 where: short stacking energy: -100.163 Base-Backbone interact. energy: -0.052 local terms energy: -107.490937 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -24.378 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -466.853510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.853510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.435040 (E_RNA) where: Base-Base interactions energy: -320.199 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.465 local terms energy: -146.770727 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -39.472 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -450.873125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.873125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.003242 (E_RNA) where: Base-Base interactions energy: -308.489 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.479 local terms energy: -142.035271 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -39.696 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: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -451.605173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.605173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.739440 (E_RNA) where: Base-Base interactions energy: -315.052 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.766 local terms energy: -135.922309 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -36.892 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: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -434.444060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.444060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.091827 (E_RNA) where: Base-Base interactions energy: -316.467 where: short stacking energy: -122.100 Base-Backbone interact. energy: 0.556 local terms energy: -122.181265 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -450.932784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.932784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.082306 (E_RNA) where: Base-Base interactions energy: -316.859 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.246 local terms energy: -133.977456 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -33.379 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -374.093845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.093845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.270525 (E_RNA) where: Base-Base interactions energy: -241.735 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.330 local terms energy: -132.205474 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -27.475 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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -372.246386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.246386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.486084 (E_RNA) where: Base-Base interactions energy: -249.687 where: short stacking energy: -109.335 Base-Backbone interact. energy: -0.566 local terms energy: -122.233124 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -33.966 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -365.023147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.023147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.025299 (E_RNA) where: Base-Base interactions energy: -260.187 where: short stacking energy: -105.794 Base-Backbone interact. energy: -0.083 local terms energy: -104.755508 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -342.675297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.675297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.963345 (E_RNA) where: Base-Base interactions energy: -228.008 where: short stacking energy: -86.745 Base-Backbone interact. energy: -0.414 local terms energy: -114.541262 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -26.533 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: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -344.810351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.810351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.305778 (E_RNA) where: Base-Base interactions energy: -234.409 where: short stacking energy: -99.012 Base-Backbone interact. energy: -0.108 local terms energy: -110.788248 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -26.393 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: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -470.113497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.113497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.468064 (E_RNA) where: Base-Base interactions energy: -331.391 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.951 local terms energy: -138.125954 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -38.767 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -465.473631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.473631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.629146 (E_RNA) where: Base-Base interactions energy: -328.668 where: short stacking energy: -134.975 Base-Backbone interact. energy: 0.621 local terms energy: -137.582906 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -37.492 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -450.068950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.068950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.327933 (E_RNA) where: Base-Base interactions energy: -308.456 where: short stacking energy: -120.294 Base-Backbone interact. energy: 0.068 local terms energy: -141.940406 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -38.588 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: 273 Temperature: 1.050000 Total energy: -445.818349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.818349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.977938 (E_RNA) where: Base-Base interactions energy: -312.355 where: short stacking energy: -112.652 Base-Backbone interact. energy: -0.736 local terms energy: -132.886803 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -37.643 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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -433.225573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.225573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.480377 (E_RNA) where: Base-Base interactions energy: -305.196 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.805 local terms energy: -129.478615 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -371.570065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.570065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.416616 (E_RNA) where: Base-Base interactions energy: -252.735 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.109 local terms energy: -119.572495 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -360.855577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.855577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.419871 (E_RNA) where: Base-Base interactions energy: -232.289 where: short stacking energy: -94.909 Base-Backbone interact. energy: -0.399 local terms energy: -128.731889 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -356.410110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.410110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.685113 (E_RNA) where: Base-Base interactions energy: -231.738 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.108 local terms energy: -124.838988 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -23.673 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -344.856582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.856582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.153346 (E_RNA) where: Base-Base interactions energy: -227.998 where: short stacking energy: -93.009 Base-Backbone interact. energy: -0.734 local terms energy: -116.422112 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -24.743 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: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -335.850479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.850479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.473734 (E_RNA) where: Base-Base interactions energy: -218.416 where: short stacking energy: -99.464 Base-Backbone interact. energy: 0.703 local terms energy: -118.760946 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -26.192 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -468.076649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.076649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.109450 (E_RNA) where: Base-Base interactions energy: -314.653 where: short stacking energy: -128.798 Base-Backbone interact. energy: -0.788 local terms energy: -152.668849 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.033 (S_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: 274 Temperature: 0.950000 Total energy: -464.862076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.862076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.015840 (E_RNA) where: Base-Base interactions energy: -322.914 where: short stacking energy: -121.970 Base-Backbone interact. energy: 1.494 local terms energy: -143.596170 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -35.319 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: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -453.573029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.573029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.777639 (E_RNA) where: Base-Base interactions energy: -310.078 where: short stacking energy: -135.467 Base-Backbone interact. energy: 0.824 local terms energy: -144.524497 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -445.149224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.149224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.118249 (E_RNA) where: Base-Base interactions energy: -315.174 where: short stacking energy: -118.164 Base-Backbone interact. energy: 1.190 local terms energy: -132.134417 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -34.813 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: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -431.380859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.380859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.412910 (E_RNA) where: Base-Base interactions energy: -311.318 where: short stacking energy: -117.287 Base-Backbone interact. energy: -0.663 local terms energy: -120.432400 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -29.994 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -364.276792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.276792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.326413 (E_RNA) where: Base-Base interactions energy: -253.237 where: short stacking energy: -104.938 Base-Backbone interact. energy: -0.142 local terms energy: -110.946758 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.050 (S_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: 274 Temperature: 1.200000 Total energy: -367.375267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.375267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.516857 (E_RNA) where: Base-Base interactions energy: -266.653 where: short stacking energy: -112.363 Base-Backbone interact. energy: 0.288 local terms energy: -101.152479 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -10.051 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -30.841 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -346.696823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.696823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.903161 (E_RNA) where: Base-Base interactions energy: -225.205 where: short stacking energy: -90.486 Base-Backbone interact. energy: 0.537 local terms energy: -122.234802 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -24.898 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -338.317078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.317078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.582628 (E_RNA) where: Base-Base interactions energy: -243.909 where: short stacking energy: -98.591 Base-Backbone interact. energy: -0.766 local terms energy: -93.908446 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -18.572 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -341.446300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.446300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.671412 (E_RNA) where: Base-Base interactions energy: -222.193 where: short stacking energy: -86.490 Base-Backbone interact. energy: -0.552 local terms energy: -118.926007 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -23.687 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -464.927214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.927214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.259969 (E_RNA) where: Base-Base interactions energy: -316.348 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.679 local terms energy: -148.233365 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -40.331 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -450.184568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.184568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.302368 (E_RNA) where: Base-Base interactions energy: -313.006 where: short stacking energy: -122.616 Base-Backbone interact. energy: -0.950 local terms energy: -136.345913 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -452.713783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.713783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.857659 (E_RNA) where: Base-Base interactions energy: -316.847 where: short stacking energy: -131.010 Base-Backbone interact. energy: 0.064 local terms energy: -136.074443 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -39.013 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: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -425.576441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.576441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.323732 (E_RNA) where: Base-Base interactions energy: -299.763 where: short stacking energy: -108.212 Base-Backbone interact. energy: -0.827 local terms energy: -126.733203 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -428.213996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.213996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.694597 (E_RNA) where: Base-Base interactions energy: -307.504 where: short stacking energy: -123.215 Base-Backbone interact. energy: -0.763 local terms energy: -120.427341 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -32.597 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -382.990241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.990241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.120534 (E_RNA) where: Base-Base interactions energy: -264.095 where: short stacking energy: -115.547 Base-Backbone interact. energy: 1.881 local terms energy: -120.906753 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -30.002 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: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -361.886426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.886426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.202907 (E_RNA) where: Base-Base interactions energy: -239.050 where: short stacking energy: -101.330 Base-Backbone interact. energy: -0.175 local terms energy: -122.977382 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -27.157 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: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -333.158507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.158507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.810962 (E_RNA) where: Base-Base interactions energy: -229.098 where: short stacking energy: -92.697 Base-Backbone interact. energy: -0.939 local terms energy: -103.773689 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -25.290 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: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -347.111552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.111552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.197536 (E_RNA) where: Base-Base interactions energy: -242.650 where: short stacking energy: -99.402 Base-Backbone interact. energy: -0.683 local terms energy: -103.864691 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -356.092914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.092914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.243674 (E_RNA) where: Base-Base interactions energy: -254.174 where: short stacking energy: -104.254 Base-Backbone interact. energy: -0.247 local terms energy: -101.822890 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -23.488 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: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -461.818042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.818042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.146234 (E_RNA) where: Base-Base interactions energy: -315.806 where: short stacking energy: -120.147 Base-Backbone interact. energy: -0.484 local terms energy: -145.856916 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -31.496 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: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -462.190956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.190956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.303029 (E_RNA) where: Base-Base interactions energy: -310.095 where: short stacking energy: -121.428 Base-Backbone interact. energy: -0.352 local terms energy: -151.856300 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -37.214 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -444.538885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.538885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.594946 (E_RNA) where: Base-Base interactions energy: -308.532 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.259 local terms energy: -135.804240 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -37.720 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: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -436.714163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.714163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.886575 (E_RNA) where: Base-Base interactions energy: -308.891 where: short stacking energy: -113.024 Base-Backbone interact. energy: -1.317 local terms energy: -128.678723 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -430.266954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.266954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.358739 (E_RNA) where: Base-Base interactions energy: -303.574 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.187 local terms energy: -126.597529 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -365.926144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.926144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.974744 (E_RNA) where: Base-Base interactions energy: -244.161 where: short stacking energy: -98.505 Base-Backbone interact. energy: -0.536 local terms energy: -121.278445 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -365.046131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.046131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.202921 (E_RNA) where: Base-Base interactions energy: -244.396 where: short stacking energy: -100.596 Base-Backbone interact. energy: -1.272 local terms energy: -119.534853 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -346.815623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.815623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.832751 (E_RNA) where: Base-Base interactions energy: -236.726 where: short stacking energy: -113.511 Base-Backbone interact. energy: -0.298 local terms energy: -110.808983 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -347.566423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.566423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.934685 (E_RNA) where: Base-Base interactions energy: -237.462 where: short stacking energy: -103.175 Base-Backbone interact. energy: -0.192 local terms energy: -110.281008 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -27.663 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -323.633036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.633036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.052901 (E_RNA) where: Base-Base interactions energy: -223.735 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.380 local terms energy: -99.937146 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -28.999 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -471.050899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.050899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.181767 (E_RNA) where: Base-Base interactions energy: -333.642 where: short stacking energy: -132.116 Base-Backbone interact. energy: 1.178 local terms energy: -138.717609 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -32.711 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -447.395227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.395227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.591373 (E_RNA) where: Base-Base interactions energy: -308.936 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.656 local terms energy: -137.999835 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -36.705 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: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -448.239393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.239393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.628820 (E_RNA) where: Base-Base interactions energy: -318.318 where: short stacking energy: -121.138 Base-Backbone interact. energy: -0.189 local terms energy: -130.121244 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -35.106 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: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -438.494073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.494073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.836790 (E_RNA) where: Base-Base interactions energy: -318.970 where: short stacking energy: -116.765 Base-Backbone interact. energy: -0.599 local terms energy: -120.267776 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -405.041927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.041927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.288891 (E_RNA) where: Base-Base interactions energy: -283.049 where: short stacking energy: -109.596 Base-Backbone interact. energy: -1.128 local terms energy: -121.112398 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -27.552 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: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -365.701414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.701414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.993234 (E_RNA) where: Base-Base interactions energy: -253.361 where: short stacking energy: -105.330 Base-Backbone interact. energy: 0.889 local terms energy: -113.521616 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -24.276 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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -364.200807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.200807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.355249 (E_RNA) where: Base-Base interactions energy: -254.061 where: short stacking energy: -110.024 Base-Backbone interact. energy: -1.048 local terms energy: -109.246608 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -30.806 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: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -350.294826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.294826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.743308 (E_RNA) where: Base-Base interactions energy: -243.113 where: short stacking energy: -99.705 Base-Backbone interact. energy: -0.118 local terms energy: -107.512360 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -25.742 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -359.355217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.355217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.718892 (E_RNA) where: Base-Base interactions energy: -239.902 where: short stacking energy: -109.688 Base-Backbone interact. energy: -0.608 local terms energy: -119.208939 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -30.860 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -334.162231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.162231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.185775 (E_RNA) where: Base-Base interactions energy: -218.529 where: short stacking energy: -85.396 Base-Backbone interact. energy: -0.403 local terms energy: -116.253882 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -23.004 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: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -465.722438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.722438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.816040 (E_RNA) where: Base-Base interactions energy: -320.407 where: short stacking energy: -134.441 Base-Backbone interact. energy: 0.095 local terms energy: -145.503693 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -39.780 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: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -456.919463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.919463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.968205 (E_RNA) where: Base-Base interactions energy: -318.519 where: short stacking energy: -126.490 Base-Backbone interact. energy: -1.167 local terms energy: -137.282021 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -433.661803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.661803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.067911 (E_RNA) where: Base-Base interactions energy: -314.541 where: short stacking energy: -116.423 Base-Backbone interact. energy: 0.231 local terms energy: -119.758012 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -30.055 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: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -445.464050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.464050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.511121 (E_RNA) where: Base-Base interactions energy: -310.867 where: short stacking energy: -126.953 Base-Backbone interact. energy: -0.420 local terms energy: -134.224816 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.047 (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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -428.249523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.249523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.386047 (E_RNA) where: Base-Base interactions energy: -303.043 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.222 local terms energy: -125.121242 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -27.603 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -365.916737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.916737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.500711 (E_RNA) where: Base-Base interactions energy: -242.996 where: short stacking energy: -106.020 Base-Backbone interact. energy: 1.439 local terms energy: -124.943097 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -32.794 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -367.939387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.939387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.155527 (E_RNA) where: Base-Base interactions energy: -245.224 where: short stacking energy: -110.932 Base-Backbone interact. energy: -0.119 local terms energy: -122.812039 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -27.733 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -358.642527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.642527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.712304 (E_RNA) where: Base-Base interactions energy: -246.287 where: short stacking energy: -102.917 Base-Backbone interact. energy: -0.617 local terms energy: -111.807725 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -31.388 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: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -371.456032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.456032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.826070 (E_RNA) where: Base-Base interactions energy: -258.705 where: short stacking energy: -109.857 Base-Backbone interact. energy: -0.268 local terms energy: -112.853243 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -29.136 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -324.461157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.461157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.681449 (E_RNA) where: Base-Base interactions energy: -221.273 where: short stacking energy: -83.577 Base-Backbone interact. energy: 0.984 local terms energy: -104.392769 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -17.975 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: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -459.460338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.460338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.594821 (E_RNA) where: Base-Base interactions energy: -316.761 where: short stacking energy: -133.643 Base-Backbone interact. energy: -0.512 local terms energy: -142.320915 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -38.945 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: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -450.918679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.918679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.137968 (E_RNA) where: Base-Base interactions energy: -327.429 where: short stacking energy: -121.810 Base-Backbone interact. energy: -1.093 local terms energy: -122.615419 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -36.218 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -437.854127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.854127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.948746 (E_RNA) where: Base-Base interactions energy: -312.526 where: short stacking energy: -123.337 Base-Backbone interact. energy: -0.960 local terms energy: -124.462851 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -31.510 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -430.620193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.620193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.773669 (E_RNA) where: Base-Base interactions energy: -301.309 where: short stacking energy: -117.668 Base-Backbone interact. energy: -0.923 local terms energy: -128.541840 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -447.825218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.825218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.117947 (E_RNA) where: Base-Base interactions energy: -303.772 where: short stacking energy: -130.476 Base-Backbone interact. energy: 0.606 local terms energy: -144.951439 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -38.465 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -368.989378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.989378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.405746 (E_RNA) where: Base-Base interactions energy: -252.154 where: short stacking energy: -108.812 Base-Backbone interact. energy: 1.096 local terms energy: -118.347832 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -381.458176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.458176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.458176 (E_RNA) where: Base-Base interactions energy: -251.880 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.636 local terms energy: -128.941654 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -352.934999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.934999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.188082 (E_RNA) where: Base-Base interactions energy: -242.175 where: short stacking energy: -103.598 Base-Backbone interact. energy: -0.025 local terms energy: -110.988364 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -27.368 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: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -335.533616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.533616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.390728 (E_RNA) where: Base-Base interactions energy: -220.352 where: short stacking energy: -95.069 Base-Backbone interact. energy: -0.141 local terms energy: -115.897998 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -24.544 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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -353.844057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.844057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.196954 (E_RNA) where: Base-Base interactions energy: -246.922 where: short stacking energy: -98.464 Base-Backbone interact. energy: -0.433 local terms energy: -106.842315 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -24.856 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: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -466.477761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.477761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.585316 (E_RNA) where: Base-Base interactions energy: -320.246 where: short stacking energy: -124.022 Base-Backbone interact. energy: -0.391 local terms energy: -145.948268 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -36.239 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: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -452.522057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.522057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.550914 (E_RNA) where: Base-Base interactions energy: -317.653 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.120 local terms energy: -134.778338 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -447.802610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.802610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.571081 (E_RNA) where: Base-Base interactions energy: -312.178 where: short stacking energy: -114.235 Base-Backbone interact. energy: 0.267 local terms energy: -136.660365 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -34.546 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -441.149224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.149224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.649145 (E_RNA) where: Base-Base interactions energy: -314.987 where: short stacking energy: -116.628 Base-Backbone interact. energy: -0.391 local terms energy: -126.270476 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -27.663 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -434.954554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.954554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.156528 (E_RNA) where: Base-Base interactions energy: -296.760 where: short stacking energy: -119.092 Base-Backbone interact. energy: -0.810 local terms energy: -137.586155 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -34.570 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -359.199105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.199105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.342029 (E_RNA) where: Base-Base interactions energy: -253.550 where: short stacking energy: -109.455 Base-Backbone interact. energy: -0.959 local terms energy: -104.833143 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -25.006 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -367.723766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.723766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.956968 (E_RNA) where: Base-Base interactions energy: -254.666 where: short stacking energy: -105.072 Base-Backbone interact. energy: -0.209 local terms energy: -113.082267 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -28.220 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: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -354.187139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.187139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.464424 (E_RNA) where: Base-Base interactions energy: -227.486 where: short stacking energy: -94.097 Base-Backbone interact. energy: -0.910 local terms energy: -126.068400 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -351.989016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.989016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.399536 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.122 local terms energy: -117.488196 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -23.533 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: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -344.108642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.108642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.307910 (E_RNA) where: Base-Base interactions energy: -243.484 where: short stacking energy: -104.512 Base-Backbone interact. energy: 1.201 local terms energy: -102.024192 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -4.995 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -31.544 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: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -459.702370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.702370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.938264 (E_RNA) where: Base-Base interactions energy: -320.633 where: short stacking energy: -126.828 Base-Backbone interact. energy: -0.254 local terms energy: -139.051318 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -36.543 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -456.064838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.064838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.331389 (E_RNA) where: Base-Base interactions energy: -317.533 where: short stacking energy: -130.811 Base-Backbone interact. energy: -0.503 local terms energy: -138.295039 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -32.757 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -438.299439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.299439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.378107 (E_RNA) where: Base-Base interactions energy: -312.630 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.665 local terms energy: -125.083384 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -450.385733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.385733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.507770 (E_RNA) where: Base-Base interactions energy: -312.588 where: short stacking energy: -122.741 Base-Backbone interact. energy: 0.991 local terms energy: -138.911041 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -40.984 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -433.868303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.868303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.400605 (E_RNA) where: Base-Base interactions energy: -309.590 where: short stacking energy: -123.867 Base-Backbone interact. energy: 2.380 local terms energy: -127.190493 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -30.396 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: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -373.662049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.662049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.149624 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -110.153 Base-Backbone interact. energy: -0.071 local terms energy: -124.852068 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -32.322 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -354.996423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.996423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.866235 (E_RNA) where: Base-Base interactions energy: -236.241 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.063 local terms energy: -119.562290 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -32.082 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: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -353.155627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.155627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.544217 (E_RNA) where: Base-Base interactions energy: -228.168 where: short stacking energy: -89.988 Base-Backbone interact. energy: -0.888 local terms energy: -124.488551 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -24.963 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: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -341.628612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.628612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.980029 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -93.872 Base-Backbone interact. energy: -0.296 local terms energy: -106.709942 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -24.386 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -346.371255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.371255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.435004 (E_RNA) where: Base-Base interactions energy: -232.126 where: short stacking energy: -94.644 Base-Backbone interact. energy: 0.111 local terms energy: -114.420518 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -457.065255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.065255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.271616 (E_RNA) where: Base-Base interactions energy: -326.585 where: short stacking energy: -133.805 Base-Backbone interact. energy: 0.543 local terms energy: -131.228959 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -32.176 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: 282 Temperature: 0.950000 Total energy: -449.395135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.395135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.467758 (E_RNA) where: Base-Base interactions energy: -315.653 where: short stacking energy: -126.271 Base-Backbone interact. energy: -0.202 local terms energy: -133.612272 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -437.360235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.360235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.452650 (E_RNA) where: Base-Base interactions energy: -302.872 where: short stacking energy: -118.363 Base-Backbone interact. energy: -0.945 local terms energy: -133.635568 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -443.817521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.817521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.930498 (E_RNA) where: Base-Base interactions energy: -317.502 where: short stacking energy: -126.973 Base-Backbone interact. energy: -0.609 local terms energy: -125.819140 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -35.679 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: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -426.023450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.023450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.464049 (E_RNA) where: Base-Base interactions energy: -302.481 where: short stacking energy: -116.848 Base-Backbone interact. energy: 0.293 local terms energy: -124.276701 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -31.152 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: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -374.071513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.071513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.792675 (E_RNA) where: Base-Base interactions energy: -254.528 where: short stacking energy: -107.170 Base-Backbone interact. energy: -1.364 local terms energy: -118.901101 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -29.264 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: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -357.744719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.744719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.807581 (E_RNA) where: Base-Base interactions energy: -240.919 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.032 local terms energy: -116.856274 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.063 (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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -359.102006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.102006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.445838 (E_RNA) where: Base-Base interactions energy: -246.279 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.248 local terms energy: -112.918799 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -31.690 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: 282 Temperature: 1.300000 Total energy: -334.411447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.411447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.712649 (E_RNA) where: Base-Base interactions energy: -231.941 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.405 local terms energy: -102.366286 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -20.204 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -338.738031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.738031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.060282 (E_RNA) where: Base-Base interactions energy: -235.725 where: short stacking energy: -102.687 Base-Backbone interact. energy: -0.750 local terms energy: -102.585189 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -23.826 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: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -456.768008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.768008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.185152 (E_RNA) where: Base-Base interactions energy: -315.201 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.469 local terms energy: -141.514460 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -452.885509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.885509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.886232 (E_RNA) where: Base-Base interactions energy: -311.767 where: short stacking energy: -120.196 Base-Backbone interact. energy: -0.410 local terms energy: -140.708787 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -447.472660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.472660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.674287 (E_RNA) where: Base-Base interactions energy: -323.256 where: short stacking energy: -125.601 Base-Backbone interact. energy: -1.657 local terms energy: -123.761086 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -31.513 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -441.006585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.006585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.078653 (E_RNA) where: Base-Base interactions energy: -306.784 where: short stacking energy: -117.614 Base-Backbone interact. energy: -0.867 local terms energy: -133.427066 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -32.306 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: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -423.363701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.363701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.664686 (E_RNA) where: Base-Base interactions energy: -300.950 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.358 local terms energy: -122.356007 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -28.421 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -369.669821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.669821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.331255 (E_RNA) where: Base-Base interactions energy: -251.852 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.609 local terms energy: -117.870197 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -360.649230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.649230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.058993 (E_RNA) where: Base-Base interactions energy: -233.663 where: short stacking energy: -98.752 Base-Backbone interact. energy: -0.215 local terms energy: -127.181611 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -29.818 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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -350.139164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.139164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.355163 (E_RNA) where: Base-Base interactions energy: -242.278 where: short stacking energy: -105.511 Base-Backbone interact. energy: -0.775 local terms energy: -107.302491 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -28.402 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: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -340.276260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.276260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.503433 (E_RNA) where: Base-Base interactions energy: -233.837 where: short stacking energy: -95.248 Base-Backbone interact. energy: -0.139 local terms energy: -106.527321 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -25.054 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -323.779961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.779961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.965499 (E_RNA) where: Base-Base interactions energy: -229.770 where: short stacking energy: -104.773 Base-Backbone interact. energy: -1.439 local terms energy: -94.756134 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -457.955465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.955465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.133453 (E_RNA) where: Base-Base interactions energy: -315.118 where: short stacking energy: -138.798 Base-Backbone interact. energy: 0.608 local terms energy: -143.623816 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -41.472 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -452.218401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.218401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.257808 (E_RNA) where: Base-Base interactions energy: -315.621 where: short stacking energy: -121.104 Base-Backbone interact. energy: -0.836 local terms energy: -135.800259 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -452.457975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.457975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.713108 (E_RNA) where: Base-Base interactions energy: -307.324 where: short stacking energy: -128.486 Base-Backbone interact. energy: -1.171 local terms energy: -144.218182 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -40.740 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: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -437.671204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.671204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.297217 (E_RNA) where: Base-Base interactions energy: -317.177 where: short stacking energy: -121.300 Base-Backbone interact. energy: 0.074 local terms energy: -121.194129 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -32.707 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: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -423.626771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.626771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.900188 (E_RNA) where: Base-Base interactions energy: -300.188 where: short stacking energy: -115.893 Base-Backbone interact. energy: 0.379 local terms energy: -124.091243 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -28.103 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -370.727887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.727887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.833584 (E_RNA) where: Base-Base interactions energy: -247.067 where: short stacking energy: -107.267 Base-Backbone interact. energy: -0.604 local terms energy: -123.162802 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -369.083416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.083416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.246672 (E_RNA) where: Base-Base interactions energy: -256.489 where: short stacking energy: -110.818 Base-Backbone interact. energy: 0.414 local terms energy: -113.172018 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. 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: -347.517067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.517067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.988530 (E_RNA) where: Base-Base interactions energy: -229.466 where: short stacking energy: -101.841 Base-Backbone interact. energy: 0.111 local terms energy: -118.633005 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -29.213 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -348.288361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.288361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.333771 (E_RNA) where: Base-Base interactions energy: -233.285 where: short stacking energy: -93.159 Base-Backbone interact. energy: -0.110 local terms energy: -114.939377 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.045 (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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -349.766033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.766033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.193808 (E_RNA) where: Base-Base interactions energy: -234.090 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.953 local terms energy: -115.151606 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -23.296 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -455.258228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.258228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.425091 (E_RNA) where: Base-Base interactions energy: -306.294 where: short stacking energy: -126.776 Base-Backbone interact. energy: -0.850 local terms energy: -148.281403 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -40.265 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -463.824823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.824823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.879042 (E_RNA) where: Base-Base interactions energy: -333.305 where: short stacking energy: -131.154 Base-Backbone interact. energy: -1.067 local terms energy: -129.507153 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -36.112 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -456.518811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.518811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.158412 (E_RNA) where: Base-Base interactions energy: -310.783 where: short stacking energy: -139.244 Base-Backbone interact. energy: -0.737 local terms energy: -145.638072 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -39.799 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: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -427.148483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.148483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.237827 (E_RNA) where: Base-Base interactions energy: -297.422 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.158 local terms energy: -129.658054 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -427.874100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.874100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.583313 (E_RNA) where: Base-Base interactions energy: -305.783 where: short stacking energy: -120.953 Base-Backbone interact. energy: -1.077 local terms energy: -122.723072 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -365.256008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.256008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.355424 (E_RNA) where: Base-Base interactions energy: -241.845 where: short stacking energy: -97.439 Base-Backbone interact. energy: 0.338 local terms energy: -123.848390 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -365.306212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.306212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.532304 (E_RNA) where: Base-Base interactions energy: -241.752 where: short stacking energy: -112.071 Base-Backbone interact. energy: -1.603 local terms energy: -122.177222 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -27.571 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -341.353502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.353502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.013392 (E_RNA) where: Base-Base interactions energy: -232.902 where: short stacking energy: -105.137 Base-Backbone interact. energy: 0.467 local terms energy: -109.578773 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -20.706 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: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -338.951140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.951140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.059884 (E_RNA) where: Base-Base interactions energy: -231.817 where: short stacking energy: -93.510 Base-Backbone interact. energy: -0.449 local terms energy: -106.793819 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -26.881 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -332.273507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.273507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.497278 (E_RNA) where: Base-Base interactions energy: -233.138 where: short stacking energy: -92.627 Base-Backbone interact. energy: -0.370 local terms energy: -98.989324 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -22.543 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -469.543341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.543341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.734900 (E_RNA) where: Base-Base interactions energy: -326.936 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.002 local terms energy: -142.796923 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -33.626 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -454.458000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.458000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.546797 (E_RNA) where: Base-Base interactions energy: -311.859 where: short stacking energy: -131.589 Base-Backbone interact. energy: -0.323 local terms energy: -142.364286 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -441.091881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.091881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.504248 (E_RNA) where: Base-Base interactions energy: -311.803 where: short stacking energy: -113.696 Base-Backbone interact. energy: -2.300 local terms energy: -128.401344 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -446.293810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.293810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.324039 (E_RNA) where: Base-Base interactions energy: -310.340 where: short stacking energy: -128.144 Base-Backbone interact. energy: -1.499 local terms energy: -134.485227 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -431.815277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.815277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.756546 (E_RNA) where: Base-Base interactions energy: -309.876 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.940 local terms energy: -122.940951 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -373.033764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.033764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.323424 (E_RNA) where: Base-Base interactions energy: -248.243 where: short stacking energy: -106.738 Base-Backbone interact. energy: -1.052 local terms energy: -124.028732 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -30.371 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -360.953984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.953984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.148254 (E_RNA) where: Base-Base interactions energy: -240.059 where: short stacking energy: -110.994 Base-Backbone interact. energy: -1.609 local terms energy: -119.479374 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -27.400 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: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -348.389312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.389312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.612316 (E_RNA) where: Base-Base interactions energy: -234.026 where: short stacking energy: -96.841 Base-Backbone interact. energy: 0.644 local terms energy: -115.230299 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -27.614 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: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -352.036153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.036153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.197731 (E_RNA) where: Base-Base interactions energy: -238.993 where: short stacking energy: -99.101 Base-Backbone interact. energy: -0.140 local terms energy: -113.064262 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -22.076 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -333.969365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.969365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.388900 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -92.996 Base-Backbone interact. energy: -0.811 local terms energy: -104.583690 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -23.848 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -461.683061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.683061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.761232 (E_RNA) where: Base-Base interactions energy: -330.687 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.582 local terms energy: -130.492937 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -31.012 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -451.916583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.916583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.479477 (E_RNA) where: Base-Base interactions energy: -333.353 where: short stacking energy: -120.994 Base-Backbone interact. energy: 0.495 local terms energy: -121.620929 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -456.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.497025 (E_RNA) where: Base-Base interactions energy: -315.139 where: short stacking energy: -129.118 Base-Backbone interact. energy: -0.288 local terms energy: -141.069890 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -39.155 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: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -445.982768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.982768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.251685 (E_RNA) where: Base-Base interactions energy: -321.104 where: short stacking energy: -122.144 Base-Backbone interact. energy: 2.266 local terms energy: -129.414652 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -410.613106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.613106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.729425 (E_RNA) where: Base-Base interactions energy: -287.511 where: short stacking energy: -111.903 Base-Backbone interact. energy: -0.245 local terms energy: -122.973418 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.116 (S_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: 287 Temperature: 1.150000 Total energy: -350.946128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.946128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.181037 (E_RNA) where: Base-Base interactions energy: -234.133 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.198 local terms energy: -116.849896 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -21.740 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -368.745476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.745476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.866337 (E_RNA) where: Base-Base interactions energy: -252.560 where: short stacking energy: -103.140 Base-Backbone interact. energy: -0.055 local terms energy: -116.250499 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -23.728 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -353.241201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.241201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.510289 (E_RNA) where: Base-Base interactions energy: -241.983 where: short stacking energy: -105.914 Base-Backbone interact. energy: -0.095 local terms energy: -111.432418 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -22.942 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -342.292929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.292929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.386728 (E_RNA) where: Base-Base interactions energy: -230.897 where: short stacking energy: -99.229 Base-Backbone interact. energy: -0.378 local terms energy: -111.111375 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -23.224 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: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -333.423808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.423808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.702358 (E_RNA) where: Base-Base interactions energy: -224.904 where: short stacking energy: -94.200 Base-Backbone interact. energy: -0.241 local terms energy: -108.557407 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -24.787 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: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -469.889358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.889358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.304447 (E_RNA) where: Base-Base interactions energy: -335.239 where: short stacking energy: -124.062 Base-Backbone interact. energy: 1.417 local terms energy: -136.482257 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -32.093 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -456.753469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.753469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.236480 (E_RNA) where: Base-Base interactions energy: -323.763 where: short stacking energy: -121.096 Base-Backbone interact. energy: 0.197 local terms energy: -133.669810 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -26.506 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -447.142071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.142071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.219463 (E_RNA) where: Base-Base interactions energy: -316.793 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.604 local terms energy: -129.821706 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -32.085 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: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -434.448339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.448339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.649889 (E_RNA) where: Base-Base interactions energy: -305.335 where: short stacking energy: -123.720 Base-Backbone interact. energy: -0.598 local terms energy: -128.716292 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -33.644 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -368.110231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.110231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.319622 (E_RNA) where: Base-Base interactions energy: -240.638 where: short stacking energy: -96.130 Base-Backbone interact. energy: 1.955 local terms energy: -129.636438 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -380.782356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.782356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.920126 (E_RNA) where: Base-Base interactions energy: -248.337 where: short stacking energy: -103.273 Base-Backbone interact. energy: -0.398 local terms energy: -132.184657 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.138 (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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -369.666849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.666849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.958413 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -105.514 Base-Backbone interact. energy: -1.483 local terms energy: -114.503697 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -24.092 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -352.186085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.186085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.540617 (E_RNA) where: Base-Base interactions energy: -232.298 where: short stacking energy: -100.599 Base-Backbone interact. energy: -0.093 local terms energy: -120.149144 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -28.667 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: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -352.207371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.207371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.430624 (E_RNA) where: Base-Base interactions energy: -249.314 where: short stacking energy: -107.763 Base-Backbone interact. energy: 0.196 local terms energy: -103.312134 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -26.741 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -336.321775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.321775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.637560 (E_RNA) where: Base-Base interactions energy: -225.048 where: short stacking energy: -95.171 Base-Backbone interact. energy: 0.333 local terms energy: -111.921832 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -22.914 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -467.024570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.024570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.353854 (E_RNA) where: Base-Base interactions energy: -331.938 where: short stacking energy: -127.494 Base-Backbone interact. energy: -0.989 local terms energy: -135.427191 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -31.176 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: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -458.926866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.926866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.510708 (E_RNA) where: Base-Base interactions energy: -332.712 where: short stacking energy: -128.985 Base-Backbone interact. energy: -0.588 local terms energy: -126.210140 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -453.645109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.645109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.803336 (E_RNA) where: Base-Base interactions energy: -322.468 where: short stacking energy: -120.337 Base-Backbone interact. energy: 1.068 local terms energy: -132.403450 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -32.432 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: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -430.498331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.498331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.598010 (E_RNA) where: Base-Base interactions energy: -300.428 where: short stacking energy: -111.789 Base-Backbone interact. energy: 0.912 local terms energy: -131.082297 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -373.220828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.220828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.460849 (E_RNA) where: Base-Base interactions energy: -265.596 where: short stacking energy: -120.679 Base-Backbone interact. energy: 1.378 local terms energy: -109.242281 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -378.937289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.937289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.154038 (E_RNA) where: Base-Base interactions energy: -247.685 where: short stacking energy: -109.516 Base-Backbone interact. energy: -0.381 local terms energy: -131.087970 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -36.883 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: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -365.484636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.484636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.842614 (E_RNA) where: Base-Base interactions energy: -260.193 where: short stacking energy: -108.476 Base-Backbone interact. energy: -0.762 local terms energy: -104.888272 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -20.050 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -354.833775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.833775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.958859 (E_RNA) where: Base-Base interactions energy: -230.697 where: short stacking energy: -101.857 Base-Backbone interact. energy: 0.099 local terms energy: -124.360800 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -30.954 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: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -334.096914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.096914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.293766 (E_RNA) where: Base-Base interactions energy: -229.894 where: short stacking energy: -97.763 Base-Backbone interact. energy: -1.575 local terms energy: -102.824484 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -20.196 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: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -335.705634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.705634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.841945 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -90.765 Base-Backbone interact. energy: -0.291 local terms energy: -101.711387 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -18.662 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -466.864226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.864226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.251567 (E_RNA) where: Base-Base interactions energy: -339.593 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.806 local terms energy: -126.851820 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -32.576 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -451.145832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.145832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.037069 (E_RNA) where: Base-Base interactions energy: -310.552 where: short stacking energy: -119.025 Base-Backbone interact. energy: -1.752 local terms energy: -139.732681 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -444.213291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.213291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.555776 (E_RNA) where: Base-Base interactions energy: -305.484 where: short stacking energy: -122.516 Base-Backbone interact. energy: 0.727 local terms energy: -139.799316 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -37.118 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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -435.152415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.152415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.632240 (E_RNA) where: Base-Base interactions energy: -300.355 where: short stacking energy: -109.684 Base-Backbone interact. energy: -1.451 local terms energy: -133.826834 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -369.920204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.920204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.160696 (E_RNA) where: Base-Base interactions energy: -247.438 where: short stacking energy: -100.777 Base-Backbone interact. energy: -0.823 local terms energy: -121.899642 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -365.830486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.830486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.080572 (E_RNA) where: Base-Base interactions energy: -243.735 where: short stacking energy: -113.380 Base-Backbone interact. energy: 0.966 local terms energy: -123.311642 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -31.793 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -367.081842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.081842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.114356 (E_RNA) where: Base-Base interactions energy: -247.923 where: short stacking energy: -94.889 Base-Backbone interact. energy: 2.543 local terms energy: -121.733643 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.033 (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: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -351.544271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.544271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.668873 (E_RNA) where: Base-Base interactions energy: -236.073 where: short stacking energy: -96.712 Base-Backbone interact. energy: -0.006 local terms energy: -115.590342 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -28.344 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -351.392813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.392813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.277358 (E_RNA) where: Base-Base interactions energy: -237.387 where: short stacking energy: -101.822 Base-Backbone interact. energy: -0.567 local terms energy: -114.323136 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -23.167 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: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -345.408213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.408213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.605524 (E_RNA) where: Base-Base interactions energy: -235.048 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.555 local terms energy: -110.002588 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -23.781 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: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -459.875362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.875362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.052636 (E_RNA) where: Base-Base interactions energy: -327.865 where: short stacking energy: -125.051 Base-Backbone interact. energy: -2.212 local terms energy: -130.975004 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -34.197 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -460.384282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.384282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.815562 (E_RNA) where: Base-Base interactions energy: -325.436 where: short stacking energy: -116.970 Base-Backbone interact. energy: -1.941 local terms energy: -135.438804 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -33.643 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -443.414958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.414958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.559169 (E_RNA) where: Base-Base interactions energy: -303.360 where: short stacking energy: -118.810 Base-Backbone interact. energy: -0.901 local terms energy: -139.298281 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -40.447 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -433.191228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.191228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.024353 (E_RNA) where: Base-Base interactions energy: -310.624 where: short stacking energy: -126.510 Base-Backbone interact. energy: -0.595 local terms energy: -124.805902 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -370.673166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.673166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.745097 (E_RNA) where: Base-Base interactions energy: -247.151 where: short stacking energy: -109.783 Base-Backbone interact. energy: -1.016 local terms energy: -123.577841 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -366.898678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.898678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.058950 (E_RNA) where: Base-Base interactions energy: -255.827 where: short stacking energy: -109.729 Base-Backbone interact. energy: -0.323 local terms energy: -110.908333 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -25.372 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: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -369.817405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.817405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.035774 (E_RNA) where: Base-Base interactions energy: -260.266 where: short stacking energy: -106.732 Base-Backbone interact. energy: -0.110 local terms energy: -109.659946 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -21.825 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -348.722756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.722756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.862931 (E_RNA) where: Base-Base interactions energy: -240.090 where: short stacking energy: -99.679 Base-Backbone interact. energy: -0.286 local terms energy: -109.486970 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -352.231592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.231592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.567423 (E_RNA) where: Base-Base interactions energy: -235.394 where: short stacking energy: -97.399 Base-Backbone interact. energy: -0.794 local terms energy: -116.379073 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -20.562 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: 291 Temperature: 1.350000 Total energy: -326.945284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.945284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.343301 (E_RNA) where: Base-Base interactions energy: -223.313 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.174 local terms energy: -103.856009 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -26.627 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: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -471.434230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.434230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.564502 (E_RNA) where: Base-Base interactions energy: -342.321 where: short stacking energy: -129.749 Base-Backbone interact. energy: 0.832 local terms energy: -132.075720 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -465.909185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.909185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.069126 (E_RNA) where: Base-Base interactions energy: -331.302 where: short stacking energy: -132.726 Base-Backbone interact. energy: 2.057 local terms energy: -136.824216 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -31.216 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -451.409210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.409210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.228780 (E_RNA) where: Base-Base interactions energy: -322.496 where: short stacking energy: -128.248 Base-Backbone interact. energy: -0.905 local terms energy: -129.827065 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -440.136862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.136862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.422890 (E_RNA) where: Base-Base interactions energy: -304.911 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.515 local terms energy: -134.996397 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -385.340739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.340739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.444952 (E_RNA) where: Base-Base interactions energy: -265.524 where: short stacking energy: -121.412 Base-Backbone interact. energy: 0.039 local terms energy: -119.960202 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -28.203 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: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -365.335121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.335121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.796364 (E_RNA) where: Base-Base interactions energy: -252.152 where: short stacking energy: -100.969 Base-Backbone interact. energy: 0.532 local terms energy: -114.176701 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -356.014765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.014765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.147233 (E_RNA) where: Base-Base interactions energy: -246.263 where: short stacking energy: -109.057 Base-Backbone interact. energy: -0.104 local terms energy: -109.780187 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -363.853480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.853480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.887201 (E_RNA) where: Base-Base interactions energy: -247.714 where: short stacking energy: -100.657 Base-Backbone interact. energy: 0.289 local terms energy: -116.462341 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -345.727910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.727910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.797920 (E_RNA) where: Base-Base interactions energy: -233.921 where: short stacking energy: -96.792 Base-Backbone interact. energy: -0.029 local terms energy: -111.847917 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -22.694 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: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -330.781476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.781476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.032090 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -99.097 Base-Backbone interact. energy: -0.892 local terms energy: -85.767059 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -21.649 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: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -475.845385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.845385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.267540 (E_RNA) where: Base-Base interactions energy: -343.615 where: short stacking energy: -124.464 Base-Backbone interact. energy: -1.038 local terms energy: -132.614200 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -456.714545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.714545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.763469 (E_RNA) where: Base-Base interactions energy: -315.653 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.169 local terms energy: -140.940794 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -450.383579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.383579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.785652 (E_RNA) where: Base-Base interactions energy: -310.687 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.768 local terms energy: -141.330189 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -443.111559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.111559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.310733 (E_RNA) where: Base-Base interactions energy: -301.794 where: short stacking energy: -127.700 Base-Backbone interact. energy: -1.076 local terms energy: -140.440683 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -38.820 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: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -377.700967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.700967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.879134 (E_RNA) where: Base-Base interactions energy: -257.412 where: short stacking energy: -110.637 Base-Backbone interact. energy: -0.192 local terms energy: -120.275086 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -26.465 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -377.809704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.809704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.497426 (E_RNA) where: Base-Base interactions energy: -254.819 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.076 local terms energy: -123.603202 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -32.926 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: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -359.628273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.628273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.125716 (E_RNA) where: Base-Base interactions energy: -237.769 where: short stacking energy: -106.475 Base-Backbone interact. energy: 0.270 local terms energy: -122.626715 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -27.491 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -357.606783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.606783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.016631 (E_RNA) where: Base-Base interactions energy: -237.853 where: short stacking energy: -92.625 Base-Backbone interact. energy: -0.074 local terms energy: -120.089685 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -21.802 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -352.544854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.544854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.803648 (E_RNA) where: Base-Base interactions energy: -235.899 where: short stacking energy: -99.242 Base-Backbone interact. energy: 0.152 local terms energy: -117.057395 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -27.637 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -369.268873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.268873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.677452 (E_RNA) where: Base-Base interactions energy: -258.913 where: short stacking energy: -103.931 Base-Backbone interact. energy: -0.582 local terms energy: -110.181610 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -463.000609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.000609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.953568 (E_RNA) where: Base-Base interactions energy: -331.923 where: short stacking energy: -118.782 Base-Backbone interact. energy: -1.691 local terms energy: -130.339568 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -458.358716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.358716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.634579 (E_RNA) where: Base-Base interactions energy: -320.000 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.556 local terms energy: -138.078868 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -34.684 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -448.664705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.664705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.424059 (E_RNA) where: Base-Base interactions energy: -317.110 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.519 local terms energy: -131.794856 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -29.768 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -432.575963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.575963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.600075 (E_RNA) where: Base-Base interactions energy: -297.567 where: short stacking energy: -126.267 Base-Backbone interact. energy: -0.113 local terms energy: -134.919979 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.024 (S_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: 294 Temperature: 1.100000 Total energy: -389.316072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.316072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.473429 (E_RNA) where: Base-Base interactions energy: -254.247 where: short stacking energy: -110.796 Base-Backbone interact. energy: 0.104 local terms energy: -135.330264 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -371.656308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.656308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.866975 (E_RNA) where: Base-Base interactions energy: -241.892 where: short stacking energy: -107.994 Base-Backbone interact. energy: -0.231 local terms energy: -129.744317 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -33.111 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: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -362.958952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.958952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.995564 (E_RNA) where: Base-Base interactions energy: -240.897 where: short stacking energy: -95.439 Base-Backbone interact. energy: 1.245 local terms energy: -123.344191 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -364.552786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.552786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.026889 (E_RNA) where: Base-Base interactions energy: -245.566 where: short stacking energy: -102.724 Base-Backbone interact. energy: -0.267 local terms energy: -119.194019 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -30.304 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -353.183349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.183349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.722745 (E_RNA) where: Base-Base interactions energy: -241.530 where: short stacking energy: -103.166 Base-Backbone interact. energy: -0.154 local terms energy: -112.039149 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -24.363 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -334.750556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.750556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.020251 (E_RNA) where: Base-Base interactions energy: -225.685 where: short stacking energy: -101.089 Base-Backbone interact. energy: 0.066 local terms energy: -112.400556 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -459.389798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.389798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.597307 (E_RNA) where: Base-Base interactions energy: -327.828 where: short stacking energy: -112.730 Base-Backbone interact. energy: -1.188 local terms energy: -131.581455 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -460.299491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.299491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.573214 (E_RNA) where: Base-Base interactions energy: -317.804 where: short stacking energy: -134.361 Base-Backbone interact. energy: -1.057 local terms energy: -141.711940 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -37.039 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -442.332729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.332729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.740812 (E_RNA) where: Base-Base interactions energy: -320.989 where: short stacking energy: -122.852 Base-Backbone interact. energy: -1.999 local terms energy: -120.753390 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -421.554500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.554500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.700715 (E_RNA) where: Base-Base interactions energy: -287.803 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.290 local terms energy: -133.608193 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -34.736 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: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -375.852115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.852115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.857637 (E_RNA) where: Base-Base interactions energy: -255.346 where: short stacking energy: -108.670 Base-Backbone interact. energy: -0.230 local terms energy: -120.281255 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -366.572376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.572376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.877960 (E_RNA) where: Base-Base interactions energy: -248.585 where: short stacking energy: -103.584 Base-Backbone interact. energy: -0.419 local terms energy: -117.873671 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -32.917 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -358.491575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.491575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.634435 (E_RNA) where: Base-Base interactions energy: -244.082 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.345 local terms energy: -114.207722 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -25.889 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: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -362.937817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.937817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.386616 (E_RNA) where: Base-Base interactions energy: -249.020 where: short stacking energy: -111.771 Base-Backbone interact. energy: -0.475 local terms energy: -113.891961 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -33.429 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -349.113424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.113424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.177793 (E_RNA) where: Base-Base interactions energy: -244.188 where: short stacking energy: -104.320 Base-Backbone interact. energy: 2.290 local terms energy: -107.280271 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -344.796563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.796563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.280597 (E_RNA) where: Base-Base interactions energy: -239.602 where: short stacking energy: -96.817 Base-Backbone interact. energy: 0.694 local terms energy: -106.372306 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -22.215 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -453.109386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.109386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.186117 (E_RNA) where: Base-Base interactions energy: -314.172 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.215 local terms energy: -138.798923 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -35.397 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: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -459.997318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.997318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.992603 (E_RNA) where: Base-Base interactions energy: -327.392 where: short stacking energy: -115.905 Base-Backbone interact. energy: -0.943 local terms energy: -134.657963 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -442.519322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.519322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.867077 (E_RNA) where: Base-Base interactions energy: -302.773 where: short stacking energy: -124.212 Base-Backbone interact. energy: -0.746 local terms energy: -139.348604 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -435.828480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.828480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.595499 (E_RNA) where: Base-Base interactions energy: -310.153 where: short stacking energy: -116.478 Base-Backbone interact. energy: -0.799 local terms energy: -126.642943 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -376.864387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.864387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.890503 (E_RNA) where: Base-Base interactions energy: -248.240 where: short stacking energy: -114.259 Base-Backbone interact. energy: -0.484 local terms energy: -128.166523 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.026 (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: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -369.845088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.845088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.933622 (E_RNA) where: Base-Base interactions energy: -252.319 where: short stacking energy: -103.946 Base-Backbone interact. energy: -1.017 local terms energy: -116.597698 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -358.767160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.767160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.895330 (E_RNA) where: Base-Base interactions energy: -240.887 where: short stacking energy: -97.625 Base-Backbone interact. energy: -0.225 local terms energy: -117.783605 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -24.757 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: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -345.107372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.107372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.189875 (E_RNA) where: Base-Base interactions energy: -236.768 where: short stacking energy: -96.701 Base-Backbone interact. energy: 0.196 local terms energy: -108.617608 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -340.247184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.247184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.422511 (E_RNA) where: Base-Base interactions energy: -221.727 where: short stacking energy: -89.002 Base-Backbone interact. energy: -1.445 local terms energy: -117.249593 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -28.821 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -340.732974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.732974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.136720 (E_RNA) where: Base-Base interactions energy: -221.109 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.007 local terms energy: -121.019920 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -25.323 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: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -460.733449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.733449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.866979 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -112.750 Base-Backbone interact. energy: -1.188 local terms energy: -137.228945 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -34.582 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -450.110820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.110820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.160938 (E_RNA) where: Base-Base interactions energy: -321.365 where: short stacking energy: -124.687 Base-Backbone interact. energy: -1.366 local terms energy: -128.430484 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -459.462379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.462379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.658645 (E_RNA) where: Base-Base interactions energy: -321.396 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.214 local terms energy: -138.048857 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -37.217 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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -430.513237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.513237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.979305 (E_RNA) where: Base-Base interactions energy: -310.556 where: short stacking energy: -115.008 Base-Backbone interact. energy: -0.123 local terms energy: -120.300270 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -27.898 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -380.218044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.218044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.622286 (E_RNA) where: Base-Base interactions energy: -276.623 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.091 local terms energy: -103.908295 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -373.831883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.831883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.956839 (E_RNA) where: Base-Base interactions energy: -245.618 where: short stacking energy: -100.919 Base-Backbone interact. energy: -1.403 local terms energy: -126.935662 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -27.332 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -354.475095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.475095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.629528 (E_RNA) where: Base-Base interactions energy: -240.047 where: short stacking energy: -102.915 Base-Backbone interact. energy: -0.669 local terms energy: -113.913145 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -25.702 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -344.295830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.295830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.969955 (E_RNA) where: Base-Base interactions energy: -237.824 where: short stacking energy: -99.931 Base-Backbone interact. energy: -0.341 local terms energy: -106.804258 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -27.082 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -349.038685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.038685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.121612 (E_RNA) where: Base-Base interactions energy: -243.801 where: short stacking energy: -102.015 Base-Backbone interact. energy: -0.249 local terms energy: -105.072257 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -334.738709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.738709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.255563 (E_RNA) where: Base-Base interactions energy: -227.815 where: short stacking energy: -94.350 Base-Backbone interact. energy: 0.237 local terms energy: -107.677572 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -21.369 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -462.774854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.774854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.415762 (E_RNA) where: Base-Base interactions energy: -331.549 where: short stacking energy: -131.658 Base-Backbone interact. energy: 0.091 local terms energy: -132.957942 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -30.961 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: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -455.676786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.676786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.719788 (E_RNA) where: Base-Base interactions energy: -320.024 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.245 local terms energy: -135.450528 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -453.234857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.234857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.333547 (E_RNA) where: Base-Base interactions energy: -315.896 where: short stacking energy: -127.013 Base-Backbone interact. energy: -0.915 local terms energy: -136.522179 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -438.148007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.148007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.655739 (E_RNA) where: Base-Base interactions energy: -313.433 where: short stacking energy: -117.662 Base-Backbone interact. energy: -1.060 local terms energy: -124.163329 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -31.376 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: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -384.224359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.224359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.371405 (E_RNA) where: Base-Base interactions energy: -247.003 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.955 local terms energy: -136.413459 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -32.035 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: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -375.469626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.469626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.664839 (E_RNA) where: Base-Base interactions energy: -243.977 where: short stacking energy: -106.150 Base-Backbone interact. energy: -1.098 local terms energy: -130.589716 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -26.451 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -359.565529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.565529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.247241 (E_RNA) where: Base-Base interactions energy: -248.584 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.151 local terms energy: -111.512782 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -28.943 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: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -340.304954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.304954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.474237 (E_RNA) where: Base-Base interactions energy: -237.402 where: short stacking energy: -98.825 Base-Backbone interact. energy: 1.627 local terms energy: -104.698845 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -25.268 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -344.198312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.198312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.552692 (E_RNA) where: Base-Base interactions energy: -226.742 where: short stacking energy: -98.222 Base-Backbone interact. energy: -0.570 local terms energy: -117.240896 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -27.873 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -350.630983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.630983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.984849 (E_RNA) where: Base-Base interactions energy: -225.467 where: short stacking energy: -93.374 Base-Backbone interact. energy: -0.369 local terms energy: -125.148551 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -23.357 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: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -469.141422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.141422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.369812 (E_RNA) where: Base-Base interactions energy: -338.463 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.652 local terms energy: -132.255127 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -452.247544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.247544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.261667 (E_RNA) where: Base-Base interactions energy: -315.594 where: short stacking energy: -122.611 Base-Backbone interact. energy: -0.786 local terms energy: -135.880989 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -457.536001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.536001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.592938 (E_RNA) where: Base-Base interactions energy: -322.122 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.238 local terms energy: -135.233065 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -36.814 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: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -438.438745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.438745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.393308 (E_RNA) where: Base-Base interactions energy: -305.588 where: short stacking energy: -122.612 Base-Backbone interact. energy: -2.085 local terms energy: -131.720998 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -32.221 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: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -385.411545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.411545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.463663 (E_RNA) where: Base-Base interactions energy: -252.389 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.191 local terms energy: -132.883611 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -383.223431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.223431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.396259 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -106.282 Base-Backbone interact. energy: -0.150 local terms energy: -114.853548 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -27.330 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -356.077235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.077235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.152108 (E_RNA) where: Base-Base interactions energy: -245.336 where: short stacking energy: -101.748 Base-Backbone interact. energy: -0.352 local terms energy: -110.464779 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -24.885 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -358.271135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.271135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.512688 (E_RNA) where: Base-Base interactions energy: -246.553 where: short stacking energy: -111.690 Base-Backbone interact. energy: 3.925 local terms energy: -115.884609 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -29.596 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -351.022049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.022049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.558867 (E_RNA) where: Base-Base interactions energy: -251.724 where: short stacking energy: -110.487 Base-Backbone interact. energy: -0.113 local terms energy: -99.722004 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -328.744631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.744631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.224090 (E_RNA) where: Base-Base interactions energy: -227.915 where: short stacking energy: -89.435 Base-Backbone interact. energy: -0.117 local terms energy: -101.191408 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -22.428 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -458.967034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.967034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.262210 (E_RNA) where: Base-Base interactions energy: -336.545 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.845 local terms energy: -121.871968 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -32.819 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: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -451.581211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.581211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.678740 (E_RNA) where: Base-Base interactions energy: -316.533 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.192 local terms energy: -136.953271 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -449.217591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.217591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.331357 (E_RNA) where: Base-Base interactions energy: -318.781 where: short stacking energy: -129.472 Base-Backbone interact. energy: -0.845 local terms energy: -130.705545 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -443.697732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.697732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.758396 (E_RNA) where: Base-Base interactions energy: -310.912 where: short stacking energy: -119.092 Base-Backbone interact. energy: -0.314 local terms energy: -132.533096 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.061 (S_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: 300 Temperature: 1.100000 Total energy: -432.215707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.215707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.244579 (E_RNA) where: Base-Base interactions energy: -283.132 where: short stacking energy: -115.317 Base-Backbone interact. energy: -0.216 local terms energy: -148.897072 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -374.440970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.440970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.728973 (E_RNA) where: Base-Base interactions energy: -250.827 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.156 local terms energy: -123.745440 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -31.606 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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -362.406772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.406772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.757014 (E_RNA) where: Base-Base interactions energy: -239.996 where: short stacking energy: -97.652 Base-Backbone interact. energy: -1.078 local terms energy: -121.682962 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -30.187 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: 300 Temperature: 1.250000 Total energy: -348.448889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.448889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.617566 (E_RNA) where: Base-Base interactions energy: -238.210 where: short stacking energy: -99.246 Base-Backbone interact. energy: -0.750 local terms energy: -109.657096 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -24.975 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: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -359.053878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.053878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.515352 (E_RNA) where: Base-Base interactions energy: -242.395 where: short stacking energy: -104.876 Base-Backbone interact. energy: -0.505 local terms energy: -116.615163 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -29.067 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: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -347.500073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.500073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.624667 (E_RNA) where: Base-Base interactions energy: -225.269 where: short stacking energy: -92.884 Base-Backbone interact. energy: -0.710 local terms energy: -121.646193 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -25.271 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: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -467.825543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.825543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.021711 (E_RNA) where: Base-Base interactions energy: -329.611 where: short stacking energy: -135.611 Base-Backbone interact. energy: -1.074 local terms energy: -137.336652 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -31.484 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: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -450.481992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.481992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.984382 (E_RNA) where: Base-Base interactions energy: -320.729 where: short stacking energy: -118.301 Base-Backbone interact. energy: -0.862 local terms energy: -129.393699 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -32.427 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -450.877688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.877688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.920215 (E_RNA) where: Base-Base interactions energy: -319.478 where: short stacking energy: -124.070 Base-Backbone interact. energy: 0.452 local terms energy: -133.894566 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -443.970678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.970678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.072683 (E_RNA) where: Base-Base interactions energy: -292.538 where: short stacking energy: -123.253 Base-Backbone interact. energy: 0.573 local terms energy: -152.107128 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -37.751 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -421.874273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.874273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.954333 (E_RNA) where: Base-Base interactions energy: -289.470 where: short stacking energy: -114.621 Base-Backbone interact. energy: -0.796 local terms energy: -131.689142 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -401.730906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.730906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.779632 (E_RNA) where: Base-Base interactions energy: -273.907 where: short stacking energy: -106.384 Base-Backbone interact. energy: -0.171 local terms energy: -127.701958 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -375.528412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.528412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.628188 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -114.271 Base-Backbone interact. energy: -0.096 local terms energy: -115.504799 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -341.713661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.713661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.899732 (E_RNA) where: Base-Base interactions energy: -226.733 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.552 local terms energy: -114.614493 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -24.463 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: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -349.525785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.525785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.668339 (E_RNA) where: Base-Base interactions energy: -244.346 where: short stacking energy: -106.433 Base-Backbone interact. energy: 0.731 local terms energy: -106.052635 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -28.177 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -338.305448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.305448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.506858 (E_RNA) where: Base-Base interactions energy: -231.837 where: short stacking energy: -93.549 Base-Backbone interact. energy: 0.278 local terms energy: -106.947480 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -23.768 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -463.257307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.257307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.208224 (E_RNA) where: Base-Base interactions energy: -324.226 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.848 local terms energy: -139.133560 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -29.865 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: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -455.305392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.305392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.449284 (E_RNA) where: Base-Base interactions energy: -336.571 where: short stacking energy: -128.102 Base-Backbone interact. energy: 0.695 local terms energy: -119.573943 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -32.771 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -454.827470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.827470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.070692 (E_RNA) where: Base-Base interactions energy: -314.696 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.455 local terms energy: -139.919709 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -37.236 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: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -444.787136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.787136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.424632 (E_RNA) where: Base-Base interactions energy: -329.111 where: short stacking energy: -127.689 Base-Backbone interact. energy: 1.524 local terms energy: -118.838251 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -424.589478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.589478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.667387 (E_RNA) where: Base-Base interactions energy: -292.150 where: short stacking energy: -121.218 Base-Backbone interact. energy: -0.246 local terms energy: -132.271284 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -36.536 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: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -388.287549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.287549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.415036 (E_RNA) where: Base-Base interactions energy: -263.963 where: short stacking energy: -105.185 Base-Backbone interact. energy: 0.128 local terms energy: -124.579974 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -26.007 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: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -364.253179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.253179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.352363 (E_RNA) where: Base-Base interactions energy: -247.524 where: short stacking energy: -110.078 Base-Backbone interact. energy: -0.074 local terms energy: -116.755316 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -354.006046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.006046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.278169 (E_RNA) where: Base-Base interactions energy: -246.502 where: short stacking energy: -103.726 Base-Backbone interact. energy: 1.263 local terms energy: -109.039394 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -28.648 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -353.960444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.960444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.990230 (E_RNA) where: Base-Base interactions energy: -244.099 where: short stacking energy: -102.765 Base-Backbone interact. energy: -0.074 local terms energy: -109.817316 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.030 (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: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -327.897041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.897041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.403458 (E_RNA) where: Base-Base interactions energy: -229.182 where: short stacking energy: -95.755 Base-Backbone interact. energy: -0.122 local terms energy: -99.098845 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -23.314 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: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -454.989987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.989987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.463650 (E_RNA) where: Base-Base interactions energy: -320.447 where: short stacking energy: -129.274 Base-Backbone interact. energy: -1.920 local terms energy: -133.096643 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -32.711 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: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -461.726723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.726723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.906278 (E_RNA) where: Base-Base interactions energy: -324.542 where: short stacking energy: -134.636 Base-Backbone interact. energy: -1.521 local terms energy: -135.843232 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -31.242 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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -448.832514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.832514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.908431 (E_RNA) where: Base-Base interactions energy: -300.784 where: short stacking energy: -116.035 Base-Backbone interact. energy: -0.502 local terms energy: -147.623126 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -39.467 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: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -432.733132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.733132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.896317 (E_RNA) where: Base-Base interactions energy: -308.831 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.503 local terms energy: -123.562327 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -425.370567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.370567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.493952 (E_RNA) where: Base-Base interactions energy: -300.817 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.080 local terms energy: -128.596266 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 4.123 (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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -370.562345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.562345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.639692 (E_RNA) where: Base-Base interactions energy: -253.227 where: short stacking energy: -109.476 Base-Backbone interact. energy: 1.867 local terms energy: -119.279668 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -25.479 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: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -356.644851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.644851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.898707 (E_RNA) where: Base-Base interactions energy: -242.268 where: short stacking energy: -96.794 Base-Backbone interact. energy: -0.048 local terms energy: -114.583168 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -26.091 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -340.557675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.557675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.186619 (E_RNA) where: Base-Base interactions energy: -222.983 where: short stacking energy: -97.435 Base-Backbone interact. energy: -0.223 local terms energy: -117.979947 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -27.589 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: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -333.504879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.504879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.626127 (E_RNA) where: Base-Base interactions energy: -236.340 where: short stacking energy: -96.519 Base-Backbone interact. energy: -1.126 local terms energy: -96.160171 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -20.504 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -358.933617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.933617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.276089 (E_RNA) where: Base-Base interactions energy: -234.393 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.752 local terms energy: -124.130454 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -31.470 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: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -467.148884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.148884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.182555 (E_RNA) where: Base-Base interactions energy: -332.866 where: short stacking energy: -134.045 Base-Backbone interact. energy: -0.315 local terms energy: -134.001765 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -453.100715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.100715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.616079 (E_RNA) where: Base-Base interactions energy: -331.703 where: short stacking energy: -123.807 Base-Backbone interact. energy: -1.137 local terms energy: -122.776088 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -441.908363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.908363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.025356 (E_RNA) where: Base-Base interactions energy: -312.506 where: short stacking energy: -129.743 Base-Backbone interact. energy: -0.075 local terms energy: -129.444639 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -444.084784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.084784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.182556 (E_RNA) where: Base-Base interactions energy: -311.146 where: short stacking energy: -119.413 Base-Backbone interact. energy: -0.625 local terms energy: -132.412325 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -39.147 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -434.723135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.723135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.297119 (E_RNA) where: Base-Base interactions energy: -312.612 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.593 local terms energy: -128.092960 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -33.305 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: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -365.591366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.591366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.851987 (E_RNA) where: Base-Base interactions energy: -249.443 where: short stacking energy: -109.879 Base-Backbone interact. energy: -0.813 local terms energy: -115.595652 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -26.836 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: 304 Temperature: 1.200000 Total energy: -367.943413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.943413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.102094 (E_RNA) where: Base-Base interactions energy: -254.869 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.541 local terms energy: -112.691661 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -27.949 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -351.101774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.101774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.585094 (E_RNA) where: Base-Base interactions energy: -238.681 where: short stacking energy: -101.198 Base-Backbone interact. energy: -0.488 local terms energy: -112.415907 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -27.650 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -336.179477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.179477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.563956 (E_RNA) where: Base-Base interactions energy: -233.499 where: short stacking energy: -101.028 Base-Backbone interact. energy: -0.103 local terms energy: -102.962297 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -25.500 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: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -335.489101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.489101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.805155 (E_RNA) where: Base-Base interactions energy: -233.601 where: short stacking energy: -102.590 Base-Backbone interact. energy: 0.050 local terms energy: -102.254891 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -24.446 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: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -462.829188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.829188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.904647 (E_RNA) where: Base-Base interactions energy: -319.923 where: short stacking energy: -126.027 Base-Backbone interact. energy: -0.379 local terms energy: -142.602022 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -39.402 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -459.787433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.787433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.378617 (E_RNA) where: Base-Base interactions energy: -329.474 where: short stacking energy: -115.440 Base-Backbone interact. energy: -0.323 local terms energy: -132.582355 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -440.285239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.285239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.465210 (E_RNA) where: Base-Base interactions energy: -301.432 where: short stacking energy: -117.987 Base-Backbone interact. energy: -0.163 local terms energy: -138.869705 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -425.814957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.814957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.916448 (E_RNA) where: Base-Base interactions energy: -301.997 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.493 local terms energy: -128.426718 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -436.910563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.910563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.028850 (E_RNA) where: Base-Base interactions energy: -292.071 where: short stacking energy: -114.230 Base-Backbone interact. energy: -0.251 local terms energy: -144.707353 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -398.181770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.181770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.348797 (E_RNA) where: Base-Base interactions energy: -273.569 where: short stacking energy: -122.814 Base-Backbone interact. energy: -0.059 local terms energy: -124.721186 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -31.934 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -369.824929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.824929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.010113 (E_RNA) where: Base-Base interactions energy: -248.683 where: short stacking energy: -111.441 Base-Backbone interact. energy: -0.107 local terms energy: -121.219932 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -30.183 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -343.674406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.674406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.898755 (E_RNA) where: Base-Base interactions energy: -238.271 where: short stacking energy: -105.415 Base-Backbone interact. energy: -0.641 local terms energy: -104.986418 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -27.637 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -356.636348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.636348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.886690 (E_RNA) where: Base-Base interactions energy: -235.134 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.014 local terms energy: -121.738752 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -24.321 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -341.094578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.094578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.246326 (E_RNA) where: Base-Base interactions energy: -239.052 where: short stacking energy: -102.940 Base-Backbone interact. energy: -0.135 local terms energy: -102.059022 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -29.703 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -470.476824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.476824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.292896 (E_RNA) where: Base-Base interactions energy: -337.652 where: short stacking energy: -129.995 Base-Backbone interact. energy: -0.038 local terms energy: -134.603068 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -456.817313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.817313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.883906 (E_RNA) where: Base-Base interactions energy: -320.486 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.345 local terms energy: -136.052740 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -453.520127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.520127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.587233 (E_RNA) where: Base-Base interactions energy: -318.894 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.171 local terms energy: -134.521726 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -429.679722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.679722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.751508 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -116.595 Base-Backbone interact. energy: 0.637 local terms energy: -115.241078 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -424.849507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.849507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.914023 (E_RNA) where: Base-Base interactions energy: -290.141 where: short stacking energy: -123.877 Base-Backbone interact. energy: -0.942 local terms energy: -133.830651 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -392.075615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.075615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.295944 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -118.659 Base-Backbone interact. energy: -0.039 local terms energy: -125.684171 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -33.427 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -367.902672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.902672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.236791 (E_RNA) where: Base-Base interactions energy: -250.093 where: short stacking energy: -111.324 Base-Backbone interact. energy: -0.267 local terms energy: -117.876905 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -29.381 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: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -352.222108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.222108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.762709 (E_RNA) where: Base-Base interactions energy: -239.378 where: short stacking energy: -102.601 Base-Backbone interact. energy: -0.124 local terms energy: -113.260098 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -22.871 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: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -342.377189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.377189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.533747 (E_RNA) where: Base-Base interactions energy: -233.840 where: short stacking energy: -100.334 Base-Backbone interact. energy: -0.211 local terms energy: -108.482855 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -341.565687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.565687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.789424 (E_RNA) where: Base-Base interactions energy: -242.994 where: short stacking energy: -107.080 Base-Backbone interact. energy: 0.535 local terms energy: -99.330007 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -22.090 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -460.897753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.897753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.979202 (E_RNA) where: Base-Base interactions energy: -326.256 where: short stacking energy: -124.452 Base-Backbone interact. energy: -1.732 local terms energy: -133.991694 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -31.564 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -458.518884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.518884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.728059 (E_RNA) where: Base-Base interactions energy: -321.710 where: short stacking energy: -120.821 Base-Backbone interact. energy: -0.674 local terms energy: -136.344594 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -450.727079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.727079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047089 (E_RNA) where: Base-Base interactions energy: -321.377 where: short stacking energy: -125.822 Base-Backbone interact. energy: -0.301 local terms energy: -129.369396 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -35.437 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -439.508281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.508281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.894369 (E_RNA) where: Base-Base interactions energy: -296.329 where: short stacking energy: -119.560 Base-Backbone interact. energy: -0.296 local terms energy: -143.268451 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -433.489235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.489235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.266375 (E_RNA) where: Base-Base interactions energy: -306.583 where: short stacking energy: -129.058 Base-Backbone interact. energy: -0.276 local terms energy: -128.407371 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -375.258488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.258488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.316129 (E_RNA) where: Base-Base interactions energy: -257.734 where: short stacking energy: -112.384 Base-Backbone interact. energy: -1.592 local terms energy: -115.990197 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -364.288719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.288719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.484359 (E_RNA) where: Base-Base interactions energy: -243.822 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.077 local terms energy: -120.585275 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -26.798 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: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -359.834176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.834176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.898319 (E_RNA) where: Base-Base interactions energy: -249.888 where: short stacking energy: -108.823 Base-Backbone interact. energy: 0.181 local terms energy: -110.190671 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -327.783255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.783255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.885337 (E_RNA) where: Base-Base interactions energy: -234.415 where: short stacking energy: -91.358 Base-Backbone interact. energy: -0.037 local terms energy: -93.433436 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: 0.730 tors. eta vs tors. theta energy: -22.348 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: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -324.655317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.655317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.029568 (E_RNA) where: Base-Base interactions energy: -222.505 where: short stacking energy: -88.091 Base-Backbone interact. energy: -0.880 local terms energy: -101.644560 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -15.651 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -467.196387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.196387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.395011 (E_RNA) where: Base-Base interactions energy: -335.409 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.326 local terms energy: -131.660113 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -37.311 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: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -457.631246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.631246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.084871 (E_RNA) where: Base-Base interactions energy: -317.243 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.054 local terms energy: -140.787428 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -440.192756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.192756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.513202 (E_RNA) where: Base-Base interactions energy: -301.593 where: short stacking energy: -125.505 Base-Backbone interact. energy: -0.486 local terms energy: -138.434041 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -38.536 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -445.382739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.382739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.787676 (E_RNA) where: Base-Base interactions energy: -318.545 where: short stacking energy: -121.643 Base-Backbone interact. energy: -0.826 local terms energy: -126.416827 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -31.059 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: 308 Temperature: 1.100000 Total energy: -398.190150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.190150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.186120 (E_RNA) where: Base-Base interactions energy: -280.320 where: short stacking energy: -105.304 Base-Backbone interact. energy: -0.651 local terms energy: -118.214381 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -376.167745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.167745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.393836 (E_RNA) where: Base-Base interactions energy: -248.178 where: short stacking energy: -109.835 Base-Backbone interact. energy: -1.200 local terms energy: -127.015963 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -28.314 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -361.015578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.015578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.122919 (E_RNA) where: Base-Base interactions energy: -238.738 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.248 local terms energy: -122.137102 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -29.326 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: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -361.232382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.232382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.068969 (E_RNA) where: Base-Base interactions energy: -239.873 where: short stacking energy: -101.571 Base-Backbone interact. energy: -0.365 local terms energy: -121.830549 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -340.665832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.665832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.153827 (E_RNA) where: Base-Base interactions energy: -228.289 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.068 local terms energy: -112.797313 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -27.177 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -330.690739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.690739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.817687 (E_RNA) where: Base-Base interactions energy: -244.134 where: short stacking energy: -105.432 Base-Backbone interact. energy: 0.259 local terms energy: -86.942001 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -26.730 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -452.551103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.551103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.708021 (E_RNA) where: Base-Base interactions energy: -320.917 where: short stacking energy: -119.184 Base-Backbone interact. energy: -0.753 local terms energy: -131.037551 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.157 (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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -461.385781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.385781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.707570 (E_RNA) where: Base-Base interactions energy: -321.748 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.557 local terms energy: -139.402355 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -35.561 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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -450.613926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.613926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.682717 (E_RNA) where: Base-Base interactions energy: -311.416 where: short stacking energy: -124.212 Base-Backbone interact. energy: -0.301 local terms energy: -138.965599 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -35.095 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: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -445.676671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.676671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.837258 (E_RNA) where: Base-Base interactions energy: -316.162 where: short stacking energy: -127.197 Base-Backbone interact. energy: -1.278 local terms energy: -128.397513 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -34.546 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -404.764324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.764324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.584010 (E_RNA) where: Base-Base interactions energy: -284.144 where: short stacking energy: -106.790 Base-Backbone interact. energy: 0.731 local terms energy: -122.171788 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -363.056038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.056038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.158877 (E_RNA) where: Base-Base interactions energy: -249.053 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.532 local terms energy: -113.573482 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -23.075 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: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -359.568674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.568674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.921281 (E_RNA) where: Base-Base interactions energy: -243.532 where: short stacking energy: -96.251 Base-Backbone interact. energy: -0.566 local terms energy: -115.823285 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -23.784 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -359.679858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.679858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.026193 (E_RNA) where: Base-Base interactions energy: -237.544 where: short stacking energy: -107.503 Base-Backbone interact. energy: -0.053 local terms energy: -122.428649 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -28.704 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -347.027746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.027746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.492762 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -97.295 Base-Backbone interact. energy: -0.146 local terms energy: -114.148450 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -24.418 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: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -352.105225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.105225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.599066 (E_RNA) where: Base-Base interactions energy: -249.721 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.100 local terms energy: -102.778428 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -18.330 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -462.280385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.280385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.338775 (E_RNA) where: Base-Base interactions energy: -309.401 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.241 local terms energy: -152.696178 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -446.529286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.529286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.691349 (E_RNA) where: Base-Base interactions energy: -321.483 where: short stacking energy: -112.343 Base-Backbone interact. energy: -1.839 local terms energy: -123.369319 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -28.653 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -446.997614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.997614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.195095 (E_RNA) where: Base-Base interactions energy: -315.506 where: short stacking energy: -113.502 Base-Backbone interact. energy: 0.249 local terms energy: -131.938787 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -32.337 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: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -434.894023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.894023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.231900 (E_RNA) where: Base-Base interactions energy: -304.899 where: short stacking energy: -113.420 Base-Backbone interact. energy: -0.793 local terms energy: -129.539833 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -33.568 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: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -382.689339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.689339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.186387 (E_RNA) where: Base-Base interactions energy: -259.517 where: short stacking energy: -112.080 Base-Backbone interact. energy: 0.119 local terms energy: -123.788044 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -35.238 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: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -422.554925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.554925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.843392 (E_RNA) where: Base-Base interactions energy: -308.854 where: short stacking energy: -119.568 Base-Backbone interact. energy: 0.065 local terms energy: -115.055220 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -34.587 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -362.613129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.613129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.664534 (E_RNA) where: Base-Base interactions energy: -251.055 where: short stacking energy: -104.841 Base-Backbone interact. energy: -0.183 local terms energy: -111.426743 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -23.581 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -345.933803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.933803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.074364 (E_RNA) where: Base-Base interactions energy: -240.195 where: short stacking energy: -104.495 Base-Backbone interact. energy: -0.760 local terms energy: -105.120095 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -24.078 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: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -355.576181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.576181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.757898 (E_RNA) where: Base-Base interactions energy: -238.619 where: short stacking energy: -98.494 Base-Backbone interact. energy: 3.349 local terms energy: -120.488435 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.182 (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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -334.703698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.703698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.071399 (E_RNA) where: Base-Base interactions energy: -224.813 where: short stacking energy: -100.027 Base-Backbone interact. energy: -0.188 local terms energy: -110.070637 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -27.772 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: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -467.604099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.604099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.881621 (E_RNA) where: Base-Base interactions energy: -319.540 where: short stacking energy: -133.793 Base-Backbone interact. energy: -0.335 local terms energy: -148.006563 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -39.172 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -446.265728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.265728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.524998 (E_RNA) where: Base-Base interactions energy: -319.508 where: short stacking energy: -110.604 Base-Backbone interact. energy: -0.600 local terms energy: -126.417898 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -24.124 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: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -440.355361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.355361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.406778 (E_RNA) where: Base-Base interactions energy: -312.027 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.457 local terms energy: -127.923268 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -31.538 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: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -447.847164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.847164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.390285 (E_RNA) where: Base-Base interactions energy: -304.231 where: short stacking energy: -120.303 Base-Backbone interact. energy: -0.061 local terms energy: -144.098542 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -378.085710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.085710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.499651 (E_RNA) where: Base-Base interactions energy: -257.175 where: short stacking energy: -115.816 Base-Backbone interact. energy: 0.805 local terms energy: -122.129428 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -427.817674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.817674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.891612 (E_RNA) where: Base-Base interactions energy: -300.055 where: short stacking energy: -120.738 Base-Backbone interact. energy: 1.209 local terms energy: -130.045047 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -358.438741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.438741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.829037 (E_RNA) where: Base-Base interactions energy: -246.882 where: short stacking energy: -99.941 Base-Backbone interact. energy: 0.762 local terms energy: -112.708864 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -21.583 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -353.469828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.469828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.770751 (E_RNA) where: Base-Base interactions energy: -244.490 where: short stacking energy: -100.033 Base-Backbone interact. energy: -0.105 local terms energy: -109.175536 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -26.157 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -325.228177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.228177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.489783 (E_RNA) where: Base-Base interactions energy: -242.618 where: short stacking energy: -106.241 Base-Backbone interact. energy: -0.497 local terms energy: -82.374267 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -1.852 tors. eta vs tors. theta energy: -28.007 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -339.436056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.436056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.029923 (E_RNA) where: Base-Base interactions energy: -228.158 where: short stacking energy: -94.352 Base-Backbone interact. energy: -0.421 local terms energy: -111.450811 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -23.828 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -467.629215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.629215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.822133 (E_RNA) where: Base-Base interactions energy: -318.258 where: short stacking energy: -134.304 Base-Backbone interact. energy: -0.497 local terms energy: -149.067292 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -38.032 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -452.189116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.189116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.996909 (E_RNA) where: Base-Base interactions energy: -315.627 where: short stacking energy: -117.817 Base-Backbone interact. energy: -1.528 local terms energy: -135.842487 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -445.946431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.946431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.254976 (E_RNA) where: Base-Base interactions energy: -297.624 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.108 local terms energy: -148.523066 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -39.362 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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -438.607741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.607741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.883244 (E_RNA) where: Base-Base interactions energy: -311.905 where: short stacking energy: -121.570 Base-Backbone interact. energy: -0.187 local terms energy: -126.791420 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -34.243 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -441.267560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.267560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.237605 (E_RNA) where: Base-Base interactions energy: -317.839 where: short stacking energy: -122.379 Base-Backbone interact. energy: -0.288 local terms energy: -124.110770 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -32.062 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: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -364.862184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.862184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.250098 (E_RNA) where: Base-Base interactions energy: -247.472 where: short stacking energy: -108.426 Base-Backbone interact. energy: 0.752 local terms energy: -118.530858 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -26.738 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: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -361.994740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.994740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.500945 (E_RNA) where: Base-Base interactions energy: -235.808 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.111 local terms energy: -126.581988 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -25.842 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -362.734766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.734766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.992198 (E_RNA) where: Base-Base interactions energy: -252.801 where: short stacking energy: -107.820 Base-Backbone interact. energy: 1.290 local terms energy: -111.480924 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -24.202 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: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -303.749818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.749818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.831523 (E_RNA) where: Base-Base interactions energy: -203.404 where: short stacking energy: -84.206 Base-Backbone interact. energy: 0.961 local terms energy: -102.388473 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -19.360 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: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -314.153781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.153781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.292015 (E_RNA) where: Base-Base interactions energy: -211.847 where: short stacking energy: -94.385 Base-Backbone interact. energy: 0.135 local terms energy: -103.579839 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -19.269 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -456.522169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.522169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.704072 (E_RNA) where: Base-Base interactions energy: -320.384 where: short stacking energy: -137.096 Base-Backbone interact. energy: -1.254 local terms energy: -135.065800 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -456.350048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.457891 (E_RNA) where: Base-Base interactions energy: -314.846 where: short stacking energy: -123.478 Base-Backbone interact. energy: -1.167 local terms energy: -140.445222 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -37.673 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -433.422260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.422260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.187499 (E_RNA) where: Base-Base interactions energy: -307.602 where: short stacking energy: -103.495 Base-Backbone interact. energy: -1.449 local terms energy: -126.136072 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -446.804412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.804412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.042629 (E_RNA) where: Base-Base interactions energy: -313.138 where: short stacking energy: -120.104 Base-Backbone interact. energy: 1.806 local terms energy: -136.711098 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -437.086084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.086084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.107614 (E_RNA) where: Base-Base interactions energy: -303.793 where: short stacking energy: -115.167 Base-Backbone interact. energy: 0.544 local terms energy: -133.858189 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -383.715484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.715484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.952490 (E_RNA) where: Base-Base interactions energy: -261.638 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.288 local terms energy: -122.026494 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -34.010 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -382.125850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.125850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.269702 (E_RNA) where: Base-Base interactions energy: -261.291 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.353 local terms energy: -120.626116 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -30.630 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -347.305595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.305595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.876383 (E_RNA) where: Base-Base interactions energy: -241.657 where: short stacking energy: -104.095 Base-Backbone interact. energy: -0.558 local terms energy: -105.661297 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -26.042 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: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -305.005640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.005640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.025935 (E_RNA) where: Base-Base interactions energy: -203.631 where: short stacking energy: -82.248 Base-Backbone interact. energy: 0.192 local terms energy: -102.586692 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -16.218 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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -322.441797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.441797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.487783 (E_RNA) where: Base-Base interactions energy: -223.490 where: short stacking energy: -88.349 Base-Backbone interact. energy: 2.823 local terms energy: -101.821079 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.046 (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: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -458.029862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.029862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.216604 (E_RNA) where: Base-Base interactions energy: -312.049 where: short stacking energy: -133.748 Base-Backbone interact. energy: 1.731 local terms energy: -147.898502 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -37.994 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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -452.822293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.822293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.906049 (E_RNA) where: Base-Base interactions energy: -308.231 where: short stacking energy: -121.762 Base-Backbone interact. energy: -1.375 local terms energy: -143.300250 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -451.704224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.171523 (E_RNA) where: Base-Base interactions energy: -322.595 where: short stacking energy: -118.765 Base-Backbone interact. energy: -1.155 local terms energy: -129.421359 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -33.053 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: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -425.953294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.953294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.105558 (E_RNA) where: Base-Base interactions energy: -304.870 where: short stacking energy: -115.003 Base-Backbone interact. energy: -2.766 local terms energy: -120.469580 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -427.457017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.457017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.657179 (E_RNA) where: Base-Base interactions energy: -307.137 where: short stacking energy: -118.746 Base-Backbone interact. energy: -1.421 local terms energy: -119.098992 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -26.641 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -378.098871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.098871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.308418 (E_RNA) where: Base-Base interactions energy: -254.271 where: short stacking energy: -97.264 Base-Backbone interact. energy: 0.665 local terms energy: -124.701705 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -27.351 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -381.167834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.167834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.350353 (E_RNA) where: Base-Base interactions energy: -257.308 where: short stacking energy: -110.766 Base-Backbone interact. energy: -0.475 local terms energy: -123.567465 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -31.854 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -351.890549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.890549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.253150 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -103.265 Base-Backbone interact. energy: -0.449 local terms energy: -113.229875 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -25.152 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -335.793189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.793189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.040288 (E_RNA) where: Base-Base interactions energy: -221.361 where: short stacking energy: -89.003 Base-Backbone interact. energy: 0.050 local terms energy: -114.729335 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -23.517 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: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -325.478561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.478561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.068498 (E_RNA) where: Base-Base interactions energy: -218.309 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.092 local terms energy: -107.667372 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -20.219 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: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -464.739590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.739590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.743819 (E_RNA) where: Base-Base interactions energy: -321.030 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.799 local terms energy: -142.914247 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -457.952139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.952139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.434739 (E_RNA) where: Base-Base interactions energy: -317.868 where: short stacking energy: -120.916 Base-Backbone interact. energy: -0.535 local terms energy: -141.032086 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -453.357800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.357800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.409268 (E_RNA) where: Base-Base interactions energy: -311.606 where: short stacking energy: -131.734 Base-Backbone interact. energy: -1.539 local terms energy: -140.264290 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -37.048 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: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -429.593519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.593519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.743729 (E_RNA) where: Base-Base interactions energy: -304.461 where: short stacking energy: -116.330 Base-Backbone interact. energy: -0.199 local terms energy: -125.082899 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -32.802 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -431.535949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.535949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.223438 (E_RNA) where: Base-Base interactions energy: -306.737 where: short stacking energy: -113.689 Base-Backbone interact. energy: -0.566 local terms energy: -125.920012 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -365.677050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.677050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.836612 (E_RNA) where: Base-Base interactions energy: -250.329 where: short stacking energy: -105.891 Base-Backbone interact. energy: 1.798 local terms energy: -117.305356 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -32.758 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -387.729795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.729795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.913133 (E_RNA) where: Base-Base interactions energy: -256.277 where: short stacking energy: -114.291 Base-Backbone interact. energy: -0.571 local terms energy: -131.064453 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -36.356 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: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -365.401690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.401690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.820941 (E_RNA) where: Base-Base interactions energy: -244.766 where: short stacking energy: -101.913 Base-Backbone interact. energy: -0.218 local terms energy: -120.837352 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -334.568736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.568736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.802162 (E_RNA) where: Base-Base interactions energy: -226.144 where: short stacking energy: -93.769 Base-Backbone interact. energy: -1.662 local terms energy: -106.996138 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -29.496 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -329.963583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.963583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.105599 (E_RNA) where: Base-Base interactions energy: -226.071 where: short stacking energy: -97.874 Base-Backbone interact. energy: 1.474 local terms energy: -105.508644 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -18.630 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -467.485413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.485413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.022641 (E_RNA) where: Base-Base interactions energy: -323.996 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.398 local terms energy: -144.628886 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -456.636586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.636586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.714630 (E_RNA) where: Base-Base interactions energy: -314.808 where: short stacking energy: -136.874 Base-Backbone interact. energy: -1.179 local terms energy: -140.727392 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -42.385 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -442.696438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.696438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196224 (E_RNA) where: Base-Base interactions energy: -301.133 where: short stacking energy: -121.203 Base-Backbone interact. energy: -0.360 local terms energy: -141.703729 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -445.154844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.154844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.301818 (E_RNA) where: Base-Base interactions energy: -313.175 where: short stacking energy: -130.957 Base-Backbone interact. energy: 0.084 local terms energy: -132.211247 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -40.820 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -437.822497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.822497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.352505 (E_RNA) where: Base-Base interactions energy: -311.100 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.038 local terms energy: -129.214922 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -376.031379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.031379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.068718 (E_RNA) where: Base-Base interactions energy: -255.687 where: short stacking energy: -111.214 Base-Backbone interact. energy: -0.745 local terms energy: -119.636025 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -368.341733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.341733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.464825 (E_RNA) where: Base-Base interactions energy: -240.917 where: short stacking energy: -109.669 Base-Backbone interact. energy: -0.388 local terms energy: -127.160365 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -344.824020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923598 (E_RNA) where: Base-Base interactions energy: -224.257 where: short stacking energy: -87.446 Base-Backbone interact. energy: -1.577 local terms energy: -119.089853 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.100 (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: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -350.843575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.843575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.098126 (E_RNA) where: Base-Base interactions energy: -229.260 where: short stacking energy: -96.429 Base-Backbone interact. energy: -1.089 local terms energy: -120.749779 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -20.196 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: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -327.950523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.950523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.531577 (E_RNA) where: Base-Base interactions energy: -223.205 where: short stacking energy: -93.893 Base-Backbone interact. energy: -0.871 local terms energy: -104.455496 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -27.072 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: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -464.904627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.904627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.193945 (E_RNA) where: Base-Base interactions energy: -329.990 where: short stacking energy: -128.587 Base-Backbone interact. energy: -2.225 local terms energy: -133.978639 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -452.185677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.185677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.325305 (E_RNA) where: Base-Base interactions energy: -318.937 where: short stacking energy: -117.649 Base-Backbone interact. energy: 0.733 local terms energy: -134.121247 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -35.950 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -445.347132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.347132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.451009 (E_RNA) where: Base-Base interactions energy: -315.695 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.596 local terms energy: -129.159902 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -428.676803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.676803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.588915 (E_RNA) where: Base-Base interactions energy: -311.106 where: short stacking energy: -111.457 Base-Backbone interact. energy: -1.818 local terms energy: -117.665032 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -34.561 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: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -424.486472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.486472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.548148 (E_RNA) where: Base-Base interactions energy: -289.817 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.212 local terms energy: -134.519014 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -36.330 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -365.468317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.468317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.825056 (E_RNA) where: Base-Base interactions energy: -240.452 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.564 local terms energy: -124.808573 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -28.981 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: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -366.257493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.257493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.546971 (E_RNA) where: Base-Base interactions energy: -244.479 where: short stacking energy: -104.698 Base-Backbone interact. energy: -0.381 local terms energy: -121.687541 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -28.088 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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -335.733370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.733370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.784532 (E_RNA) where: Base-Base interactions energy: -228.356 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.418 local terms energy: -107.010339 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -21.359 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: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -342.312271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.312271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.448572 (E_RNA) where: Base-Base interactions energy: -242.780 where: short stacking energy: -103.161 Base-Backbone interact. energy: -0.729 local terms energy: -98.939484 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -24.590 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: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -352.604793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.604793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.623803 (E_RNA) where: Base-Base interactions energy: -228.905 where: short stacking energy: -90.371 Base-Backbone interact. energy: 0.497 local terms energy: -124.216498 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -464.802725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.802725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.823167 (E_RNA) where: Base-Base interactions energy: -321.853 where: short stacking energy: -126.197 Base-Backbone interact. energy: 0.618 local terms energy: -143.588679 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -465.044798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.044798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.784996 (E_RNA) where: Base-Base interactions energy: -329.395 where: short stacking energy: -128.894 Base-Backbone interact. energy: -0.869 local terms energy: -136.520525 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -455.133766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.133766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.167578 (E_RNA) where: Base-Base interactions energy: -310.787 where: short stacking energy: -128.538 Base-Backbone interact. energy: -0.247 local terms energy: -144.133993 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.034 (S_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: 318 Temperature: 1.050000 Total energy: -426.932623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.932623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.469518 (E_RNA) where: Base-Base interactions energy: -299.772 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.274 local terms energy: -128.424105 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -33.704 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: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -370.392385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.392385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.688215 (E_RNA) where: Base-Base interactions energy: -246.408 where: short stacking energy: -109.793 Base-Backbone interact. energy: 0.884 local terms energy: -125.163724 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -29.266 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -401.435369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.435369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.583311 (E_RNA) where: Base-Base interactions energy: -286.914 where: short stacking energy: -114.098 Base-Backbone interact. energy: -0.874 local terms energy: -113.795098 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -33.999 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: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -365.672377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.672377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.842987 (E_RNA) where: Base-Base interactions energy: -249.444 where: short stacking energy: -107.538 Base-Backbone interact. energy: -0.531 local terms energy: -115.867696 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -28.820 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: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -346.423441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.423441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.708509 (E_RNA) where: Base-Base interactions energy: -244.953 where: short stacking energy: -98.372 Base-Backbone interact. energy: -1.016 local terms energy: -100.739744 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -22.873 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: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -341.369100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.369100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.505272 (E_RNA) where: Base-Base interactions energy: -241.391 where: short stacking energy: -100.783 Base-Backbone interact. energy: -0.567 local terms energy: -99.547142 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -30.905 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -331.429983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.429983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.062679 (E_RNA) where: Base-Base interactions energy: -230.310 where: short stacking energy: -102.079 Base-Backbone interact. energy: -0.376 local terms energy: -101.376161 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -26.903 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -463.957467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.957467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.337130 (E_RNA) where: Base-Base interactions energy: -328.424 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.609 local terms energy: -135.304363 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -458.177964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.177964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.038870 (E_RNA) where: Base-Base interactions energy: -325.327 where: short stacking energy: -122.155 Base-Backbone interact. energy: 0.282 local terms energy: -133.994027 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -31.028 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: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -468.552326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.552326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.618800 (E_RNA) where: Base-Base interactions energy: -319.686 where: short stacking energy: -135.786 Base-Backbone interact. energy: -0.423 local terms energy: -148.508933 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.066 (S_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: -442.861133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.861133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.679180 (E_RNA) where: Base-Base interactions energy: -316.827 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.857 local terms energy: -126.994874 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -374.890281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.890281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.205355 (E_RNA) where: Base-Base interactions energy: -249.997 where: short stacking energy: -106.753 Base-Backbone interact. energy: -0.082 local terms energy: -125.125844 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -30.278 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: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -369.289711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.289711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.543783 (E_RNA) where: Base-Base interactions energy: -252.414 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.311 local terms energy: -116.818668 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -24.600 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: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -417.652386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.652386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.944834 (E_RNA) where: Base-Base interactions energy: -290.847 where: short stacking energy: -115.578 Base-Backbone interact. energy: 0.844 local terms energy: -127.941904 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -36.195 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: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -341.235617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.235617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.249509 (E_RNA) where: Base-Base interactions energy: -236.378 where: short stacking energy: -90.878 Base-Backbone interact. energy: 2.904 local terms energy: -107.775927 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -385.385830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.385830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.579385 (E_RNA) where: Base-Base interactions energy: -274.124 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.160 local terms energy: -111.295262 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -34.182 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -334.261344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.261344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.550862 (E_RNA) where: Base-Base interactions energy: -233.731 where: short stacking energy: -105.144 Base-Backbone interact. energy: 0.313 local terms energy: -101.133208 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -22.167 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: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -470.911347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.911347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.589470 (E_RNA) where: Base-Base interactions energy: -330.551 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.195 local terms energy: -140.843306 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -32.606 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -458.884166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.884166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.539090 (E_RNA) where: Base-Base interactions energy: -330.359 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.729 local terms energy: -130.450670 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -32.404 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -442.951404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.951404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.087238 (E_RNA) where: Base-Base interactions energy: -311.658 where: short stacking energy: -130.499 Base-Backbone interact. energy: -0.267 local terms energy: -131.162977 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -32.726 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -437.171714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.171714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.933278 (E_RNA) where: Base-Base interactions energy: -319.480 where: short stacking energy: -114.802 Base-Backbone interact. energy: -1.345 local terms energy: -118.108606 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -396.770825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.770825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.911602 (E_RNA) where: Base-Base interactions energy: -265.136 where: short stacking energy: -111.706 Base-Backbone interact. energy: -0.552 local terms energy: -131.223015 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -35.968 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -385.039251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.039251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.345723 (E_RNA) where: Base-Base interactions energy: -264.601 where: short stacking energy: -106.872 Base-Backbone interact. energy: -0.937 local terms energy: -119.806903 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -23.877 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -389.896976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.896976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.224425 (E_RNA) where: Base-Base interactions energy: -275.931 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.519 local terms energy: -114.773770 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -35.655 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: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -346.198199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.198199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.358836 (E_RNA) where: Base-Base interactions energy: -231.520 where: short stacking energy: -102.116 Base-Backbone interact. energy: -0.021 local terms energy: -114.818243 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -25.268 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -400.917543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.917543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.077765 (E_RNA) where: Base-Base interactions energy: -276.773 where: short stacking energy: -99.904 Base-Backbone interact. energy: -0.068 local terms energy: -124.236604 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -33.104 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -337.936040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.936040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.213671 (E_RNA) where: Base-Base interactions energy: -224.012 where: short stacking energy: -87.469 Base-Backbone interact. energy: -0.088 local terms energy: -114.113470 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -30.984 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -465.383675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.383675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.535919 (E_RNA) where: Base-Base interactions energy: -321.612 where: short stacking energy: -125.702 Base-Backbone interact. energy: 0.006 local terms energy: -143.929143 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -36.569 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -446.685184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.685184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.774826 (E_RNA) where: Base-Base interactions energy: -306.714 where: short stacking energy: -130.878 Base-Backbone interact. energy: -1.045 local terms energy: -139.015131 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -448.710169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.710169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.207937 (E_RNA) where: Base-Base interactions energy: -324.302 where: short stacking energy: -121.571 Base-Backbone interact. energy: 0.508 local terms energy: -126.413910 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -437.133966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.133966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.686682 (E_RNA) where: Base-Base interactions energy: -314.110 where: short stacking energy: -122.571 Base-Backbone interact. energy: -0.422 local terms energy: -123.154593 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -26.734 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: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -383.727632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.727632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.830016 (E_RNA) where: Base-Base interactions energy: -257.699 where: short stacking energy: -108.452 Base-Backbone interact. energy: -0.527 local terms energy: -125.603388 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -29.100 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: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -414.634009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.634009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.841477 (E_RNA) where: Base-Base interactions energy: -285.067 where: short stacking energy: -130.401 Base-Backbone interact. energy: -0.311 local terms energy: -129.462896 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -34.682 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -369.286607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.286607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.953062 (E_RNA) where: Base-Base interactions energy: -250.591 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.594 local terms energy: -118.767983 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -25.906 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -344.462495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.462495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.243526 (E_RNA) where: Base-Base interactions energy: -239.046 where: short stacking energy: -107.821 Base-Backbone interact. energy: -0.275 local terms energy: -105.923091 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -325.924952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.924952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.340109 (E_RNA) where: Base-Base interactions energy: -214.366 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.186 local terms energy: -111.787223 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -18.802 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -331.280256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.280256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.401429 (E_RNA) where: Base-Base interactions energy: -226.329 where: short stacking energy: -90.502 Base-Backbone interact. energy: -0.240 local terms energy: -104.832332 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -18.104 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -453.159599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.159599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.286358 (E_RNA) where: Base-Base interactions energy: -314.116 where: short stacking energy: -135.054 Base-Backbone interact. energy: 0.884 local terms energy: -140.054792 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -35.914 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -466.729495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.729495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.959763 (E_RNA) where: Base-Base interactions energy: -322.057 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.318 local terms energy: -144.584819 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -32.942 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -447.580821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.580821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.313193 (E_RNA) where: Base-Base interactions energy: -311.074 where: short stacking energy: -127.203 Base-Backbone interact. energy: -0.744 local terms energy: -137.494793 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -445.501445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.501445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.669798 (E_RNA) where: Base-Base interactions energy: -318.938 where: short stacking energy: -125.482 Base-Backbone interact. energy: -0.825 local terms energy: -126.906032 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -398.697469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.697469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.054513 (E_RNA) where: Base-Base interactions energy: -280.451 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.379 local terms energy: -118.224149 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -30.832 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: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -380.397975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.397975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.645081 (E_RNA) where: Base-Base interactions energy: -255.205 where: short stacking energy: -111.553 Base-Backbone interact. energy: -0.963 local terms energy: -124.477112 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -28.512 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: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -363.016639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.016639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.114442 (E_RNA) where: Base-Base interactions energy: -242.738 where: short stacking energy: -102.965 Base-Backbone interact. energy: -0.222 local terms energy: -120.154770 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -24.059 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -367.076145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.076145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.309656 (E_RNA) where: Base-Base interactions energy: -247.653 where: short stacking energy: -105.014 Base-Backbone interact. energy: -1.243 local terms energy: -118.412999 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -30.891 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -339.495250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.495250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.082502 (E_RNA) where: Base-Base interactions energy: -231.394 where: short stacking energy: -97.458 Base-Backbone interact. energy: 2.510 local terms energy: -111.198178 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -21.058 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -332.781227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.781227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.090278 (E_RNA) where: Base-Base interactions energy: -230.585 where: short stacking energy: -92.954 Base-Backbone interact. energy: -0.245 local terms energy: -102.260317 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -21.871 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -461.865812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.865812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.933512 (E_RNA) where: Base-Base interactions energy: -324.194 where: short stacking energy: -134.707 Base-Backbone interact. energy: 0.281 local terms energy: -138.020982 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -456.364605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.364605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.945114 (E_RNA) where: Base-Base interactions energy: -321.755 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.963 local terms energy: -134.227343 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -448.283750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.283750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.803120 (E_RNA) where: Base-Base interactions energy: -315.715 where: short stacking energy: -121.586 Base-Backbone interact. energy: 4.119 local terms energy: -138.207018 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -37.126 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -447.413623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.413623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.863992 (E_RNA) where: Base-Base interactions energy: -319.727 where: short stacking energy: -121.311 Base-Backbone interact. energy: -0.313 local terms energy: -128.823291 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -395.074595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.074595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.370827 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.401 local terms energy: -134.099751 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -36.179 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: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -370.140036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.140036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.243630 (E_RNA) where: Base-Base interactions energy: -251.216 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.211 local terms energy: -118.816616 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -36.459 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: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -364.157660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.157660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.480136 (E_RNA) where: Base-Base interactions energy: -245.419 where: short stacking energy: -108.377 Base-Backbone interact. energy: 1.252 local terms energy: -120.313437 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -33.045 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -347.659410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.659410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.743384 (E_RNA) where: Base-Base interactions energy: -239.317 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.090 local terms energy: -108.336541 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -373.977205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.977205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.137911 (E_RNA) where: Base-Base interactions energy: -253.248 where: short stacking energy: -103.688 Base-Backbone interact. energy: -0.372 local terms energy: -120.517935 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -28.617 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -336.003107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.003107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.344649 (E_RNA) where: Base-Base interactions energy: -238.281 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.314 local terms energy: -97.749134 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -19.824 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: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -459.467755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.467755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.219214 (E_RNA) where: Base-Base interactions energy: -324.393 where: short stacking energy: -125.092 Base-Backbone interact. energy: -0.362 local terms energy: -135.465059 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -34.075 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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -459.136844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.136844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.167490 (E_RNA) where: Base-Base interactions energy: -314.486 where: short stacking energy: -127.541 Base-Backbone interact. energy: -0.155 local terms energy: -144.526920 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -442.403606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.403606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.606686 (E_RNA) where: Base-Base interactions energy: -313.959 where: short stacking energy: -120.321 Base-Backbone interact. energy: 0.541 local terms energy: -131.188940 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -435.378571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.378571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.178868 (E_RNA) where: Base-Base interactions energy: -310.063 where: short stacking energy: -116.193 Base-Backbone interact. energy: -0.892 local terms energy: -126.223731 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -386.794535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.794535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.044768 (E_RNA) where: Base-Base interactions energy: -264.097 where: short stacking energy: -121.211 Base-Backbone interact. energy: 0.647 local terms energy: -123.595129 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -27.416 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: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -404.065610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.065610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.373160 (E_RNA) where: Base-Base interactions energy: -286.775 where: short stacking energy: -127.101 Base-Backbone interact. energy: -0.293 local terms energy: -117.304602 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -357.364590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.364590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.700733 (E_RNA) where: Base-Base interactions energy: -234.830 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.708 local terms energy: -122.162663 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -27.019 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -362.024021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.024021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.139943 (E_RNA) where: Base-Base interactions energy: -253.987 where: short stacking energy: -109.413 Base-Backbone interact. energy: -0.822 local terms energy: -107.330960 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -342.263970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.263970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.236056 (E_RNA) where: Base-Base interactions energy: -232.925 where: short stacking energy: -104.935 Base-Backbone interact. energy: -0.136 local terms energy: -110.174479 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -28.079 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: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -331.478086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.478086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042618 (E_RNA) where: Base-Base interactions energy: -223.343 where: short stacking energy: -105.762 Base-Backbone interact. energy: -1.198 local terms energy: -107.501839 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -29.948 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -456.258943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.258943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.198089 (E_RNA) where: Base-Base interactions energy: -314.116 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.005 local terms energy: -143.077426 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -33.171 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: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -450.013050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.013050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.030090 (E_RNA) where: Base-Base interactions energy: -324.100 where: short stacking energy: -120.842 Base-Backbone interact. energy: 0.207 local terms energy: -128.137003 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -455.899937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.899937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.011344 (E_RNA) where: Base-Base interactions energy: -323.952 where: short stacking energy: -123.632 Base-Backbone interact. energy: -1.246 local terms energy: -130.813344 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -36.295 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: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -447.905572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.905572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.401177 (E_RNA) where: Base-Base interactions energy: -323.658 where: short stacking energy: -127.755 Base-Backbone interact. energy: 1.196 local terms energy: -125.939475 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -29.069 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -373.339002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.339002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.607194 (E_RNA) where: Base-Base interactions energy: -242.210 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.418 local terms energy: -130.978799 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -28.553 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -392.619227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.619227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.796697 (E_RNA) where: Base-Base interactions energy: -280.656 where: short stacking energy: -118.836 Base-Backbone interact. energy: -0.224 local terms energy: -111.916999 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -29.161 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: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -348.279970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.279970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.684637 (E_RNA) where: Base-Base interactions energy: -222.183 where: short stacking energy: -96.497 Base-Backbone interact. energy: -0.098 local terms energy: -126.403065 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -25.144 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: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -345.172044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.172044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.281068 (E_RNA) where: Base-Base interactions energy: -238.566 where: short stacking energy: -103.026 Base-Backbone interact. energy: 0.265 local terms energy: -106.979258 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -23.321 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -351.990028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.990028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.450932 (E_RNA) where: Base-Base interactions energy: -227.421 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.039 local terms energy: -124.990833 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -25.326 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: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -333.761927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.761927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.868359 (E_RNA) where: Base-Base interactions energy: -227.064 where: short stacking energy: -93.559 Base-Backbone interact. energy: -0.314 local terms energy: -106.490160 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.106 (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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -464.741339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.741339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.163582 (E_RNA) where: Base-Base interactions energy: -325.140 where: short stacking energy: -126.545 Base-Backbone interact. energy: -1.028 local terms energy: -138.995535 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -462.280964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.280964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.024986 (E_RNA) where: Base-Base interactions energy: -323.591 where: short stacking energy: -128.145 Base-Backbone interact. energy: -2.172 local terms energy: -138.262047 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -454.612208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.612208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.688171 (E_RNA) where: Base-Base interactions energy: -314.468 where: short stacking energy: -123.103 Base-Backbone interact. energy: -0.307 local terms energy: -139.912269 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -36.621 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: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -429.957546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.957546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.094059 (E_RNA) where: Base-Base interactions energy: -320.640 where: short stacking energy: -114.120 Base-Backbone interact. energy: -0.816 local terms energy: -108.637821 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -32.090 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: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -427.185873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.185873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.358187 (E_RNA) where: Base-Base interactions energy: -296.008 where: short stacking energy: -119.966 Base-Backbone interact. energy: -1.387 local terms energy: -129.963506 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -32.860 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: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -366.867736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.867736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.078701 (E_RNA) where: Base-Base interactions energy: -257.816 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.144 local terms energy: -109.119125 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -26.429 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: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -346.947181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.947181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.452887 (E_RNA) where: Base-Base interactions energy: -239.472 where: short stacking energy: -108.639 Base-Backbone interact. energy: -0.422 local terms energy: -107.558784 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -26.305 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -371.681192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.681192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.846872 (E_RNA) where: Base-Base interactions energy: -264.106 where: short stacking energy: -103.404 Base-Backbone interact. energy: -0.831 local terms energy: -106.909277 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -28.558 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: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -343.412870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.412870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.630823 (E_RNA) where: Base-Base interactions energy: -231.824 where: short stacking energy: -104.418 Base-Backbone interact. energy: -0.107 local terms energy: -111.700569 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -29.267 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: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -332.451732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.451732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.616107 (E_RNA) where: Base-Base interactions energy: -229.788 where: short stacking energy: -97.441 Base-Backbone interact. energy: 0.653 local terms energy: -103.481183 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -18.441 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: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -475.835532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.835532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.910180 (E_RNA) where: Base-Base interactions energy: -334.034 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.671 local terms energy: -141.204643 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -32.952 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -453.076713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.076713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.516749 (E_RNA) where: Base-Base interactions energy: -312.567 where: short stacking energy: -118.739 Base-Backbone interact. energy: -1.987 local terms energy: -139.962263 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -30.332 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -465.261654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.261654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.483625 (E_RNA) where: Base-Base interactions energy: -324.805 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.207 local terms energy: -140.471616 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -40.300 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -420.280772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.280772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.464810 (E_RNA) where: Base-Base interactions energy: -278.243 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.450 local terms energy: -141.771819 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -36.231 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -424.958692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.958692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.131368 (E_RNA) where: Base-Base interactions energy: -303.564 where: short stacking energy: -120.070 Base-Backbone interact. energy: -0.178 local terms energy: -121.389512 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -28.287 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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -365.706649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.706649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.913858 (E_RNA) where: Base-Base interactions energy: -247.000 where: short stacking energy: -104.200 Base-Backbone interact. energy: -0.489 local terms energy: -118.425125 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -29.309 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: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -354.689296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.689296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.016748 (E_RNA) where: Base-Base interactions energy: -247.286 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.180 local terms energy: -107.550069 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -24.380 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: 327 Temperature: 1.250000 Total energy: -359.628966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.628966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.810103 (E_RNA) where: Base-Base interactions energy: -244.834 where: short stacking energy: -103.017 Base-Backbone interact. energy: -0.304 local terms energy: -114.672513 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -26.792 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -348.532396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.532396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.803889 (E_RNA) where: Base-Base interactions energy: -231.548 where: short stacking energy: -94.242 Base-Backbone interact. energy: 3.111 local terms energy: -120.366625 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -27.494 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: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -335.701239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.701239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.505222 (E_RNA) where: Base-Base interactions energy: -232.333 where: short stacking energy: -96.576 Base-Backbone interact. energy: 0.024 local terms energy: -104.195941 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -26.742 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -469.031288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.031288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.168898 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -129.212 Base-Backbone interact. energy: -0.884 local terms energy: -138.147570 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -451.136920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.136920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.741000 (E_RNA) where: Base-Base interactions energy: -326.119 where: short stacking energy: -115.517 Base-Backbone interact. energy: -0.314 local terms energy: -126.307583 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -455.658162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.658162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.870709 (E_RNA) where: Base-Base interactions energy: -319.408 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.108 local terms energy: -136.354686 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -33.802 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -425.088643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.088643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.166850 (E_RNA) where: Base-Base interactions energy: -288.141 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.748 local terms energy: -136.277345 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -32.075 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: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -425.980543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.980543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.817164 (E_RNA) where: Base-Base interactions energy: -304.296 where: short stacking energy: -123.914 Base-Backbone interact. energy: -0.099 local terms energy: -122.422311 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -35.897 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: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -372.039223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.039223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.123657 (E_RNA) where: Base-Base interactions energy: -256.813 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.127 local terms energy: -115.183378 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.084 (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: 328 Temperature: 1.200000 Total energy: -350.382449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.382449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.443144 (E_RNA) where: Base-Base interactions energy: -236.299 where: short stacking energy: -85.075 Base-Backbone interact. energy: -0.484 local terms energy: -113.659644 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -347.881036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.881036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.303132 (E_RNA) where: Base-Base interactions energy: -236.175 where: short stacking energy: -97.352 Base-Backbone interact. energy: 0.055 local terms energy: -112.182962 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -25.547 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -359.740380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.740380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.879002 (E_RNA) where: Base-Base interactions energy: -252.811 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.718 local terms energy: -106.350348 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -31.069 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -322.368854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.368854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.782899 (E_RNA) where: Base-Base interactions energy: -220.428 where: short stacking energy: -96.822 Base-Backbone interact. energy: -0.002 local terms energy: -102.352578 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -25.157 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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -468.930466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.930466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.999708 (E_RNA) where: Base-Base interactions energy: -322.565 where: short stacking energy: -125.568 Base-Backbone interact. energy: -1.137 local terms energy: -145.297207 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -36.498 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: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -449.883789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.883789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.156214 (E_RNA) where: Base-Base interactions energy: -301.254 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.542 local terms energy: -148.360704 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -38.991 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -446.198457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.198457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.226143 (E_RNA) where: Base-Base interactions energy: -322.732 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.278 local terms energy: -124.216369 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -29.237 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -447.086184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.086184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.283974 (E_RNA) where: Base-Base interactions energy: -316.982 where: short stacking energy: -114.908 Base-Backbone interact. energy: -1.090 local terms energy: -130.212246 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -30.689 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: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -390.390261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.390261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.723415 (E_RNA) where: Base-Base interactions energy: -259.485 where: short stacking energy: -104.364 Base-Backbone interact. energy: 0.424 local terms energy: -131.662102 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -32.189 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -370.450361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.450361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.922534 (E_RNA) where: Base-Base interactions energy: -251.044 where: short stacking energy: -112.256 Base-Backbone interact. energy: -1.247 local terms energy: -118.632050 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -24.596 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: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -359.705687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.705687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.145584 (E_RNA) where: Base-Base interactions energy: -246.280 where: short stacking energy: -104.132 Base-Backbone interact. energy: -0.857 local terms energy: -113.008932 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -23.270 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: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -346.467702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.467702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.563072 (E_RNA) where: Base-Base interactions energy: -238.431 where: short stacking energy: -99.975 Base-Backbone interact. energy: -0.378 local terms energy: -107.753849 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -0.557 tors. eta vs tors. theta energy: -30.087 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -349.486637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.486637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.665638 (E_RNA) where: Base-Base interactions energy: -244.105 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.115 local terms energy: -105.445999 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -26.233 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -324.811735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.811735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.234178 (E_RNA) where: Base-Base interactions energy: -214.351 where: short stacking energy: -94.761 Base-Backbone interact. energy: -0.866 local terms energy: -110.016993 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -23.145 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -464.348210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.348210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.903205 (E_RNA) where: Base-Base interactions energy: -326.217 where: short stacking energy: -126.047 Base-Backbone interact. energy: 0.895 local terms energy: -139.580651 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -453.424396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.424396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.591716 (E_RNA) where: Base-Base interactions energy: -322.282 where: short stacking energy: -128.685 Base-Backbone interact. energy: 0.826 local terms energy: -132.135716 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -34.013 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -443.865502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.865502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.665694 (E_RNA) where: Base-Base interactions energy: -309.511 where: short stacking energy: -128.468 Base-Backbone interact. energy: -1.226 local terms energy: -133.928540 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -32.435 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -441.374083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.374083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.756943 (E_RNA) where: Base-Base interactions energy: -317.735 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.494 local terms energy: -123.527524 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -33.003 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: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -376.206061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.206061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.533081 (E_RNA) where: Base-Base interactions energy: -255.861 where: short stacking energy: -116.948 Base-Backbone interact. energy: -0.578 local terms energy: -120.093422 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -29.072 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -387.948199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.948199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.266307 (E_RNA) where: Base-Base interactions energy: -272.527 where: short stacking energy: -111.138 Base-Backbone interact. energy: 0.345 local terms energy: -116.084254 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -31.818 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: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -372.344230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.344230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.427477 (E_RNA) where: Base-Base interactions energy: -249.174 where: short stacking energy: -101.056 Base-Backbone interact. energy: -0.902 local terms energy: -122.351661 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -340.979280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.979280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.548072 (E_RNA) where: Base-Base interactions energy: -231.699 where: short stacking energy: -96.940 Base-Backbone interact. energy: -0.811 local terms energy: -109.037608 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -25.064 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -352.401815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.401815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.626309 (E_RNA) where: Base-Base interactions energy: -241.807 where: short stacking energy: -94.487 Base-Backbone interact. energy: -0.403 local terms energy: -110.415867 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -29.355 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -341.074882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.074882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.650956 (E_RNA) where: Base-Base interactions energy: -224.206 where: short stacking energy: -84.164 Base-Backbone interact. energy: -0.657 local terms energy: -116.787990 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -22.362 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: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -456.497595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.497595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.690191 (E_RNA) where: Base-Base interactions energy: -318.649 where: short stacking energy: -128.043 Base-Backbone interact. energy: 0.318 local terms energy: -138.359273 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -32.873 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: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -446.902167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.902167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.029619 (E_RNA) where: Base-Base interactions energy: -312.194 where: short stacking energy: -125.468 Base-Backbone interact. energy: 0.080 local terms energy: -134.915879 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -28.408 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: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -460.831844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.831844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.035462 (E_RNA) where: Base-Base interactions energy: -321.098 where: short stacking energy: -125.450 Base-Backbone interact. energy: -1.060 local terms energy: -138.877727 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -32.862 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -430.245147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.245147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.273080 (E_RNA) where: Base-Base interactions energy: -301.609 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.670 local terms energy: -127.994219 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -373.033704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.033704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.418063 (E_RNA) where: Base-Base interactions energy: -242.319 where: short stacking energy: -104.786 Base-Backbone interact. energy: 0.735 local terms energy: -131.834424 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -27.312 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -372.417984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.417984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.312127 (E_RNA) where: Base-Base interactions energy: -247.686 where: short stacking energy: -112.102 Base-Backbone interact. energy: -0.724 local terms energy: -124.902221 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -359.833422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.833422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.770389 (E_RNA) where: Base-Base interactions energy: -246.479 where: short stacking energy: -93.794 Base-Backbone interact. energy: -0.317 local terms energy: -116.974584 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -337.023234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.023234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.356180 (E_RNA) where: Base-Base interactions energy: -228.579 where: short stacking energy: -93.801 Base-Backbone interact. energy: -0.175 local terms energy: -108.602048 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -24.768 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: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -320.633065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.633065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.372489 (E_RNA) where: Base-Base interactions energy: -211.039 where: short stacking energy: -94.798 Base-Backbone interact. energy: -0.325 local terms energy: -111.008955 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -338.519888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.519888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.839205 (E_RNA) where: Base-Base interactions energy: -236.729 where: short stacking energy: -99.690 Base-Backbone interact. energy: -0.457 local terms energy: -101.653314 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -25.420 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -456.954174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.954174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.086719 (E_RNA) where: Base-Base interactions energy: -321.281 where: short stacking energy: -116.721 Base-Backbone interact. energy: 0.301 local terms energy: -136.106640 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -31.087 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: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -451.103430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.103430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.128969 (E_RNA) where: Base-Base interactions energy: -314.264 where: short stacking energy: -119.020 Base-Backbone interact. energy: -0.253 local terms energy: -136.612474 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -450.718559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.718559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.795941 (E_RNA) where: Base-Base interactions energy: -312.846 where: short stacking energy: -125.294 Base-Backbone interact. energy: -0.417 local terms energy: -137.533178 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -38.838 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: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -441.354748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.354748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.709136 (E_RNA) where: Base-Base interactions energy: -308.756 where: short stacking energy: -121.223 Base-Backbone interact. energy: -0.551 local terms energy: -132.402500 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -34.309 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -370.478908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.478908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.576381 (E_RNA) where: Base-Base interactions energy: -246.634 where: short stacking energy: -108.267 Base-Backbone interact. energy: -0.118 local terms energy: -123.823809 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -384.434793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.434793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.990808 (E_RNA) where: Base-Base interactions energy: -262.032 where: short stacking energy: -113.484 Base-Backbone interact. energy: -0.214 local terms energy: -122.744647 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -33.510 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -363.869808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.869808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.289957 (E_RNA) where: Base-Base interactions energy: -239.308 where: short stacking energy: -95.941 Base-Backbone interact. energy: -0.531 local terms energy: -124.450956 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -25.121 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: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -354.076850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.076850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.973114 (E_RNA) where: Base-Base interactions energy: -234.908 where: short stacking energy: -92.818 Base-Backbone interact. energy: -0.159 local terms energy: -119.906171 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -29.263 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -345.137258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.137258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.441302 (E_RNA) where: Base-Base interactions energy: -225.008 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.605 local terms energy: -119.828645 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -22.297 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -322.374162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.374162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.850891 (E_RNA) where: Base-Base interactions energy: -228.930 where: short stacking energy: -105.774 Base-Backbone interact. energy: -0.064 local terms energy: -93.856368 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -29.023 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -452.998176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.998176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.054427 (E_RNA) where: Base-Base interactions energy: -331.436 where: short stacking energy: -123.094 Base-Backbone interact. energy: 3.001 local terms energy: -124.619166 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -28.509 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: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -455.897269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.897269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.001788 (E_RNA) where: Base-Base interactions energy: -317.455 where: short stacking energy: -125.401 Base-Backbone interact. energy: -0.252 local terms energy: -138.295395 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -450.378590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.378590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.895272 (E_RNA) where: Base-Base interactions energy: -305.710 where: short stacking energy: -119.108 Base-Backbone interact. energy: 0.139 local terms energy: -145.324116 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -434.511804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.511804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.950571 (E_RNA) where: Base-Base interactions energy: -311.535 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.856 local terms energy: -122.558690 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -35.068 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: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -377.960145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.960145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.300492 (E_RNA) where: Base-Base interactions energy: -256.104 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.101 local terms energy: -122.095352 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -365.021663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.021663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.343788 (E_RNA) where: Base-Base interactions energy: -236.081 where: short stacking energy: -101.316 Base-Backbone interact. energy: 0.710 local terms energy: -129.972609 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -31.882 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -366.999624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.999624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.073602 (E_RNA) where: Base-Base interactions energy: -242.114 where: short stacking energy: -97.596 Base-Backbone interact. energy: 0.239 local terms energy: -125.198796 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -358.857602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.857602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.198035 (E_RNA) where: Base-Base interactions energy: -244.010 where: short stacking energy: -100.814 Base-Backbone interact. energy: -0.489 local terms energy: -114.699620 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -25.638 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -347.615537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.744561 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.446 local terms energy: -101.882268 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.129 (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: 333 Temperature: 1.350000 Total energy: -316.464044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.464044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.720411 (E_RNA) where: Base-Base interactions energy: -228.962 where: short stacking energy: -96.433 Base-Backbone interact. energy: 1.158 local terms energy: -88.916704 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -18.822 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: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -457.266675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.266675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.440805 (E_RNA) where: Base-Base interactions energy: -316.469 where: short stacking energy: -133.091 Base-Backbone interact. energy: 0.455 local terms energy: -141.426984 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -40.146 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: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -455.596070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.596070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.604561 (E_RNA) where: Base-Base interactions energy: -313.755 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.328 local terms energy: -141.521357 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.008 (S_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: 334 Temperature: 1.000000 Total energy: -437.807476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.807476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.858512 (E_RNA) where: Base-Base interactions energy: -306.150 where: short stacking energy: -126.865 Base-Backbone interact. energy: -0.562 local terms energy: -131.146766 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -36.517 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -447.940723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.940723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.033073 (E_RNA) where: Base-Base interactions energy: -314.175 where: short stacking energy: -114.282 Base-Backbone interact. energy: -1.116 local terms energy: -132.742173 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -367.381955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.381955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.539276 (E_RNA) where: Base-Base interactions energy: -257.180 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.045 local terms energy: -110.314114 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.157 (S_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: 334 Temperature: 1.150000 Total energy: -358.297863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.297863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.937453 (E_RNA) where: Base-Base interactions energy: -239.349 where: short stacking energy: -107.296 Base-Backbone interact. energy: 1.111 local terms energy: -120.699052 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -354.369388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.369388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.443431 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -98.056 Base-Backbone interact. energy: 0.844 local terms energy: -113.393969 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.074 (S_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: 334 Temperature: 1.250000 Total energy: -372.549518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.549518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.783787 (E_RNA) where: Base-Base interactions energy: -256.941 where: short stacking energy: -111.329 Base-Backbone interact. energy: -0.496 local terms energy: -115.346628 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -26.607 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: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -334.412794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.412794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.690049 (E_RNA) where: Base-Base interactions energy: -237.844 where: short stacking energy: -96.778 Base-Backbone interact. energy: -0.143 local terms energy: -96.703699 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -24.314 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -342.934028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.934028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.475713 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -104.661 Base-Backbone interact. energy: -0.681 local terms energy: -104.283165 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -23.168 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: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -460.565224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.565224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.849337 (E_RNA) where: Base-Base interactions energy: -326.824 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.313 local terms energy: -133.712369 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -453.949307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.949307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.114090 (E_RNA) where: Base-Base interactions energy: -316.324 where: short stacking energy: -130.742 Base-Backbone interact. energy: -0.968 local terms energy: -136.821502 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -39.080 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: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -439.370181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.370181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.379525 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -119.805 Base-Backbone interact. energy: 0.807 local terms energy: -133.446856 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -426.325526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.325526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.916907 (E_RNA) where: Base-Base interactions energy: -293.733 where: short stacking energy: -120.005 Base-Backbone interact. energy: 1.262 local terms energy: -134.446142 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -29.708 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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -374.499734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.499734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.670843 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -105.912 Base-Backbone interact. energy: -0.311 local terms energy: -120.918065 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -24.885 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: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -384.469026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.469026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.577666 (E_RNA) where: Base-Base interactions energy: -264.657 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.106 local terms energy: -119.814431 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -28.882 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -366.843929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.843929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.936814 (E_RNA) where: Base-Base interactions energy: -237.908 where: short stacking energy: -103.840 Base-Backbone interact. energy: -0.117 local terms energy: -128.910920 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -29.635 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: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -344.373026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.373026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.840992 (E_RNA) where: Base-Base interactions energy: -222.339 where: short stacking energy: -100.987 Base-Backbone interact. energy: -1.611 local terms energy: -120.890860 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -24.237 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: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -338.776499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.776499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.491867 (E_RNA) where: Base-Base interactions energy: -220.889 where: short stacking energy: -97.700 Base-Backbone interact. energy: 0.111 local terms energy: -118.713467 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -354.624455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.624455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.986533 (E_RNA) where: Base-Base interactions energy: -238.051 where: short stacking energy: -101.577 Base-Backbone interact. energy: -0.326 local terms energy: -116.609253 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -30.454 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: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -459.850706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.850706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.882262 (E_RNA) where: Base-Base interactions energy: -318.233 where: short stacking energy: -127.474 Base-Backbone interact. energy: -0.020 local terms energy: -141.629448 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -447.362582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.362582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.500545 (E_RNA) where: Base-Base interactions energy: -303.463 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.636 local terms energy: -143.401273 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -447.149148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.149148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.434020 (E_RNA) where: Base-Base interactions energy: -311.199 where: short stacking energy: -125.492 Base-Backbone interact. energy: -0.290 local terms energy: -137.945126 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -433.596812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.596812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.763728 (E_RNA) where: Base-Base interactions energy: -295.725 where: short stacking energy: -123.717 Base-Backbone interact. energy: -0.085 local terms energy: -137.953632 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -34.988 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: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -374.905592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.905592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.074642 (E_RNA) where: Base-Base interactions energy: -245.996 where: short stacking energy: -102.865 Base-Backbone interact. energy: -0.135 local terms energy: -128.943120 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -24.899 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -360.785997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.785997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.319166 (E_RNA) where: Base-Base interactions energy: -238.019 where: short stacking energy: -98.849 Base-Backbone interact. energy: 0.405 local terms energy: -123.704561 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -366.159863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.159863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.265604 (E_RNA) where: Base-Base interactions energy: -242.608 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.939 local terms energy: -122.719398 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -355.536900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.536900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.630919 (E_RNA) where: Base-Base interactions energy: -246.164 where: short stacking energy: -96.928 Base-Backbone interact. energy: -0.218 local terms energy: -109.249077 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -29.031 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: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -348.256882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.256882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.578359 (E_RNA) where: Base-Base interactions energy: -241.928 where: short stacking energy: -100.142 Base-Backbone interact. energy: -0.197 local terms energy: -106.453370 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -20.317 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: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -338.379782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.379782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.599885 (E_RNA) where: Base-Base interactions energy: -230.594 where: short stacking energy: -96.446 Base-Backbone interact. energy: -0.995 local terms energy: -107.010787 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -23.161 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: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -460.563079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.563079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.673437 (E_RNA) where: Base-Base interactions energy: -318.070 where: short stacking energy: -128.165 Base-Backbone interact. energy: -0.255 local terms energy: -142.348195 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -35.022 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -452.122498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.122498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.304216 (E_RNA) where: Base-Base interactions energy: -304.111 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.872 local terms energy: -147.320527 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. 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: -445.445114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.445114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.221514 (E_RNA) where: Base-Base interactions energy: -311.396 where: short stacking energy: -122.023 Base-Backbone interact. energy: -1.799 local terms energy: -134.025812 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -445.022320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.022320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.860482 (E_RNA) where: Base-Base interactions energy: -309.822 where: short stacking energy: -121.568 Base-Backbone interact. energy: -0.582 local terms energy: -136.456633 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -398.854296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.854296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.216531 (E_RNA) where: Base-Base interactions energy: -267.215 where: short stacking energy: -123.319 Base-Backbone interact. energy: 0.546 local terms energy: -132.547563 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -369.844238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.161169 (E_RNA) where: Base-Base interactions energy: -256.091 where: short stacking energy: -104.251 Base-Backbone interact. energy: -0.243 local terms energy: -113.826534 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -25.849 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: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -362.153376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.153376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.415972 (E_RNA) where: Base-Base interactions energy: -248.857 where: short stacking energy: -102.286 Base-Backbone interact. energy: -0.528 local terms energy: -113.031260 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -29.435 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: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -356.291812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.291812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.379544 (E_RNA) where: Base-Base interactions energy: -241.758 where: short stacking energy: -103.215 Base-Backbone interact. energy: 1.379 local terms energy: -116.001171 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.088 (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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -350.381572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.381572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.794497 (E_RNA) where: Base-Base interactions energy: -246.976 where: short stacking energy: -98.057 Base-Backbone interact. energy: -1.584 local terms energy: -102.234393 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -27.033 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -332.947271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.947271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.100221 (E_RNA) where: Base-Base interactions energy: -223.699 where: short stacking energy: -90.456 Base-Backbone interact. energy: -0.784 local terms energy: -108.616783 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -462.622122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.622122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.967796 (E_RNA) where: Base-Base interactions energy: -318.084 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.608 local terms energy: -144.276318 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -38.672 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: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -461.787133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.787133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.864805 (E_RNA) where: Base-Base interactions energy: -325.792 where: short stacking energy: -135.093 Base-Backbone interact. energy: -0.664 local terms energy: -135.409426 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -38.447 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -446.404837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.404837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.679959 (E_RNA) where: Base-Base interactions energy: -312.490 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.880 local terms energy: -134.310490 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -441.806547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.806547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.773065 (E_RNA) where: Base-Base interactions energy: -309.970 where: short stacking energy: -114.190 Base-Backbone interact. energy: -0.978 local terms energy: -131.824737 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -30.719 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -383.342997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.342997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.767221 (E_RNA) where: Base-Base interactions energy: -251.892 where: short stacking energy: -114.959 Base-Backbone interact. energy: 1.048 local terms energy: -132.923578 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -30.180 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: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -372.602210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.602210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.739399 (E_RNA) where: Base-Base interactions energy: -247.032 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.950 local terms energy: -124.757676 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -28.788 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: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -365.823461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.823461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.194934 (E_RNA) where: Base-Base interactions energy: -243.115 where: short stacking energy: -105.878 Base-Backbone interact. energy: 0.626 local terms energy: -123.706152 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -387.542376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.542376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.653099 (E_RNA) where: Base-Base interactions energy: -275.839 where: short stacking energy: -109.498 Base-Backbone interact. energy: -0.372 local terms energy: -111.442073 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -29.487 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: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -351.402041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.402041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.635335 (E_RNA) where: Base-Base interactions energy: -228.793 where: short stacking energy: -97.070 Base-Backbone interact. energy: -0.136 local terms energy: -122.706583 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -25.361 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -331.538379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.538379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.825051 (E_RNA) where: Base-Base interactions energy: -234.814 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.129 local terms energy: -96.882600 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -28.334 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -465.421958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.421958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.521534 (E_RNA) where: Base-Base interactions energy: -313.596 where: short stacking energy: -126.642 Base-Backbone interact. energy: -1.297 local terms energy: -150.628326 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.100 (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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -452.493656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.493656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.877630 (E_RNA) where: Base-Base interactions energy: -322.818 where: short stacking energy: -122.530 Base-Backbone interact. energy: -0.204 local terms energy: -130.855783 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -33.093 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -448.542519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.542519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.780240 (E_RNA) where: Base-Base interactions energy: -319.746 where: short stacking energy: -126.743 Base-Backbone interact. energy: -0.321 local terms energy: -128.713623 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -34.779 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: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -446.700680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.700680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.897085 (E_RNA) where: Base-Base interactions energy: -310.721 where: short stacking energy: -118.734 Base-Backbone interact. energy: -0.238 local terms energy: -135.937652 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -29.733 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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -377.473243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.473243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.543060 (E_RNA) where: Base-Base interactions energy: -249.802 where: short stacking energy: -118.819 Base-Backbone interact. energy: -0.177 local terms energy: -127.563720 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -34.367 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -359.637624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.637624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.764164 (E_RNA) where: Base-Base interactions energy: -237.649 where: short stacking energy: -108.874 Base-Backbone interact. energy: -1.533 local terms energy: -120.582487 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -25.370 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -364.238585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.238585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.844634 (E_RNA) where: Base-Base interactions energy: -244.084 where: short stacking energy: -110.785 Base-Backbone interact. energy: -0.654 local terms energy: -120.106572 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -22.749 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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -366.211477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.211477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.334086 (E_RNA) where: Base-Base interactions energy: -245.476 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.518 local terms energy: -120.340255 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -337.004226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.004226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.554655 (E_RNA) where: Base-Base interactions energy: -229.593 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.312 local terms energy: -107.649447 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -21.739 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -338.803925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.803925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.977985 (E_RNA) where: Base-Base interactions energy: -228.303 where: short stacking energy: -97.929 Base-Backbone interact. energy: -0.437 local terms energy: -110.237582 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -26.933 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -452.984457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.984457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.166047 (E_RNA) where: Base-Base interactions energy: -322.737 where: short stacking energy: -124.983 Base-Backbone interact. energy: 2.053 local terms energy: -133.481690 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -459.735266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.735266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.017051 (E_RNA) where: Base-Base interactions energy: -314.252 where: short stacking energy: -131.333 Base-Backbone interact. energy: 1.550 local terms energy: -147.315130 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -38.476 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -452.504264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.504264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.861950 (E_RNA) where: Base-Base interactions energy: -317.056 where: short stacking energy: -130.256 Base-Backbone interact. energy: 0.122 local terms energy: -135.928197 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -33.080 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -438.897965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.897965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.172225 (E_RNA) where: Base-Base interactions energy: -309.107 where: short stacking energy: -117.335 Base-Backbone interact. energy: -0.395 local terms energy: -129.670389 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -33.584 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -379.863137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.863137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.915224 (E_RNA) where: Base-Base interactions energy: -252.586 where: short stacking energy: -113.338 Base-Backbone interact. energy: -0.338 local terms energy: -126.991789 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -360.602116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.602116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.722539 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -97.108 Base-Backbone interact. energy: -0.124 local terms energy: -117.390684 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -28.162 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: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -353.159900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.159900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.631125 (E_RNA) where: Base-Base interactions energy: -236.258 where: short stacking energy: -95.989 Base-Backbone interact. energy: -0.821 local terms energy: -116.551714 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -29.988 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: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -358.035846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.035846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.123398 (E_RNA) where: Base-Base interactions energy: -237.636 where: short stacking energy: -105.244 Base-Backbone interact. energy: -0.150 local terms energy: -120.337138 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.088 (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: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -337.173389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.173389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.434831 (E_RNA) where: Base-Base interactions energy: -223.841 where: short stacking energy: -92.976 Base-Backbone interact. energy: -0.029 local terms energy: -113.564535 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -26.369 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -337.173853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.173853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.618759 (E_RNA) where: Base-Base interactions energy: -225.192 where: short stacking energy: -95.010 Base-Backbone interact. energy: -0.407 local terms energy: -112.020161 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -458.784506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.784506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.564835 (E_RNA) where: Base-Base interactions energy: -328.115 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.391 local terms energy: -132.058676 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -454.395839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.395839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.685460 (E_RNA) where: Base-Base interactions energy: -317.252 where: short stacking energy: -131.265 Base-Backbone interact. energy: 1.269 local terms energy: -138.701945 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -32.634 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: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -444.370531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.370531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.648073 (E_RNA) where: Base-Base interactions energy: -320.079 where: short stacking energy: -123.766 Base-Backbone interact. energy: -0.684 local terms energy: -123.884418 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -36.840 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -432.494080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.494080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.587589 (E_RNA) where: Base-Base interactions energy: -315.319 where: short stacking energy: -117.384 Base-Backbone interact. energy: -0.378 local terms energy: -116.890666 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -29.748 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -387.082429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.082429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.493957 (E_RNA) where: Base-Base interactions energy: -265.981 where: short stacking energy: -112.778 Base-Backbone interact. energy: 1.854 local terms energy: -123.367343 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -24.170 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: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -372.415849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.415849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.554762 (E_RNA) where: Base-Base interactions energy: -250.133 where: short stacking energy: -98.709 Base-Backbone interact. energy: -1.292 local terms energy: -121.129784 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -26.618 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: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -368.940200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.940200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.995998 (E_RNA) where: Base-Base interactions energy: -247.705 where: short stacking energy: -105.982 Base-Backbone interact. energy: -0.200 local terms energy: -121.090738 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -30.147 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -345.808805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.808805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.867139 (E_RNA) where: Base-Base interactions energy: -232.421 where: short stacking energy: -93.757 Base-Backbone interact. energy: -0.066 local terms energy: -113.379735 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -355.675325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.675325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.736229 (E_RNA) where: Base-Base interactions energy: -248.502 where: short stacking energy: -100.842 Base-Backbone interact. energy: -0.160 local terms energy: -107.074793 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.061 (S_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: 341 Temperature: 1.350000 Total energy: -334.643786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.643786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.842996 (E_RNA) where: Base-Base interactions energy: -232.690 where: short stacking energy: -102.316 Base-Backbone interact. energy: 0.576 local terms energy: -102.729115 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -28.946 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -467.370217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.370217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.976444 (E_RNA) where: Base-Base interactions energy: -332.177 where: short stacking energy: -130.544 Base-Backbone interact. energy: -0.450 local terms energy: -135.350082 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -33.801 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: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -469.695152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.695152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.151851 (E_RNA) where: Base-Base interactions energy: -328.537 where: short stacking energy: -134.102 Base-Backbone interact. energy: 0.407 local terms energy: -142.022647 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -32.690 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: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -453.103776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.103776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.442006 (E_RNA) where: Base-Base interactions energy: -314.318 where: short stacking energy: -122.815 Base-Backbone interact. energy: -0.866 local terms energy: -138.257591 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -35.110 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -417.899139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.899139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.206351 (E_RNA) where: Base-Base interactions energy: -297.096 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.434 local terms energy: -120.676245 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -25.485 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: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -373.903124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.903124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.949238 (E_RNA) where: Base-Base interactions energy: -249.554 where: short stacking energy: -106.517 Base-Backbone interact. energy: -0.181 local terms energy: -124.214332 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -362.953005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.953005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.248661 (E_RNA) where: Base-Base interactions energy: -249.231 where: short stacking energy: -116.629 Base-Backbone interact. energy: 2.389 local terms energy: -116.406428 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -25.956 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -355.843962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.843962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.049013 (E_RNA) where: Base-Base interactions energy: -254.488 where: short stacking energy: -109.524 Base-Backbone interact. energy: 1.206 local terms energy: -102.766621 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -355.206824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.206824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.546045 (E_RNA) where: Base-Base interactions energy: -240.150 where: short stacking energy: -99.972 Base-Backbone interact. energy: -0.389 local terms energy: -115.006414 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -21.788 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -362.920115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.920115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.232762 (E_RNA) where: Base-Base interactions energy: -242.792 where: short stacking energy: -103.496 Base-Backbone interact. energy: -0.316 local terms energy: -120.124389 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -32.645 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -333.871957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.871957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.380071 (E_RNA) where: Base-Base interactions energy: -224.683 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.471 local terms energy: -109.225680 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -26.364 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: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -460.224095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.224095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.781977 (E_RNA) where: Base-Base interactions energy: -318.574 where: short stacking energy: -123.528 Base-Backbone interact. energy: -2.167 local terms energy: -141.040783 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -37.919 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -455.357047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.357047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.579149 (E_RNA) where: Base-Base interactions energy: -309.991 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.658 local terms energy: -144.930636 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -38.344 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -449.773616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.773616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.087418 (E_RNA) where: Base-Base interactions energy: -313.005 where: short stacking energy: -122.600 Base-Backbone interact. energy: -0.457 local terms energy: -136.626201 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -32.799 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -423.158000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.158000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.364887 (E_RNA) where: Base-Base interactions energy: -292.188 where: short stacking energy: -117.392 Base-Backbone interact. energy: -1.542 local terms energy: -129.635162 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -382.677133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.677133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.799872 (E_RNA) where: Base-Base interactions energy: -265.096 where: short stacking energy: -108.087 Base-Backbone interact. energy: -0.305 local terms energy: -117.398432 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -373.092306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.092306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.137326 (E_RNA) where: Base-Base interactions energy: -247.425 where: short stacking energy: -105.758 Base-Backbone interact. energy: 0.758 local terms energy: -126.470042 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.045 (S_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: 343 Temperature: 1.200000 Total energy: -358.117205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.117205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.303414 (E_RNA) where: Base-Base interactions energy: -245.005 where: short stacking energy: -106.199 Base-Backbone interact. energy: -0.077 local terms energy: -113.220598 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -25.017 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -356.231457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.231457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.525109 (E_RNA) where: Base-Base interactions energy: -244.061 where: short stacking energy: -104.891 Base-Backbone interact. energy: 0.148 local terms energy: -112.612176 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -26.253 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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -350.238936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.238936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.601562 (E_RNA) where: Base-Base interactions energy: -223.329 where: short stacking energy: -98.790 Base-Backbone interact. energy: -0.116 local terms energy: -127.156861 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -28.799 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -334.878649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.878649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.122216 (E_RNA) where: Base-Base interactions energy: -229.177 where: short stacking energy: -97.367 Base-Backbone interact. energy: -0.295 local terms energy: -105.650885 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -26.372 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -451.576298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.576298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.926992 (E_RNA) where: Base-Base interactions energy: -331.384 where: short stacking energy: -132.213 Base-Backbone interact. energy: 1.691 local terms energy: -124.233679 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -30.610 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: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -458.275510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.275510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.346730 (E_RNA) where: Base-Base interactions energy: -319.598 where: short stacking energy: -120.366 Base-Backbone interact. energy: -0.178 local terms energy: -138.569953 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -449.567706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.567706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.429369 (E_RNA) where: Base-Base interactions energy: -317.826 where: short stacking energy: -129.009 Base-Backbone interact. energy: -0.367 local terms energy: -133.236628 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -421.043829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.043829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.069848 (E_RNA) where: Base-Base interactions energy: -299.743 where: short stacking energy: -109.996 Base-Backbone interact. energy: -0.255 local terms energy: -121.072308 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -376.214447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.214447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.276734 (E_RNA) where: Base-Base interactions energy: -249.984 where: short stacking energy: -97.978 Base-Backbone interact. energy: 0.117 local terms energy: -126.410106 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -25.371 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: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -371.552691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.552691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.797772 (E_RNA) where: Base-Base interactions energy: -249.504 where: short stacking energy: -112.329 Base-Backbone interact. energy: 0.827 local terms energy: -123.120706 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -30.536 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -354.797097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.797097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.446425 (E_RNA) where: Base-Base interactions energy: -245.125 where: short stacking energy: -103.270 Base-Backbone interact. energy: 2.873 local terms energy: -113.193754 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -26.696 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -365.918786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.918786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.302419 (E_RNA) where: Base-Base interactions energy: -262.551 where: short stacking energy: -104.046 Base-Backbone interact. energy: -0.520 local terms energy: -103.230835 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -26.585 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: 344 Temperature: 1.300000 Total energy: -337.544539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.544539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.679826 (E_RNA) where: Base-Base interactions energy: -241.503 where: short stacking energy: -86.521 Base-Backbone interact. energy: -0.231 local terms energy: -95.946025 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -26.799 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -336.707657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.707657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.867789 (E_RNA) where: Base-Base interactions energy: -232.019 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.638 local terms energy: -104.210783 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -24.283 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: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -458.586191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.586191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.254811 (E_RNA) where: Base-Base interactions energy: -320.410 where: short stacking energy: -125.148 Base-Backbone interact. energy: -1.076 local terms energy: -138.768447 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -31.822 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -450.738877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.738877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.860909 (E_RNA) where: Base-Base interactions energy: -315.283 where: short stacking energy: -126.326 Base-Backbone interact. energy: -0.659 local terms energy: -134.918610 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -34.847 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: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -444.864898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.864898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.002153 (E_RNA) where: Base-Base interactions energy: -314.794 where: short stacking energy: -123.449 Base-Backbone interact. energy: -1.301 local terms energy: -128.906476 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -32.875 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: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -420.278036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.278036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.486695 (E_RNA) where: Base-Base interactions energy: -283.961 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.983 local terms energy: -135.541924 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -391.754860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.754860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.835223 (E_RNA) where: Base-Base interactions energy: -268.729 where: short stacking energy: -106.314 Base-Backbone interact. energy: -1.462 local terms energy: -121.644615 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -362.860024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.860024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.986002 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -104.760 Base-Backbone interact. energy: 2.277 local terms energy: -117.809792 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -26.943 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -365.393218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.393218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.745858 (E_RNA) where: Base-Base interactions energy: -244.342 where: short stacking energy: -105.050 Base-Backbone interact. energy: -0.120 local terms energy: -121.283619 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -30.761 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: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -349.554347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.554347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.634902 (E_RNA) where: Base-Base interactions energy: -230.297 where: short stacking energy: -101.543 Base-Backbone interact. energy: -0.708 local terms energy: -118.630732 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -337.021544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.021544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.034493 (E_RNA) where: Base-Base interactions energy: -236.365 where: short stacking energy: -92.367 Base-Backbone interact. energy: 2.905 local terms energy: -104.574115 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -18.429 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -328.721184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.721184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.078943 (E_RNA) where: Base-Base interactions energy: -229.092 where: short stacking energy: -93.541 Base-Backbone interact. energy: -0.342 local terms energy: -99.644103 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -23.040 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -468.831598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.831598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.271286 (E_RNA) where: Base-Base interactions energy: -333.587 where: short stacking energy: -132.847 Base-Backbone interact. energy: -1.012 local terms energy: -135.673211 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -460.759877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.759877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.959006 (E_RNA) where: Base-Base interactions energy: -320.856 where: short stacking energy: -125.515 Base-Backbone interact. energy: -1.216 local terms energy: -138.887119 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -438.505711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.505711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.338182 (E_RNA) where: Base-Base interactions energy: -316.663 where: short stacking energy: -124.477 Base-Backbone interact. energy: 0.012 local terms energy: -123.687920 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 1.832 (S_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: 346 Temperature: 1.050000 Total energy: -445.529003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.529003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.408101 (E_RNA) where: Base-Base interactions energy: -317.531 where: short stacking energy: -129.134 Base-Backbone interact. energy: -0.149 local terms energy: -129.727306 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -34.148 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: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -366.940415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.940415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.179025 (E_RNA) where: Base-Base interactions energy: -243.409 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.735 local terms energy: -123.035648 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -28.122 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: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -377.092032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.092032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.152927 (E_RNA) where: Base-Base interactions energy: -257.577 where: short stacking energy: -113.875 Base-Backbone interact. energy: -0.407 local terms energy: -119.168204 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -361.496272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.496272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.788876 (E_RNA) where: Base-Base interactions energy: -243.068 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.162 local terms energy: -118.558625 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -20.208 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -365.915755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.915755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.044705 (E_RNA) where: Base-Base interactions energy: -248.337 where: short stacking energy: -106.993 Base-Backbone interact. energy: 0.496 local terms energy: -118.203295 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -352.636392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.636392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.152199 (E_RNA) where: Base-Base interactions energy: -231.015 where: short stacking energy: -104.723 Base-Backbone interact. energy: -0.718 local terms energy: -121.419699 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -32.635 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -328.372403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.372403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.805586 (E_RNA) where: Base-Base interactions energy: -226.353 where: short stacking energy: -89.891 Base-Backbone interact. energy: -0.654 local terms energy: -101.798309 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -17.980 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -464.047296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.047296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.095244 (E_RNA) where: Base-Base interactions energy: -324.165 where: short stacking energy: -126.293 Base-Backbone interact. energy: -1.499 local terms energy: -139.431000 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -33.691 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: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -451.381473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.381473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.622226 (E_RNA) where: Base-Base interactions energy: -314.511 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.868 local terms energy: -136.243513 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -35.295 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -446.083587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.083587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.370333 (E_RNA) where: Base-Base interactions energy: -313.548 where: short stacking energy: -118.570 Base-Backbone interact. energy: -1.391 local terms energy: -133.431137 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -450.542433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.542433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.778887 (E_RNA) where: Base-Base interactions energy: -318.576 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.991 local terms energy: -132.212595 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -386.488288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.488288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.712611 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.313 local terms energy: -121.370475 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -33.654 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: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -352.506171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.506171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.810677 (E_RNA) where: Base-Base interactions energy: -234.308 where: short stacking energy: -100.756 Base-Backbone interact. energy: 1.368 local terms energy: -119.870877 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -34.856 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: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -363.816094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.816094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.122010 (E_RNA) where: Base-Base interactions energy: -256.252 where: short stacking energy: -117.070 Base-Backbone interact. energy: 1.200 local terms energy: -109.069777 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -29.969 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -349.521890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.521890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.009798 (E_RNA) where: Base-Base interactions energy: -240.968 where: short stacking energy: -103.981 Base-Backbone interact. energy: -0.902 local terms energy: -108.139327 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -30.146 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: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -359.809438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.809438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.975466 (E_RNA) where: Base-Base interactions energy: -238.785 where: short stacking energy: -97.828 Base-Backbone interact. energy: -0.484 local terms energy: -120.706720 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -27.892 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: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -318.609716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.609716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.858457 (E_RNA) where: Base-Base interactions energy: -223.325 where: short stacking energy: -82.463 Base-Backbone interact. energy: -0.291 local terms energy: -95.241912 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: 0.421 tors. eta vs tors. theta energy: -22.371 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -464.408407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.408407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.707007 (E_RNA) where: Base-Base interactions energy: -327.169 where: short stacking energy: -124.081 Base-Backbone interact. energy: -0.472 local terms energy: -137.065521 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -35.219 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -455.167026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.167026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.817152 (E_RNA) where: Base-Base interactions energy: -319.235 where: short stacking energy: -126.867 Base-Backbone interact. energy: -1.196 local terms energy: -136.385269 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -33.970 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: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -452.892449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.892449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.199638 (E_RNA) where: Base-Base interactions energy: -324.785 where: short stacking energy: -128.053 Base-Backbone interact. energy: -1.557 local terms energy: -127.858140 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -426.039622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.039622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.100506 (E_RNA) where: Base-Base interactions energy: -299.528 where: short stacking energy: -115.586 Base-Backbone interact. energy: -0.865 local terms energy: -125.706961 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -384.043211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.043211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.199652 (E_RNA) where: Base-Base interactions energy: -268.474 where: short stacking energy: -110.171 Base-Backbone interact. energy: -0.540 local terms energy: -115.186016 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -32.169 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: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -355.274233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.274233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.373174 (E_RNA) where: Base-Base interactions energy: -235.721 where: short stacking energy: -100.440 Base-Backbone interact. energy: 3.057 local terms energy: -122.709614 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.099 (S_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: 348 Temperature: 1.200000 Total energy: -361.227739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.227739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.900590 (E_RNA) where: Base-Base interactions energy: -241.809 where: short stacking energy: -108.601 Base-Backbone interact. energy: 0.522 local terms energy: -120.613711 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -27.604 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -356.736543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.736543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.010581 (E_RNA) where: Base-Base interactions energy: -241.688 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.101 local terms energy: -115.221273 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -27.746 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: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -348.599503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.599503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.856380 (E_RNA) where: Base-Base interactions energy: -243.418 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.466 local terms energy: -104.972660 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -23.757 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -339.543899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.543899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.410946 (E_RNA) where: Base-Base interactions energy: -232.466 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.198 local terms energy: -107.746727 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -21.033 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -462.540129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.540129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.628859 (E_RNA) where: Base-Base interactions energy: -323.389 where: short stacking energy: -133.657 Base-Backbone interact. energy: -0.901 local terms energy: -138.339342 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -463.794662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.794662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.842003 (E_RNA) where: Base-Base interactions energy: -334.120 where: short stacking energy: -132.111 Base-Backbone interact. energy: 0.295 local terms energy: -131.016142 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -459.040164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.918595 (E_RNA) where: Base-Base interactions energy: -328.382 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.058 local terms energy: -131.478305 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -434.891476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.891476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.944121 (E_RNA) where: Base-Base interactions energy: -309.587 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.668 local terms energy: -124.689850 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -392.514507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.514507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.677320 (E_RNA) where: Base-Base interactions energy: -268.142 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.162 local terms energy: -124.373191 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -361.950797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.950797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.007979 (E_RNA) where: Base-Base interactions energy: -244.975 where: short stacking energy: -105.058 Base-Backbone interact. energy: -0.705 local terms energy: -116.327728 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -28.290 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -357.420737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.420737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.742183 (E_RNA) where: Base-Base interactions energy: -240.849 where: short stacking energy: -98.511 Base-Backbone interact. energy: 3.338 local terms energy: -120.230600 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -23.744 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: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -372.456955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.456955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.606876 (E_RNA) where: Base-Base interactions energy: -258.613 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.074 local terms energy: -113.919928 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -32.677 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -352.799974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.799974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.864480 (E_RNA) where: Base-Base interactions energy: -233.856 where: short stacking energy: -93.767 Base-Backbone interact. energy: -1.151 local terms energy: -117.857600 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -339.115847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.115847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.242541 (E_RNA) where: Base-Base interactions energy: -227.000 where: short stacking energy: -88.964 Base-Backbone interact. energy: 2.076 local terms energy: -114.318087 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -24.700 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -455.749988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.749988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.221083 (E_RNA) where: Base-Base interactions energy: -327.890 where: short stacking energy: -126.447 Base-Backbone interact. energy: -1.013 local terms energy: -128.318019 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -30.161 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -464.862659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.862659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.937274 (E_RNA) where: Base-Base interactions energy: -320.737 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.193 local terms energy: -144.006809 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -38.099 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -449.126800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.126800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.011791 (E_RNA) where: Base-Base interactions energy: -315.971 where: short stacking energy: -124.962 Base-Backbone interact. energy: -0.249 local terms energy: -133.791999 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -31.741 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: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -437.754464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.754464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.372822 (E_RNA) where: Base-Base interactions energy: -312.713 where: short stacking energy: -119.482 Base-Backbone interact. energy: 1.077 local terms energy: -126.737245 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -375.804961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.804961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073594 (E_RNA) where: Base-Base interactions energy: -252.710 where: short stacking energy: -114.070 Base-Backbone interact. energy: -0.385 local terms energy: -122.978770 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -33.348 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -371.611726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.611726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.784144 (E_RNA) where: Base-Base interactions energy: -245.660 where: short stacking energy: -97.062 Base-Backbone interact. energy: -1.111 local terms energy: -125.012748 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -29.404 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -358.942266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.942266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.976413 (E_RNA) where: Base-Base interactions energy: -243.722 where: short stacking energy: -104.929 Base-Backbone interact. energy: -0.377 local terms energy: -114.877930 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -354.250567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.250567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.417372 (E_RNA) where: Base-Base interactions energy: -246.788 where: short stacking energy: -96.223 Base-Backbone interact. energy: -0.710 local terms energy: -106.919583 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -26.542 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -350.855615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.855615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.472353 (E_RNA) where: Base-Base interactions energy: -239.892 where: short stacking energy: -104.829 Base-Backbone interact. energy: 0.363 local terms energy: -111.943469 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -30.539 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: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -339.452467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.452467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.881698 (E_RNA) where: Base-Base interactions energy: -229.294 where: short stacking energy: -96.403 Base-Backbone interact. energy: -1.500 local terms energy: -109.088353 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -26.171 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -457.090744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.090744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.089239 (E_RNA) where: Base-Base interactions energy: -323.195 where: short stacking energy: -121.579 Base-Backbone interact. energy: 0.278 local terms energy: -136.172618 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -455.558725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.558725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.026194 (E_RNA) where: Base-Base interactions energy: -327.207 where: short stacking energy: -125.426 Base-Backbone interact. energy: -1.770 local terms energy: -128.049511 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -33.506 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: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -455.768641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.768641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.879026 (E_RNA) where: Base-Base interactions energy: -307.989 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.919 local terms energy: -146.971082 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -41.232 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -431.791295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.791295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.117781 (E_RNA) where: Base-Base interactions energy: -305.961 where: short stacking energy: -116.596 Base-Backbone interact. energy: -0.161 local terms energy: -125.996560 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -31.283 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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -360.113336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.113336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.239305 (E_RNA) where: Base-Base interactions energy: -235.261 where: short stacking energy: -90.408 Base-Backbone interact. energy: -0.901 local terms energy: -124.076792 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -23.845 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: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -370.022186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.022186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.147191 (E_RNA) where: Base-Base interactions energy: -251.276 where: short stacking energy: -106.636 Base-Backbone interact. energy: -1.875 local terms energy: -116.996399 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -26.120 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -320.330967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.330967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.605745 (E_RNA) where: Base-Base interactions energy: -207.480 where: short stacking energy: -98.514 Base-Backbone interact. energy: -0.138 local terms energy: -113.988010 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -353.415207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.415207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.965331 (E_RNA) where: Base-Base interactions energy: -235.567 where: short stacking energy: -110.787 Base-Backbone interact. energy: 0.216 local terms energy: -118.614114 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -28.951 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -317.331703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.331703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.558213 (E_RNA) where: Base-Base interactions energy: -224.361 where: short stacking energy: -83.726 Base-Backbone interact. energy: 0.013 local terms energy: -93.209475 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -17.320 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: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -326.410019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.410019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.940608 (E_RNA) where: Base-Base interactions energy: -221.624 where: short stacking energy: -92.642 Base-Backbone interact. energy: -0.210 local terms energy: -105.105812 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -21.867 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -461.296744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.296744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.122064 (E_RNA) where: Base-Base interactions energy: -321.340 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.364 local terms energy: -140.418463 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -33.935 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -453.688380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.688380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.376505 (E_RNA) where: Base-Base interactions energy: -328.120 where: short stacking energy: -129.827 Base-Backbone interact. energy: -0.890 local terms energy: -126.366353 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -446.511391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.511391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.597402 (E_RNA) where: Base-Base interactions energy: -309.971 where: short stacking energy: -126.438 Base-Backbone interact. energy: -0.702 local terms energy: -135.924275 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -446.975309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.975309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.991687 (E_RNA) where: Base-Base interactions energy: -320.193 where: short stacking energy: -128.230 Base-Backbone interact. energy: -1.125 local terms energy: -125.672830 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -395.352885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.352885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438457 (E_RNA) where: Base-Base interactions energy: -268.250 where: short stacking energy: -121.654 Base-Backbone interact. energy: -0.128 local terms energy: -127.060418 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -372.272511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.272511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.433524 (E_RNA) where: Base-Base interactions energy: -264.592 where: short stacking energy: -111.747 Base-Backbone interact. energy: -1.771 local terms energy: -106.071429 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -26.366 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: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -356.982178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.982178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.282777 (E_RNA) where: Base-Base interactions energy: -235.561 where: short stacking energy: -101.219 Base-Backbone interact. energy: 0.783 local terms energy: -122.504313 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -26.767 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -363.099892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.099892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.410322 (E_RNA) where: Base-Base interactions energy: -245.905 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.763 local terms energy: -116.741926 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -31.182 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: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -341.076885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.076885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.153681 (E_RNA) where: Base-Base interactions energy: -227.340 where: short stacking energy: -94.656 Base-Backbone interact. energy: 0.793 local terms energy: -114.606836 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -17.971 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -333.364689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.364689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.829806 (E_RNA) where: Base-Base interactions energy: -239.253 where: short stacking energy: -102.228 Base-Backbone interact. energy: -0.087 local terms energy: -94.489872 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -20.013 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -460.917679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.917679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.744853 (E_RNA) where: Base-Base interactions energy: -324.031 where: short stacking energy: -126.598 Base-Backbone interact. energy: -0.411 local terms energy: -137.302997 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -32.081 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -445.224929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.224929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.725011 (E_RNA) where: Base-Base interactions energy: -311.501 where: short stacking energy: -131.591 Base-Backbone interact. energy: 0.577 local terms energy: -134.801821 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -442.756138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.756138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.334286 (E_RNA) where: Base-Base interactions energy: -317.246 where: short stacking energy: -118.441 Base-Backbone interact. energy: -1.452 local terms energy: -125.635533 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -446.457712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.457712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.494886 (E_RNA) where: Base-Base interactions energy: -318.462 where: short stacking energy: -125.955 Base-Backbone interact. energy: -0.903 local terms energy: -127.129389 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -399.316547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.316547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.912821 (E_RNA) where: Base-Base interactions energy: -275.140 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.055 local terms energy: -124.717512 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -32.115 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: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -370.240112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.240112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.305305 (E_RNA) where: Base-Base interactions energy: -250.721 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.448 local terms energy: -119.136191 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -369.898514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.898514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.268590 (E_RNA) where: Base-Base interactions energy: -256.868 where: short stacking energy: -111.134 Base-Backbone interact. energy: -0.419 local terms energy: -112.981807 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -30.613 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -345.276835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.276835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.434550 (E_RNA) where: Base-Base interactions energy: -235.388 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.613 local terms energy: -109.433802 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -17.759 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -346.444231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.444231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.561541 (E_RNA) where: Base-Base interactions energy: -230.197 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.185 local terms energy: -116.179292 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -343.764031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.764031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.032457 (E_RNA) where: Base-Base interactions energy: -232.211 where: short stacking energy: -103.364 Base-Backbone interact. energy: -0.021 local terms energy: -112.800322 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -25.294 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: 354 Temperature: 0.900000 Total energy: -458.477218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.477218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.553499 (E_RNA) where: Base-Base interactions energy: -324.121 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.172 local terms energy: -134.259686 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -34.367 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: 354 Temperature: 0.950000 Total energy: -443.995631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.995631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.038320 (E_RNA) where: Base-Base interactions energy: -295.472 where: short stacking energy: -132.673 Base-Backbone interact. energy: -1.158 local terms energy: -147.407976 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -440.386501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.386501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.621409 (E_RNA) where: Base-Base interactions energy: -317.349 where: short stacking energy: -114.257 Base-Backbone interact. energy: -0.269 local terms energy: -123.003879 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -33.658 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -440.524384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.524384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.535235 (E_RNA) where: Base-Base interactions energy: -319.691 where: short stacking energy: -118.324 Base-Backbone interact. energy: -1.252 local terms energy: -121.591985 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -394.487239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.487239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.553813 (E_RNA) where: Base-Base interactions energy: -264.456 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.133 local terms energy: -129.964745 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -367.471599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.471599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.636163 (E_RNA) where: Base-Base interactions energy: -251.109 where: short stacking energy: -102.213 Base-Backbone interact. energy: -1.484 local terms energy: -115.042382 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -29.711 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: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -365.013989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.013989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.157319 (E_RNA) where: Base-Base interactions energy: -244.110 where: short stacking energy: -101.395 Base-Backbone interact. energy: 0.790 local terms energy: -121.837372 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -27.936 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: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -347.842670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.842670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.910579 (E_RNA) where: Base-Base interactions energy: -241.206 where: short stacking energy: -100.792 Base-Backbone interact. energy: 0.495 local terms energy: -107.199529 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -333.042112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.042112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.043716 (E_RNA) where: Base-Base interactions energy: -221.647 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.691 local terms energy: -110.706673 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.002 (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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -300.550146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.550146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.637412 (E_RNA) where: Base-Base interactions energy: -194.414 where: short stacking energy: -81.886 Base-Backbone interact. energy: 0.241 local terms energy: -107.464489 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -17.794 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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -460.067657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.067657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.061566 (E_RNA) where: Base-Base interactions energy: -316.850 where: short stacking energy: -121.403 Base-Backbone interact. energy: -0.603 local terms energy: -143.608113 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -35.048 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -445.584283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.584283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.758171 (E_RNA) where: Base-Base interactions energy: -321.623 where: short stacking energy: -119.777 Base-Backbone interact. energy: -0.260 local terms energy: -123.875561 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -35.233 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: 355 Temperature: 1.000000 Total energy: -445.678898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.678898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.782233 (E_RNA) where: Base-Base interactions energy: -303.929 where: short stacking energy: -133.804 Base-Backbone interact. energy: -1.029 local terms energy: -140.823746 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -40.521 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: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -435.366643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.366643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.181005 (E_RNA) where: Base-Base interactions energy: -307.302 where: short stacking energy: -122.010 Base-Backbone interact. energy: 0.400 local terms energy: -129.279448 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -31.645 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: 355 Temperature: 1.100000 Total energy: -393.282292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.282292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.299561 (E_RNA) where: Base-Base interactions energy: -263.680 where: short stacking energy: -114.657 Base-Backbone interact. energy: -0.199 local terms energy: -129.419960 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -379.973653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.973653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.183034 (E_RNA) where: Base-Base interactions energy: -258.901 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.222 local terms energy: -121.059996 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -377.007115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.007115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.071152 (E_RNA) where: Base-Base interactions energy: -272.990 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.247 local terms energy: -103.834893 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -337.579628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.579628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.146394 (E_RNA) where: Base-Base interactions energy: -217.948 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.605 local terms energy: -119.594015 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -22.450 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -346.603903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.603903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.918096 (E_RNA) where: Base-Base interactions energy: -236.504 where: short stacking energy: -95.674 Base-Backbone interact. energy: -0.811 local terms energy: -109.602486 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -26.983 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -344.418100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.418100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.626739 (E_RNA) where: Base-Base interactions energy: -229.393 where: short stacking energy: -95.415 Base-Backbone interact. energy: -1.104 local terms energy: -114.129349 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -459.235918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.235918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.403604 (E_RNA) where: Base-Base interactions energy: -327.965 where: short stacking energy: -128.744 Base-Backbone interact. energy: -0.074 local terms energy: -131.364837 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -29.389 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -454.598900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.598900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.742864 (E_RNA) where: Base-Base interactions energy: -316.632 where: short stacking energy: -126.423 Base-Backbone interact. energy: 0.072 local terms energy: -138.182578 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -35.428 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -448.591500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.591500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.873277 (E_RNA) where: Base-Base interactions energy: -312.631 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.480 local terms energy: -135.762360 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -39.456 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: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -433.517833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.517833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.400081 (E_RNA) where: Base-Base interactions energy: -315.224 where: short stacking energy: -128.885 Base-Backbone interact. energy: 0.073 local terms energy: -120.249815 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -385.258662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.258662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.304123 (E_RNA) where: Base-Base interactions energy: -265.283 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.493 local terms energy: -119.528304 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -381.020441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.020441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.118394 (E_RNA) where: Base-Base interactions energy: -255.448 where: short stacking energy: -103.639 Base-Backbone interact. energy: -0.381 local terms energy: -125.288886 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -29.328 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -352.162551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.162551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.389319 (E_RNA) where: Base-Base interactions energy: -229.920 where: short stacking energy: -98.744 Base-Backbone interact. energy: 0.861 local terms energy: -123.330788 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -28.964 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -362.221403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.221403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.440163 (E_RNA) where: Base-Base interactions energy: -250.711 where: short stacking energy: -102.929 Base-Backbone interact. energy: 0.044 local terms energy: -111.772940 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -25.594 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -354.317439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.317439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.558166 (E_RNA) where: Base-Base interactions energy: -244.341 where: short stacking energy: -97.991 Base-Backbone interact. energy: -1.040 local terms energy: -109.177525 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -22.742 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: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -342.677977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.677977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.931789 (E_RNA) where: Base-Base interactions energy: -231.200 where: short stacking energy: -94.557 Base-Backbone interact. energy: -0.443 local terms energy: -111.288310 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -20.384 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -462.820899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.820899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.261415 (E_RNA) where: Base-Base interactions energy: -324.496 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.061 local terms energy: -138.703950 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -34.332 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: 357 Temperature: 0.950000 Total energy: -455.724057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.724057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.784711 (E_RNA) where: Base-Base interactions energy: -308.653 where: short stacking energy: -123.049 Base-Backbone interact. energy: -0.581 local terms energy: -146.550028 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -447.849822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.849822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.935339 (E_RNA) where: Base-Base interactions energy: -319.329 where: short stacking energy: -123.938 Base-Backbone interact. energy: -0.188 local terms energy: -128.418609 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -433.409102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.409102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.531095 (E_RNA) where: Base-Base interactions energy: -316.278 where: short stacking energy: -115.269 Base-Backbone interact. energy: -1.078 local terms energy: -116.175209 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -31.710 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -382.918011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.918011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.969568 (E_RNA) where: Base-Base interactions energy: -258.123 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.095 local terms energy: -124.751471 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -376.829696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.829696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.977771 (E_RNA) where: Base-Base interactions energy: -259.835 where: short stacking energy: -108.978 Base-Backbone interact. energy: 3.584 local terms energy: -120.726349 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -26.232 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: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -370.146663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.146663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.702564 (E_RNA) where: Base-Base interactions energy: -267.725 where: short stacking energy: -114.265 Base-Backbone interact. energy: -0.358 local terms energy: -105.619447 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -369.817290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.817290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.968166 (E_RNA) where: Base-Base interactions energy: -252.464 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.178 local terms energy: -117.326216 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -25.460 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -341.716307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.716307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.986546 (E_RNA) where: Base-Base interactions energy: -225.014 where: short stacking energy: -96.141 Base-Backbone interact. energy: -0.098 local terms energy: -116.874759 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -25.363 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -319.932241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.932241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.103365 (E_RNA) where: Base-Base interactions energy: -222.284 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.544 local terms energy: -99.275373 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -466.944259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.944259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.125783 (E_RNA) where: Base-Base interactions energy: -332.894 where: short stacking energy: -128.330 Base-Backbone interact. energy: -0.610 local terms energy: -133.621715 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -444.745045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.745045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.826377 (E_RNA) where: Base-Base interactions energy: -315.876 where: short stacking energy: -123.602 Base-Backbone interact. energy: -1.607 local terms energy: -127.343401 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -432.413831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.413831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.716440 (E_RNA) where: Base-Base interactions energy: -303.929 where: short stacking energy: -116.152 Base-Backbone interact. energy: -0.367 local terms energy: -128.420433 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -32.474 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: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -423.526492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.526492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.938600 (E_RNA) where: Base-Base interactions energy: -290.530 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.655 local terms energy: -132.753661 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -29.682 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -375.100362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.100362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.139987 (E_RNA) where: Base-Base interactions energy: -252.273 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.099 local terms energy: -122.767260 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -368.347132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.347132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.427748 (E_RNA) where: Base-Base interactions energy: -239.704 where: short stacking energy: -100.300 Base-Backbone interact. energy: -0.460 local terms energy: -128.263709 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -365.425576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.425576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.450643 (E_RNA) where: Base-Base interactions energy: -244.097 where: short stacking energy: -102.867 Base-Backbone interact. energy: 0.846 local terms energy: -122.199842 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.025 (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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -360.761604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.761604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.925546 (E_RNA) where: Base-Base interactions energy: -241.597 where: short stacking energy: -110.492 Base-Backbone interact. energy: 0.279 local terms energy: -119.607266 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -28.944 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: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -333.861027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.861027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.172645 (E_RNA) where: Base-Base interactions energy: -230.248 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.598 local terms energy: -103.326725 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -21.391 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -334.867125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.867125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.028182 (E_RNA) where: Base-Base interactions energy: -218.730 where: short stacking energy: -96.672 Base-Backbone interact. energy: 0.304 local terms energy: -116.601671 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -20.983 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: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -454.481622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.481622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.626474 (E_RNA) where: Base-Base interactions energy: -314.448 where: short stacking energy: -123.966 Base-Backbone interact. energy: -1.756 local terms energy: -138.422972 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -30.897 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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -454.869870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.869870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.120898 (E_RNA) where: Base-Base interactions energy: -316.852 where: short stacking energy: -117.864 Base-Backbone interact. energy: -1.445 local terms energy: -136.823414 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -32.269 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -448.697332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.697332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.731563 (E_RNA) where: Base-Base interactions energy: -311.407 where: short stacking energy: -129.980 Base-Backbone interact. energy: -0.873 local terms energy: -136.451195 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.034 (S_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: -429.425378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.425378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.482655 (E_RNA) where: Base-Base interactions energy: -305.222 where: short stacking energy: -122.298 Base-Backbone interact. energy: 2.039 local terms energy: -127.299481 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -30.073 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: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -380.855567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.855567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.901478 (E_RNA) where: Base-Base interactions energy: -263.692 where: short stacking energy: -111.174 Base-Backbone interact. energy: 2.541 local terms energy: -119.750304 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -365.365030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.365030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.576357 (E_RNA) where: Base-Base interactions energy: -249.296 where: short stacking energy: -104.273 Base-Backbone interact. energy: 0.077 local terms energy: -116.357134 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -24.650 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -372.113818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.113818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.273836 (E_RNA) where: Base-Base interactions energy: -249.098 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.618 local terms energy: -122.558532 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -26.593 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: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -351.282066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.282066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.714350 (E_RNA) where: Base-Base interactions energy: -244.068 where: short stacking energy: -92.719 Base-Backbone interact. energy: -0.545 local terms energy: -107.101259 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -17.627 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: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -345.255363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.255363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.308196 (E_RNA) where: Base-Base interactions energy: -232.611 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.289 local terms energy: -112.408483 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.053 (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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -331.287631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.287631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.332938 (E_RNA) where: Base-Base interactions energy: -209.995 where: short stacking energy: -89.405 Base-Backbone interact. energy: -0.055 local terms energy: -122.282550 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -464.707006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.707006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.928982 (E_RNA) where: Base-Base interactions energy: -321.959 where: short stacking energy: -122.539 Base-Backbone interact. energy: -1.432 local terms energy: -141.537589 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -450.556189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.556189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.663983 (E_RNA) where: Base-Base interactions energy: -307.823 where: short stacking energy: -120.963 Base-Backbone interact. energy: -0.192 local terms energy: -142.648371 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -34.386 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -437.468307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.468307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.342026 (E_RNA) where: Base-Base interactions energy: -311.587 where: short stacking energy: -124.700 Base-Backbone interact. energy: 2.289 local terms energy: -130.044856 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -417.895770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.895770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.019455 (E_RNA) where: Base-Base interactions energy: -283.234 where: short stacking energy: -117.323 Base-Backbone interact. energy: -0.826 local terms energy: -133.959980 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -33.760 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -370.141817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.141817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.551135 (E_RNA) where: Base-Base interactions energy: -255.228 where: short stacking energy: -108.626 Base-Backbone interact. energy: -0.258 local terms energy: -115.065769 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -25.728 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: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -361.561668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.561668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.761310 (E_RNA) where: Base-Base interactions energy: -233.333 where: short stacking energy: -95.490 Base-Backbone interact. energy: 3.319 local terms energy: -131.747523 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -23.161 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: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -369.987758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.987758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.137200 (E_RNA) where: Base-Base interactions energy: -251.548 where: short stacking energy: -114.181 Base-Backbone interact. energy: -0.872 local terms energy: -117.716508 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.149 (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: 360 Temperature: 1.250000 Total energy: -359.065115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.065115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.369632 (E_RNA) where: Base-Base interactions energy: -242.604 where: short stacking energy: -97.497 Base-Backbone interact. energy: -1.144 local terms energy: -115.621850 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -25.912 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -352.344370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.344370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.428488 (E_RNA) where: Base-Base interactions energy: -240.923 where: short stacking energy: -101.370 Base-Backbone interact. energy: -0.179 local terms energy: -111.326651 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.084 (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: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -350.224085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.224085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.572486 (E_RNA) where: Base-Base interactions energy: -234.243 where: short stacking energy: -99.934 Base-Backbone interact. energy: -0.075 local terms energy: -116.254675 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -23.497 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -460.494381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.494381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.629163 (E_RNA) where: Base-Base interactions energy: -326.481 where: short stacking energy: -122.347 Base-Backbone interact. energy: -0.304 local terms energy: -135.844057 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -31.899 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: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -467.407732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.407732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.013509 (E_RNA) where: Base-Base interactions energy: -325.688 where: short stacking energy: -124.255 Base-Backbone interact. energy: -1.600 local terms energy: -141.725817 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -435.238942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.238942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.309136 (E_RNA) where: Base-Base interactions energy: -311.181 where: short stacking energy: -117.698 Base-Backbone interact. energy: -0.373 local terms energy: -125.754873 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -402.956122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.956122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.515245 (E_RNA) where: Base-Base interactions energy: -276.813 where: short stacking energy: -119.379 Base-Backbone interact. energy: -0.694 local terms energy: -126.008306 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -388.547467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.547467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.856071 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.161 local terms energy: -135.379175 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -26.555 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: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -390.391227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.391227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.685702 (E_RNA) where: Base-Base interactions energy: -265.617 where: short stacking energy: -109.455 Base-Backbone interact. energy: -0.722 local terms energy: -124.346727 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -27.676 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: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -346.079148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.079148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.396467 (E_RNA) where: Base-Base interactions energy: -236.499 where: short stacking energy: -103.444 Base-Backbone interact. energy: -0.854 local terms energy: -109.042972 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -26.530 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: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -357.693393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.693393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.083199 (E_RNA) where: Base-Base interactions energy: -231.855 where: short stacking energy: -106.002 Base-Backbone interact. energy: -0.242 local terms energy: -125.986035 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -31.943 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -323.837812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.837812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.059108 (E_RNA) where: Base-Base interactions energy: -231.149 where: short stacking energy: -83.081 Base-Backbone interact. energy: 1.148 local terms energy: -94.058071 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -22.974 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: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -321.368635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.368635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.593298 (E_RNA) where: Base-Base interactions energy: -230.485 where: short stacking energy: -86.031 Base-Backbone interact. energy: -0.453 local terms energy: -90.654943 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -18.039 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -461.160636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.160636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.275515 (E_RNA) where: Base-Base interactions energy: -320.703 where: short stacking energy: -124.445 Base-Backbone interact. energy: -0.208 local terms energy: -140.364749 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -450.991639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.991639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.252167 (E_RNA) where: Base-Base interactions energy: -318.690 where: short stacking energy: -119.655 Base-Backbone interact. energy: -2.299 local terms energy: -131.263837 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -30.040 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -412.521984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.521984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.962929 (E_RNA) where: Base-Base interactions energy: -280.730 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.206 local terms energy: -132.026636 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -427.092580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.092580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.011104 (E_RNA) where: Base-Base interactions energy: -315.238 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.657 local terms energy: -113.115591 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -365.785765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.785765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.334655 (E_RNA) where: Base-Base interactions energy: -239.105 where: short stacking energy: -98.277 Base-Backbone interact. energy: -0.207 local terms energy: -127.022213 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -28.835 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -386.333516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.333516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.801093 (E_RNA) where: Base-Base interactions energy: -257.570 where: short stacking energy: -113.681 Base-Backbone interact. energy: -0.594 local terms energy: -128.636649 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -362.383242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.383242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.640471 (E_RNA) where: Base-Base interactions energy: -258.043 where: short stacking energy: -110.063 Base-Backbone interact. energy: -0.371 local terms energy: -104.226193 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -29.597 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: 362 Temperature: 1.250000 Total energy: -354.533890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.533890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.661049 (E_RNA) where: Base-Base interactions energy: -239.461 where: short stacking energy: -97.978 Base-Backbone interact. energy: 0.798 local terms energy: -115.998155 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -24.244 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: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -309.513580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.513580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.405294 (E_RNA) where: Base-Base interactions energy: -209.253 where: short stacking energy: -90.397 Base-Backbone interact. energy: -1.096 local terms energy: -101.056245 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -21.171 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: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -316.045669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.045669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.656851 (E_RNA) where: Base-Base interactions energy: -206.728 where: short stacking energy: -83.365 Base-Backbone interact. energy: 0.184 local terms energy: -110.112992 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -22.269 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -464.425970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.425970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.620191 (E_RNA) where: Base-Base interactions energy: -319.952 where: short stacking energy: -119.246 Base-Backbone interact. energy: 0.848 local terms energy: -145.515550 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -35.853 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -454.101220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.101220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.989058 (E_RNA) where: Base-Base interactions energy: -326.348 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.475 local terms energy: -128.165617 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -33.905 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -424.014083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.014083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.364629 (E_RNA) where: Base-Base interactions energy: -273.848 where: short stacking energy: -117.087 Base-Backbone interact. energy: -0.416 local terms energy: -150.099929 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -37.751 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: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -440.655731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.655731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.786915 (E_RNA) where: Base-Base interactions energy: -313.174 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.309 local terms energy: -129.304196 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -374.934527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.934527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.444369 (E_RNA) where: Base-Base interactions energy: -250.283 where: short stacking energy: -104.400 Base-Backbone interact. energy: -0.319 local terms energy: -124.842156 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -31.247 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: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -367.892483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.892483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.004850 (E_RNA) where: Base-Base interactions energy: -244.910 where: short stacking energy: -111.617 Base-Backbone interact. energy: -0.017 local terms energy: -123.077187 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -26.961 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: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -368.525134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.525134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.994284 (E_RNA) where: Base-Base interactions energy: -254.813 where: short stacking energy: -102.880 Base-Backbone interact. energy: -0.599 local terms energy: -113.581990 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -25.331 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: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -337.137147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.137147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.348384 (E_RNA) where: Base-Base interactions energy: -233.080 where: short stacking energy: -98.105 Base-Backbone interact. energy: 0.122 local terms energy: -104.390707 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -20.493 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: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -340.181260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.324010 (E_RNA) where: Base-Base interactions energy: -231.355 where: short stacking energy: -98.822 Base-Backbone interact. energy: 0.298 local terms energy: -109.267336 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -22.579 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: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -329.218443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.218443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.466740 (E_RNA) where: Base-Base interactions energy: -239.629 where: short stacking energy: -97.316 Base-Backbone interact. energy: -0.160 local terms energy: -89.678106 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -18.203 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -464.728917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.728917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.803836 (E_RNA) where: Base-Base interactions energy: -326.807 where: short stacking energy: -130.773 Base-Backbone interact. energy: -0.288 local terms energy: -137.708556 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -34.041 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -453.732809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.732809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.418610 (E_RNA) where: Base-Base interactions energy: -319.143 where: short stacking energy: -123.017 Base-Backbone interact. energy: -0.970 local terms energy: -134.305256 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -31.803 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: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -438.454158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.454158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.299566 (E_RNA) where: Base-Base interactions energy: -316.442 where: short stacking energy: -116.643 Base-Backbone interact. energy: -0.530 local terms energy: -124.328273 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -410.655359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.655359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.148001 (E_RNA) where: Base-Base interactions energy: -295.608 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.700 local terms energy: -114.840536 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -380.235934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.235934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.685931 (E_RNA) where: Base-Base interactions energy: -249.509 where: short stacking energy: -106.245 Base-Backbone interact. energy: 1.090 local terms energy: -132.267399 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -29.438 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: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -382.183482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.183482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.551023 (E_RNA) where: Base-Base interactions energy: -266.764 where: short stacking energy: -102.951 Base-Backbone interact. energy: -0.231 local terms energy: -115.555937 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -31.959 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -369.973855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.973855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.174363 (E_RNA) where: Base-Base interactions energy: -243.932 where: short stacking energy: -116.113 Base-Backbone interact. energy: 0.222 local terms energy: -126.463465 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -30.941 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: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -344.367645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.367645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.466761 (E_RNA) where: Base-Base interactions energy: -237.132 where: short stacking energy: -104.915 Base-Backbone interact. energy: -0.178 local terms energy: -107.156963 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -326.585332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.585332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.812593 (E_RNA) where: Base-Base interactions energy: -218.538 where: short stacking energy: -89.987 Base-Backbone interact. energy: -0.205 local terms energy: -108.069160 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -20.230 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -328.729082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.729082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.181275 (E_RNA) where: Base-Base interactions energy: -222.857 where: short stacking energy: -91.216 Base-Backbone interact. energy: -0.860 local terms energy: -105.464169 where: bonds (distance) C4'-P energy: -8.366 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -27.083 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: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -473.990840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.990840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.093377 (E_RNA) where: Base-Base interactions energy: -327.600 where: short stacking energy: -127.024 Base-Backbone interact. energy: 1.947 local terms energy: -148.441165 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -37.034 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: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -457.377418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.377418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.024154 (E_RNA) where: Base-Base interactions energy: -322.580 where: short stacking energy: -124.842 Base-Backbone interact. energy: 0.130 local terms energy: -137.574003 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -429.903868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.903868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.166734 (E_RNA) where: Base-Base interactions energy: -309.422 where: short stacking energy: -118.275 Base-Backbone interact. energy: 1.032 local terms energy: -122.776951 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -26.482 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: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -390.610708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.610708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.795097 (E_RNA) where: Base-Base interactions energy: -252.331 where: short stacking energy: -108.493 Base-Backbone interact. energy: -0.465 local terms energy: -137.998759 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -31.683 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: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -401.406984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.406984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.672307 (E_RNA) where: Base-Base interactions energy: -274.070 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.123 local terms energy: -127.478874 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -29.337 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: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -380.213598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.213598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.318242 (E_RNA) where: Base-Base interactions energy: -271.314 where: short stacking energy: -124.960 Base-Backbone interact. energy: 0.011 local terms energy: -109.015934 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -362.721993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.721993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.997356 (E_RNA) where: Base-Base interactions energy: -242.646 where: short stacking energy: -104.935 Base-Backbone interact. energy: -0.024 local terms energy: -120.326929 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -30.111 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -349.644048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.644048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.350160 (E_RNA) where: Base-Base interactions energy: -236.372 where: short stacking energy: -98.546 Base-Backbone interact. energy: -0.333 local terms energy: -113.644771 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -24.036 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -330.770616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.770616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.403821 (E_RNA) where: Base-Base interactions energy: -217.241 where: short stacking energy: -91.631 Base-Backbone interact. energy: -0.171 local terms energy: -113.991666 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -30.190 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: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -343.153041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.153041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.703203 (E_RNA) where: Base-Base interactions energy: -222.901 where: short stacking energy: -101.084 Base-Backbone interact. energy: 0.331 local terms energy: -121.133888 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -29.831 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: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -457.449275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.449275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.644207 (E_RNA) where: Base-Base interactions energy: -316.585 where: short stacking energy: -114.347 Base-Backbone interact. energy: -1.714 local terms energy: -140.345653 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -454.815067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.815067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.983190 (E_RNA) where: Base-Base interactions energy: -316.239 where: short stacking energy: -123.912 Base-Backbone interact. energy: -0.210 local terms energy: -138.534274 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -31.635 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: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -424.926623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.926623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.496184 (E_RNA) where: Base-Base interactions energy: -304.661 where: short stacking energy: -111.820 Base-Backbone interact. energy: 0.184 local terms energy: -122.019157 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -31.153 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -383.286654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.286654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.833902 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -113.223 Base-Backbone interact. energy: -0.488 local terms energy: -135.308664 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -28.515 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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -397.046214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.046214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.340330 (E_RNA) where: Base-Base interactions energy: -263.460 where: short stacking energy: -116.972 Base-Backbone interact. energy: 0.667 local terms energy: -134.547489 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -33.415 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -371.334064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.334064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.472831 (E_RNA) where: Base-Base interactions energy: -248.728 where: short stacking energy: -102.585 Base-Backbone interact. energy: -1.092 local terms energy: -121.652858 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -29.627 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: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -360.466195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.466195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.759511 (E_RNA) where: Base-Base interactions energy: -235.089 where: short stacking energy: -100.962 Base-Backbone interact. energy: -0.765 local terms energy: -124.906232 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -25.041 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: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -347.827576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.827576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.444266 (E_RNA) where: Base-Base interactions energy: -234.770 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.435 local terms energy: -113.239614 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -19.516 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: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -348.616129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.616129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.950650 (E_RNA) where: Base-Base interactions energy: -235.662 where: short stacking energy: -95.091 Base-Backbone interact. energy: 0.054 local terms energy: -113.342274 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -18.090 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: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -322.467420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.467420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.652161 (E_RNA) where: Base-Base interactions energy: -238.234 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.261 local terms energy: -84.157302 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -12.783 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: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -464.715737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.715737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.414375 (E_RNA) where: Base-Base interactions energy: -329.087 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.246 local terms energy: -137.081330 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -455.828887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.828887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499870 (E_RNA) where: Base-Base interactions energy: -329.166 where: short stacking energy: -122.955 Base-Backbone interact. energy: 5.456 local terms energy: -132.789477 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -29.876 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -447.530351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.530351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.680563 (E_RNA) where: Base-Base interactions energy: -317.688 where: short stacking energy: -124.563 Base-Backbone interact. energy: -1.027 local terms energy: -128.965737 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -36.063 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: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -398.695747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.695747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.416567 (E_RNA) where: Base-Base interactions energy: -266.567 where: short stacking energy: -123.730 Base-Backbone interact. energy: -0.485 local terms energy: -132.364295 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -27.046 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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -392.927495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.927495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.963643 (E_RNA) where: Base-Base interactions energy: -261.407 where: short stacking energy: -107.797 Base-Backbone interact. energy: -1.426 local terms energy: -130.130508 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -32.310 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: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -372.851337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.851337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.239419 (E_RNA) where: Base-Base interactions energy: -254.601 where: short stacking energy: -112.652 Base-Backbone interact. energy: 0.075 local terms energy: -118.713672 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -25.255 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -391.241188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.241188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.673981 (E_RNA) where: Base-Base interactions energy: -258.618 where: short stacking energy: -116.854 Base-Backbone interact. energy: 0.889 local terms energy: -133.944859 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -38.290 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: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -357.167264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.167264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.415473 (E_RNA) where: Base-Base interactions energy: -232.789 where: short stacking energy: -102.797 Base-Backbone interact. energy: -0.253 local terms energy: -124.373747 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -27.564 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: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -359.130980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.130980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.504851 (E_RNA) where: Base-Base interactions energy: -249.453 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.154 local terms energy: -109.897747 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -288.050660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.050660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.956549 (E_RNA) where: Base-Base interactions energy: -195.961 where: short stacking energy: -74.980 Base-Backbone interact. energy: -0.375 local terms energy: -92.620726 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -7.283 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: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -462.536481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.536481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.787197 (E_RNA) where: Base-Base interactions energy: -325.030 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.280 local terms energy: -138.477472 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -452.648621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.648621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.747526 (E_RNA) where: Base-Base interactions energy: -316.867 where: short stacking energy: -120.122 Base-Backbone interact. energy: -1.783 local terms energy: -134.097490 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -447.954284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.954284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.041306 (E_RNA) where: Base-Base interactions energy: -313.279 where: short stacking energy: -113.653 Base-Backbone interact. energy: -0.411 local terms energy: -134.352091 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -396.836334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.836334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.148098 (E_RNA) where: Base-Base interactions energy: -275.858 where: short stacking energy: -110.601 Base-Backbone interact. energy: 0.529 local terms energy: -121.818899 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -26.195 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -388.166285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.166285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.166285 (E_RNA) where: Base-Base interactions energy: -264.032 where: short stacking energy: -107.067 Base-Backbone interact. energy: -1.654 local terms energy: -122.480291 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -380.403877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.403877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.443478 (E_RNA) where: Base-Base interactions energy: -263.348 where: short stacking energy: -112.605 Base-Backbone interact. energy: -1.850 local terms energy: -115.245585 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -356.119317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.119317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.472083 (E_RNA) where: Base-Base interactions energy: -238.713 where: short stacking energy: -108.438 Base-Backbone interact. energy: -0.164 local terms energy: -117.595162 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -25.828 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: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -364.597838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.597838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.300297 (E_RNA) where: Base-Base interactions energy: -236.626 where: short stacking energy: -102.176 Base-Backbone interact. energy: -0.129 local terms energy: -128.545169 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -351.747827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.747827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.155484 (E_RNA) where: Base-Base interactions energy: -240.759 where: short stacking energy: -102.873 Base-Backbone interact. energy: 0.492 local terms energy: -111.888068 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -22.171 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -311.837624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.837624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.326734 (E_RNA) where: Base-Base interactions energy: -220.928 where: short stacking energy: -87.426 Base-Backbone interact. energy: -3.224 local terms energy: -91.175575 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -456.495828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.495828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.224954 (E_RNA) where: Base-Base interactions energy: -321.402 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.206 local terms energy: -135.617409 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -31.238 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: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -450.919323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.919323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.037184 (E_RNA) where: Base-Base interactions energy: -317.450 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.235 local terms energy: -133.352756 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -450.184847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.184847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.990002 (E_RNA) where: Base-Base interactions energy: -318.560 where: short stacking energy: -127.707 Base-Backbone interact. energy: -1.022 local terms energy: -131.408373 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -30.605 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: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -373.508861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.508861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.611495 (E_RNA) where: Base-Base interactions energy: -249.674 where: short stacking energy: -107.995 Base-Backbone interact. energy: -1.043 local terms energy: -122.894884 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -23.813 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: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -385.304010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.304010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.631280 (E_RNA) where: Base-Base interactions energy: -261.872 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.224 local terms energy: -123.535091 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -32.473 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -373.680701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.680701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.914586 (E_RNA) where: Base-Base interactions energy: -255.124 where: short stacking energy: -102.234 Base-Backbone interact. energy: -0.750 local terms energy: -118.040993 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -30.635 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -360.102774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.102774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.124285 (E_RNA) where: Base-Base interactions energy: -243.603 where: short stacking energy: -106.875 Base-Backbone interact. energy: -1.222 local terms energy: -115.299883 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.022 (S_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: 369 Temperature: 1.250000 Total energy: -348.456766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.456766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.728375 (E_RNA) where: Base-Base interactions energy: -243.853 where: short stacking energy: -96.624 Base-Backbone interact. energy: 0.068 local terms energy: -104.942997 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -21.029 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -354.120688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.120688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.637654 (E_RNA) where: Base-Base interactions energy: -239.131 where: short stacking energy: -104.776 Base-Backbone interact. energy: -0.250 local terms energy: -115.257043 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -31.031 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: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -317.266316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.266316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.449821 (E_RNA) where: Base-Base interactions energy: -228.327 where: short stacking energy: -86.951 Base-Backbone interact. energy: -0.761 local terms energy: -88.362141 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -20.859 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -460.480544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.480544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.747389 (E_RNA) where: Base-Base interactions energy: -321.499 where: short stacking energy: -123.644 Base-Backbone interact. energy: -0.574 local terms energy: -138.673640 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -31.991 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -448.117119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.117119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.799803 (E_RNA) where: Base-Base interactions energy: -318.965 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.090 local terms energy: -130.745298 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -442.666735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.666735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.876427 (E_RNA) where: Base-Base interactions energy: -311.641 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.093 local terms energy: -135.142133 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -373.596512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.596512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.643273 (E_RNA) where: Base-Base interactions energy: -247.831 where: short stacking energy: -108.300 Base-Backbone interact. energy: 1.427 local terms energy: -127.239834 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.047 (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: 370 Temperature: 1.100000 Total energy: -379.935101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.935101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.935101 (E_RNA) where: Base-Base interactions energy: -258.429 where: short stacking energy: -95.064 Base-Backbone interact. energy: 0.070 local terms energy: -121.575577 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -385.970661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.970661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.271546 (E_RNA) where: Base-Base interactions energy: -261.207 where: short stacking energy: -118.460 Base-Backbone interact. energy: 1.550 local terms energy: -126.615095 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -31.279 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -356.483095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.483095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.311958 (E_RNA) where: Base-Base interactions energy: -245.461 where: short stacking energy: -115.114 Base-Backbone interact. energy: 0.091 local terms energy: -111.941941 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -354.070686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.070686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.477051 (E_RNA) where: Base-Base interactions energy: -247.935 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.360 local terms energy: -106.181559 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -24.691 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -340.369890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.369890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.424668 (E_RNA) where: Base-Base interactions energy: -230.813 where: short stacking energy: -97.711 Base-Backbone interact. energy: -0.186 local terms energy: -109.426108 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -26.943 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: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -331.620515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.620515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.893460 (E_RNA) where: Base-Base interactions energy: -224.513 where: short stacking energy: -90.098 Base-Backbone interact. energy: -0.801 local terms energy: -106.578876 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -23.982 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -455.982231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.982231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.151082 (E_RNA) where: Base-Base interactions energy: -323.159 where: short stacking energy: -123.246 Base-Backbone interact. energy: 0.036 local terms energy: -133.027739 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -31.311 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: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -453.407115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.407115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.060851 (E_RNA) where: Base-Base interactions energy: -320.854 where: short stacking energy: -117.650 Base-Backbone interact. energy: -0.720 local terms energy: -135.486069 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -438.715512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.715512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.486289 (E_RNA) where: Base-Base interactions energy: -317.572 where: short stacking energy: -120.500 Base-Backbone interact. energy: -1.395 local terms energy: -121.519313 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -404.300334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.300334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.649190 (E_RNA) where: Base-Base interactions energy: -270.377 where: short stacking energy: -115.558 Base-Backbone interact. energy: 0.152 local terms energy: -134.423840 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -31.059 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -384.737188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.737188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.861261 (E_RNA) where: Base-Base interactions energy: -260.223 where: short stacking energy: -119.204 Base-Backbone interact. energy: 0.209 local terms energy: -124.847698 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -28.692 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: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -374.411216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.411216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.496051 (E_RNA) where: Base-Base interactions energy: -257.754 where: short stacking energy: -102.160 Base-Backbone interact. energy: -0.167 local terms energy: -116.575213 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -25.839 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -382.622155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.622155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.855274 (E_RNA) where: Base-Base interactions energy: -260.334 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.396 local terms energy: -122.125780 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -32.461 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -357.230383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.230383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.353109 (E_RNA) where: Base-Base interactions energy: -234.211 where: short stacking energy: -91.140 Base-Backbone interact. energy: -1.063 local terms energy: -122.079174 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -339.738509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.738509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.051630 (E_RNA) where: Base-Base interactions energy: -237.855 where: short stacking energy: -103.385 Base-Backbone interact. energy: -0.064 local terms energy: -102.131940 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -26.720 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: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -332.366658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.366658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.695115 (E_RNA) where: Base-Base interactions energy: -221.855 where: short stacking energy: -90.649 Base-Backbone interact. energy: -0.215 local terms energy: -110.625082 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -25.377 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: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -452.608484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.608484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.346773 (E_RNA) where: Base-Base interactions energy: -323.575 where: short stacking energy: -126.393 Base-Backbone interact. energy: 0.590 local terms energy: -133.361429 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -448.610872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.610872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.789825 (E_RNA) where: Base-Base interactions energy: -313.521 where: short stacking energy: -122.966 Base-Backbone interact. energy: -0.511 local terms energy: -134.757641 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -445.505797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.505797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.778109 (E_RNA) where: Base-Base interactions energy: -315.249 where: short stacking energy: -123.261 Base-Backbone interact. energy: -0.164 local terms energy: -130.364585 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -396.451438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.451438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.760479 (E_RNA) where: Base-Base interactions energy: -272.483 where: short stacking energy: -117.565 Base-Backbone interact. energy: -0.036 local terms energy: -124.241931 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -35.781 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: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -380.539153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.539153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.901292 (E_RNA) where: Base-Base interactions energy: -259.869 where: short stacking energy: -111.398 Base-Backbone interact. energy: 0.046 local terms energy: -121.077612 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -368.112531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.112531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.830723 (E_RNA) where: Base-Base interactions energy: -249.145 where: short stacking energy: -105.945 Base-Backbone interact. energy: -0.216 local terms energy: -119.469836 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -28.487 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -357.413112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.413112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.472025 (E_RNA) where: Base-Base interactions energy: -250.975 where: short stacking energy: -104.908 Base-Backbone interact. energy: -0.721 local terms energy: -105.776199 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.059 (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: 372 Temperature: 1.250000 Total energy: -362.157767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.157767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.345370 (E_RNA) where: Base-Base interactions energy: -252.223 where: short stacking energy: -106.966 Base-Backbone interact. energy: 2.474 local terms energy: -112.595667 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -22.706 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -327.688529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.688529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.950802 (E_RNA) where: Base-Base interactions energy: -218.483 where: short stacking energy: -92.553 Base-Backbone interact. energy: -0.309 local terms energy: -109.159238 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -19.702 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: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -284.432816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.432816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.703575 (E_RNA) where: Base-Base interactions energy: -183.515 where: short stacking energy: -74.974 Base-Backbone interact. energy: -0.701 local terms energy: -102.487412 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -457.673423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.673423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.079109 (E_RNA) where: Base-Base interactions energy: -332.225 where: short stacking energy: -129.824 Base-Backbone interact. energy: -0.378 local terms energy: -126.476095 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -443.180761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.180761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.567053 (E_RNA) where: Base-Base interactions energy: -319.498 where: short stacking energy: -125.974 Base-Backbone interact. energy: 2.103 local terms energy: -126.171781 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -448.636792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.636792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.195166 (E_RNA) where: Base-Base interactions energy: -325.999 where: short stacking energy: -115.997 Base-Backbone interact. energy: -0.175 local terms energy: -123.021259 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -405.702485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.702485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.838735 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -114.405 Base-Backbone interact. energy: 0.655 local terms energy: -142.007778 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -29.748 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: 373 Temperature: 1.100000 Total energy: -392.742902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.742902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.857380 (E_RNA) where: Base-Base interactions energy: -271.184 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.149 local terms energy: -121.524949 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -26.417 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: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -368.704142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.704142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.138655 (E_RNA) where: Base-Base interactions energy: -245.165 where: short stacking energy: -101.592 Base-Backbone interact. energy: -1.022 local terms energy: -122.951753 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -30.674 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: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -371.271275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.271275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.337452 (E_RNA) where: Base-Base interactions energy: -249.333 where: short stacking energy: -102.906 Base-Backbone interact. energy: 1.167 local terms energy: -123.170728 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -341.278769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.278769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.835791 (E_RNA) where: Base-Base interactions energy: -225.375 where: short stacking energy: -92.346 Base-Backbone interact. energy: -0.315 local terms energy: -116.145520 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -23.578 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: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -350.740300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.740300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.830501 (E_RNA) where: Base-Base interactions energy: -236.868 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.073 local terms energy: -113.889419 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -301.935523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.935523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.068125 (E_RNA) where: Base-Base interactions energy: -191.951 where: short stacking energy: -73.625 Base-Backbone interact. energy: -0.089 local terms energy: -112.027961 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -468.845152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.845152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.829522 (E_RNA) where: Base-Base interactions energy: -338.863 where: short stacking energy: -130.855 Base-Backbone interact. energy: -1.008 local terms energy: -130.959122 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -444.443442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.443442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.728965 (E_RNA) where: Base-Base interactions energy: -312.032 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.230 local terms energy: -132.466806 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -447.326096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.326096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.564257 (E_RNA) where: Base-Base interactions energy: -317.675 where: short stacking energy: -128.350 Base-Backbone interact. energy: -0.037 local terms energy: -129.852283 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -33.853 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -400.309346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.309346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.580157 (E_RNA) where: Base-Base interactions energy: -262.438 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.178 local terms energy: -137.964213 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -29.914 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: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -403.755256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.755256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.791715 (E_RNA) where: Base-Base interactions energy: -275.885 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.003 local terms energy: -127.904206 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -34.529 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -368.981975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.981975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.315616 (E_RNA) where: Base-Base interactions energy: -253.628 where: short stacking energy: -103.371 Base-Backbone interact. energy: -0.912 local terms energy: -114.775411 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -27.937 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: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -358.658067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.658067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.656820 (E_RNA) where: Base-Base interactions energy: -237.112 where: short stacking energy: -106.984 Base-Backbone interact. energy: 1.401 local terms energy: -123.946409 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -28.512 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -347.931493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.931493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.312576 (E_RNA) where: Base-Base interactions energy: -242.045 where: short stacking energy: -96.386 Base-Backbone interact. energy: -1.371 local terms energy: -104.896210 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -25.447 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -339.324346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.324346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.525276 (E_RNA) where: Base-Base interactions energy: -227.539 where: short stacking energy: -97.524 Base-Backbone interact. energy: -0.353 local terms energy: -111.633289 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -25.119 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: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -329.631824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.631824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.859283 (E_RNA) where: Base-Base interactions energy: -228.518 where: short stacking energy: -81.414 Base-Backbone interact. energy: 0.785 local terms energy: -102.126396 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -23.562 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -462.790852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.790852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.948198 (E_RNA) where: Base-Base interactions energy: -328.871 where: short stacking energy: -125.000 Base-Backbone interact. energy: -2.773 local terms energy: -132.303982 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -32.536 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -448.428892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.428892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.475370 (E_RNA) where: Base-Base interactions energy: -309.058 where: short stacking energy: -126.054 Base-Backbone interact. energy: -0.342 local terms energy: -139.075347 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -449.155414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.155414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.310538 (E_RNA) where: Base-Base interactions energy: -317.452 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.527 local terms energy: -131.331689 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -35.884 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: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -400.706765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.706765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.925964 (E_RNA) where: Base-Base interactions energy: -262.944 where: short stacking energy: -117.857 Base-Backbone interact. energy: 0.378 local terms energy: -138.359852 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -38.321 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: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -374.609245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.609245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.083577 (E_RNA) where: Base-Base interactions energy: -251.914 where: short stacking energy: -109.522 Base-Backbone interact. energy: -0.100 local terms energy: -123.069863 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -32.533 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: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -374.957911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.957911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.077386 (E_RNA) where: Base-Base interactions energy: -250.379 where: short stacking energy: -96.871 Base-Backbone interact. energy: -0.404 local terms energy: -124.294695 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.119 (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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -359.095782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.095782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.309248 (E_RNA) where: Base-Base interactions energy: -242.448 where: short stacking energy: -113.710 Base-Backbone interact. energy: 3.241 local terms energy: -120.102565 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -24.921 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: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -369.465513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.465513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.567774 (E_RNA) where: Base-Base interactions energy: -248.171 where: short stacking energy: -101.679 Base-Backbone interact. energy: -2.183 local terms energy: -119.214342 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -26.379 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -343.338947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.338947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.641883 (E_RNA) where: Base-Base interactions energy: -230.397 where: short stacking energy: -100.096 Base-Backbone interact. energy: 0.430 local terms energy: -113.674658 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -26.869 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: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -342.247594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.247594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.641299 (E_RNA) where: Base-Base interactions energy: -228.177 where: short stacking energy: -91.090 Base-Backbone interact. energy: -1.012 local terms energy: -113.451858 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -27.515 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: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -460.148135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.148135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.837188 (E_RNA) where: Base-Base interactions energy: -330.010 where: short stacking energy: -129.710 Base-Backbone interact. energy: -2.359 local terms energy: -129.468094 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -439.149933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.149933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.324849 (E_RNA) where: Base-Base interactions energy: -305.832 where: short stacking energy: -115.897 Base-Backbone interact. energy: -0.333 local terms energy: -133.160077 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -32.881 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -448.952692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.952692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.312948 (E_RNA) where: Base-Base interactions energy: -313.026 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.324 local terms energy: -135.962931 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -404.869419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.869419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.280856 (E_RNA) where: Base-Base interactions energy: -273.707 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.103 local terms energy: -131.470403 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -37.868 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -388.041756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.041756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.344220 (E_RNA) where: Base-Base interactions energy: -257.002 where: short stacking energy: -114.009 Base-Backbone interact. energy: -0.514 local terms energy: -130.828565 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -28.649 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: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -381.745183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.745183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.947929 (E_RNA) where: Base-Base interactions energy: -252.962 where: short stacking energy: -113.717 Base-Backbone interact. energy: -0.233 local terms energy: -128.753084 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -34.144 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: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -368.472593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.472593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.590927 (E_RNA) where: Base-Base interactions energy: -248.511 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.881 local terms energy: -119.199270 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -355.885510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.885510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.078976 (E_RNA) where: Base-Base interactions energy: -250.945 where: short stacking energy: -106.346 Base-Backbone interact. energy: -0.039 local terms energy: -105.095466 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -24.295 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -351.722153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.722153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.273904 (E_RNA) where: Base-Base interactions energy: -235.548 where: short stacking energy: -97.699 Base-Backbone interact. energy: -0.941 local terms energy: -115.784700 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -335.292183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.292183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.479791 (E_RNA) where: Base-Base interactions energy: -223.732 where: short stacking energy: -98.913 Base-Backbone interact. energy: -0.249 local terms energy: -111.498371 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -24.633 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -461.463111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.463111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.744525 (E_RNA) where: Base-Base interactions energy: -324.305 where: short stacking energy: -125.929 Base-Backbone interact. energy: 2.869 local terms energy: -142.308020 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -457.338659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.338659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577253 (E_RNA) where: Base-Base interactions energy: -324.856 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.108 local terms energy: -132.613718 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -32.250 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: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -433.077502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.077502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.544064 (E_RNA) where: Base-Base interactions energy: -305.233 where: short stacking energy: -120.016 Base-Backbone interact. energy: 0.375 local terms energy: -128.686771 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -33.531 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -405.492715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.492715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.812039 (E_RNA) where: Base-Base interactions energy: -270.438 where: short stacking energy: -114.580 Base-Backbone interact. energy: 0.599 local terms energy: -135.973502 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -31.110 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: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -369.899657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.899657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.527469 (E_RNA) where: Base-Base interactions energy: -247.465 where: short stacking energy: -103.412 Base-Backbone interact. energy: 1.521 local terms energy: -124.583536 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -376.288039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.288039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.730510 (E_RNA) where: Base-Base interactions energy: -251.443 where: short stacking energy: -109.013 Base-Backbone interact. energy: -0.442 local terms energy: -124.845429 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -26.817 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: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -373.600612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.600612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.761554 (E_RNA) where: Base-Base interactions energy: -256.419 where: short stacking energy: -105.392 Base-Backbone interact. energy: -1.354 local terms energy: -115.989045 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -26.729 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: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -348.628669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.628669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.933445 (E_RNA) where: Base-Base interactions energy: -243.501 where: short stacking energy: -91.619 Base-Backbone interact. energy: -0.018 local terms energy: -105.414314 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -24.906 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: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -348.392606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.392606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.163570 (E_RNA) where: Base-Base interactions energy: -238.746 where: short stacking energy: -105.048 Base-Backbone interact. energy: -0.290 local terms energy: -110.127489 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -331.035424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.035424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.776215 (E_RNA) where: Base-Base interactions energy: -215.996 where: short stacking energy: -91.089 Base-Backbone interact. energy: -0.150 local terms energy: -115.629813 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -21.211 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: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -462.796707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.796707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.201307 (E_RNA) where: Base-Base interactions energy: -320.417 where: short stacking energy: -128.461 Base-Backbone interact. energy: -1.049 local terms energy: -141.735180 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -34.656 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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -448.907468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.907468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.975729 (E_RNA) where: Base-Base interactions energy: -328.366 where: short stacking energy: -128.147 Base-Backbone interact. energy: -1.196 local terms energy: -119.413478 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -386.510226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.510226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.648426 (E_RNA) where: Base-Base interactions energy: -267.602 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.279 local terms energy: -118.767967 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 0.138 (S_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: 378 Temperature: 1.050000 Total energy: -439.812569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.812569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.865243 (E_RNA) where: Base-Base interactions energy: -302.534 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.154 local terms energy: -137.177444 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -389.630496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.630496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.674314 (E_RNA) where: Base-Base interactions energy: -266.039 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.006 local terms energy: -123.629382 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -32.728 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -370.217308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.217308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.300766 (E_RNA) where: Base-Base interactions energy: -253.926 where: short stacking energy: -111.247 Base-Backbone interact. energy: -1.050 local terms energy: -115.325550 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -358.825757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.825757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.129581 (E_RNA) where: Base-Base interactions energy: -243.991 where: short stacking energy: -101.613 Base-Backbone interact. energy: -0.192 local terms energy: -114.947145 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -27.456 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -335.670570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.670570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.187594 (E_RNA) where: Base-Base interactions energy: -223.055 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.603 local terms energy: -112.529771 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -26.026 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: 378 Temperature: 1.300000 Total energy: -354.064630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.064630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.163829 (E_RNA) where: Base-Base interactions energy: -227.124 where: short stacking energy: -91.702 Base-Backbone interact. energy: -0.811 local terms energy: -126.228669 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -328.042210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.042210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.335617 (E_RNA) where: Base-Base interactions energy: -229.247 where: short stacking energy: -90.484 Base-Backbone interact. energy: 0.049 local terms energy: -99.137654 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -25.696 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: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -457.154009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.154009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.463059 (E_RNA) where: Base-Base interactions energy: -325.390 where: short stacking energy: -119.336 Base-Backbone interact. energy: -0.222 local terms energy: -131.850934 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -27.592 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -452.712564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.712564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.513022 (E_RNA) where: Base-Base interactions energy: -331.421 where: short stacking energy: -122.991 Base-Backbone interact. energy: 6.301 local terms energy: -128.392913 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -30.400 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: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -388.783724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.783724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.948577 (E_RNA) where: Base-Base interactions energy: -263.683 where: short stacking energy: -108.091 Base-Backbone interact. energy: -1.413 local terms energy: -123.852547 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -24.579 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -444.123312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.123312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.656921 (E_RNA) where: Base-Base interactions energy: -316.663 where: short stacking energy: -133.081 Base-Backbone interact. energy: -1.403 local terms energy: -126.590495 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -34.820 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -379.608477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.608477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.744938 (E_RNA) where: Base-Base interactions energy: -256.833 where: short stacking energy: -112.975 Base-Backbone interact. energy: -0.444 local terms energy: -122.468054 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -30.557 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -354.805014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.805014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.000516 (E_RNA) where: Base-Base interactions energy: -245.530 where: short stacking energy: -103.851 Base-Backbone interact. energy: -0.893 local terms energy: -108.577991 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -25.380 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: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -365.344083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.344083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.643559 (E_RNA) where: Base-Base interactions energy: -239.640 where: short stacking energy: -105.481 Base-Backbone interact. energy: -0.350 local terms energy: -125.653923 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -25.715 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -355.681424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.681424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.825436 (E_RNA) where: Base-Base interactions energy: -241.874 where: short stacking energy: -102.711 Base-Backbone interact. energy: 1.457 local terms energy: -115.407764 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -30.657 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -342.067948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.067948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.600340 (E_RNA) where: Base-Base interactions energy: -228.516 where: short stacking energy: -89.419 Base-Backbone interact. energy: -0.936 local terms energy: -113.148700 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -25.208 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: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -324.414644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.414644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.119176 (E_RNA) where: Base-Base interactions energy: -222.200 where: short stacking energy: -90.344 Base-Backbone interact. energy: 0.119 local terms energy: -103.038023 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -18.751 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -460.560378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.560378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.828044 (E_RNA) where: Base-Base interactions energy: -317.591 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.738 local terms energy: -142.499015 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -39.136 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: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -454.609265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.609265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.284411 (E_RNA) where: Base-Base interactions energy: -320.156 where: short stacking energy: -120.779 Base-Backbone interact. energy: -1.235 local terms energy: -134.893097 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -448.452098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.452098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.509228 (E_RNA) where: Base-Base interactions energy: -317.004 where: short stacking energy: -123.927 Base-Backbone interact. energy: -0.256 local terms energy: -131.248727 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -33.287 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: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -383.548799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.548799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.947814 (E_RNA) where: Base-Base interactions energy: -260.950 where: short stacking energy: -112.008 Base-Backbone interact. energy: 0.020 local terms energy: -123.017470 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -30.174 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -361.788197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.788197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.834649 (E_RNA) where: Base-Base interactions energy: -245.428 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.609 local terms energy: -115.797693 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -367.638371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.638371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.768576 (E_RNA) where: Base-Base interactions energy: -249.989 where: short stacking energy: -104.294 Base-Backbone interact. energy: 0.235 local terms energy: -118.014934 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -29.088 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: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -362.028594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.028594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.366199 (E_RNA) where: Base-Base interactions energy: -248.721 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.371 local terms energy: -113.273996 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -32.312 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: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -345.303456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.303456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.494807 (E_RNA) where: Base-Base interactions energy: -235.861 where: short stacking energy: -102.218 Base-Backbone interact. energy: 0.906 local terms energy: -111.539937 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -342.860523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.860523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.105283 (E_RNA) where: Base-Base interactions energy: -245.069 where: short stacking energy: -103.554 Base-Backbone interact. energy: 0.443 local terms energy: -98.479848 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -28.577 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -325.053887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.053887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.139922 (E_RNA) where: Base-Base interactions energy: -220.981 where: short stacking energy: -85.125 Base-Backbone interact. energy: 0.026 local terms energy: -104.185336 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -454.213855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.213855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.347749 (E_RNA) where: Base-Base interactions energy: -314.877 where: short stacking energy: -129.948 Base-Backbone interact. energy: -0.218 local terms energy: -139.252776 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -33.919 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -459.431480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.431480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.189122 (E_RNA) where: Base-Base interactions energy: -323.433 where: short stacking energy: -128.926 Base-Backbone interact. energy: -0.296 local terms energy: -137.460518 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -452.805334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.805334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.818098 (E_RNA) where: Base-Base interactions energy: -320.722 where: short stacking energy: -124.100 Base-Backbone interact. energy: -1.110 local terms energy: -132.986132 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -391.703111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.703111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.854115 (E_RNA) where: Base-Base interactions energy: -260.527 where: short stacking energy: -110.385 Base-Backbone interact. energy: -0.196 local terms energy: -131.131748 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -31.142 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -378.947362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.947362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.411704 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -108.318 Base-Backbone interact. energy: -0.097 local terms energy: -132.520111 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -365.504355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.504355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.652791 (E_RNA) where: Base-Base interactions energy: -242.031 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.798 local terms energy: -122.823715 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -21.050 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: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -366.633911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.633911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.154894 (E_RNA) where: Base-Base interactions energy: -254.338 where: short stacking energy: -109.423 Base-Backbone interact. energy: -0.721 local terms energy: -112.095551 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -24.375 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: 381 Temperature: 1.250000 Total energy: -350.079085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.079085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.356016 (E_RNA) where: Base-Base interactions energy: -249.670 where: short stacking energy: -113.440 Base-Backbone interact. energy: 0.798 local terms energy: -101.484218 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -332.774239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.477114 (E_RNA) where: Base-Base interactions energy: -216.831 where: short stacking energy: -89.573 Base-Backbone interact. energy: -0.094 local terms energy: -116.552158 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -26.537 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -334.503542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.889839 (E_RNA) where: Base-Base interactions energy: -234.764 where: short stacking energy: -100.182 Base-Backbone interact. energy: 0.191 local terms energy: -100.316517 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -464.303913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.303913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.363264 (E_RNA) where: Base-Base interactions energy: -322.815 where: short stacking energy: -129.874 Base-Backbone interact. energy: 0.001 local terms energy: -141.548918 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -446.631821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.631821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.845056 (E_RNA) where: Base-Base interactions energy: -321.807 where: short stacking energy: -132.780 Base-Backbone interact. energy: 0.559 local terms energy: -125.596818 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -34.037 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: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -444.377894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.377894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.729012 (E_RNA) where: Base-Base interactions energy: -316.299 where: short stacking energy: -129.792 Base-Backbone interact. energy: -2.021 local terms energy: -127.408877 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -407.539042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.539042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.541378 (E_RNA) where: Base-Base interactions energy: -268.615 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.119 local terms energy: -138.807446 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -376.084050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.084050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.287292 (E_RNA) where: Base-Base interactions energy: -259.389 where: short stacking energy: -108.590 Base-Backbone interact. energy: 0.629 local terms energy: -117.527275 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -27.254 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: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -368.675058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.675058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.089147 (E_RNA) where: Base-Base interactions energy: -252.180 where: short stacking energy: -108.767 Base-Backbone interact. energy: -1.439 local terms energy: -115.470094 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -29.330 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: 382 Temperature: 1.200000 Total energy: -371.382479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.382479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.709369 (E_RNA) where: Base-Base interactions energy: -259.977 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.841 local terms energy: -110.891486 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -28.386 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: 382 Temperature: 1.250000 Total energy: -359.722839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.722839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.985336 (E_RNA) where: Base-Base interactions energy: -246.663 where: short stacking energy: -102.068 Base-Backbone interact. energy: -0.383 local terms energy: -112.939522 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -23.947 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -345.889061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.889061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.173098 (E_RNA) where: Base-Base interactions energy: -241.450 where: short stacking energy: -99.058 Base-Backbone interact. energy: 0.907 local terms energy: -105.629571 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -23.049 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -344.510903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.510903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.778253 (E_RNA) where: Base-Base interactions energy: -250.983 where: short stacking energy: -113.810 Base-Backbone interact. energy: -0.475 local terms energy: -93.320378 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -25.549 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -454.175154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.175154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.247290 (E_RNA) where: Base-Base interactions energy: -320.763 where: short stacking energy: -123.401 Base-Backbone interact. energy: -0.404 local terms energy: -133.080593 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -33.424 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -450.269471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.269471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.505093 (E_RNA) where: Base-Base interactions energy: -313.528 where: short stacking energy: -123.660 Base-Backbone interact. energy: -0.657 local terms energy: -136.320624 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -38.556 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -444.156839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.156839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.815889 (E_RNA) where: Base-Base interactions energy: -319.080 where: short stacking energy: -118.095 Base-Backbone interact. energy: -0.175 local terms energy: -126.560581 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -31.631 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -387.101911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.101911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.111356 (E_RNA) where: Base-Base interactions energy: -250.604 where: short stacking energy: -110.659 Base-Backbone interact. energy: -0.061 local terms energy: -136.446649 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -378.416244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.416244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.596023 (E_RNA) where: Base-Base interactions energy: -257.240 where: short stacking energy: -107.383 Base-Backbone interact. energy: -0.174 local terms energy: -121.182769 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -27.763 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -374.074106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.074106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.320888 (E_RNA) where: Base-Base interactions energy: -260.948 where: short stacking energy: -113.681 Base-Backbone interact. energy: -1.365 local terms energy: -112.007821 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -31.430 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: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -358.850643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.850643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.109962 (E_RNA) where: Base-Base interactions energy: -245.674 where: short stacking energy: -107.068 Base-Backbone interact. energy: -0.958 local terms energy: -112.478357 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -29.244 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -352.919359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.919359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.500882 (E_RNA) where: Base-Base interactions energy: -240.184 where: short stacking energy: -99.458 Base-Backbone interact. energy: -1.000 local terms energy: -112.317133 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -25.791 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: 383 Temperature: 1.300000 Total energy: -340.047019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.047019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.103339 (E_RNA) where: Base-Base interactions energy: -227.166 where: short stacking energy: -99.499 Base-Backbone interact. energy: -1.766 local terms energy: -111.171804 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -23.620 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -342.530413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.530413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.373314 (E_RNA) where: Base-Base interactions energy: -218.282 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.416 local terms energy: -126.674927 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -462.646218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.646218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.768835 (E_RNA) where: Base-Base interactions energy: -327.119 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.227 local terms energy: -135.422838 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -441.034507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.034507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.150884 (E_RNA) where: Base-Base interactions energy: -309.033 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.232 local terms energy: -131.886328 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.116 (S_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: 384 Temperature: 1.000000 Total energy: -456.658288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.658288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.957313 (E_RNA) where: Base-Base interactions energy: -321.468 where: short stacking energy: -116.675 Base-Backbone interact. energy: 0.620 local terms energy: -137.109794 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -28.421 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: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -398.351346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.351346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.527302 (E_RNA) where: Base-Base interactions energy: -270.711 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.228 local terms energy: -127.588375 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -382.206279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.206279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.490646 (E_RNA) where: Base-Base interactions energy: -264.619 where: short stacking energy: -105.919 Base-Backbone interact. energy: -1.208 local terms energy: -116.663696 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -24.331 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: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -395.229442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.229442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.384110 (E_RNA) where: Base-Base interactions energy: -284.119 where: short stacking energy: -115.331 Base-Backbone interact. energy: 1.522 local terms energy: -112.786301 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -29.439 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -367.784516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.784516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.908436 (E_RNA) where: Base-Base interactions energy: -252.900 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.370 local terms energy: -114.638720 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -25.467 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -356.001190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.001190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.406716 (E_RNA) where: Base-Base interactions energy: -238.830 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.856 local terms energy: -116.721419 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -28.532 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -327.204872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.204872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.757074 (E_RNA) where: Base-Base interactions energy: -218.611 where: short stacking energy: -91.796 Base-Backbone interact. energy: -0.008 local terms energy: -109.138700 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -331.837240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.837240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.555571 (E_RNA) where: Base-Base interactions energy: -221.708 where: short stacking energy: -99.245 Base-Backbone interact. energy: 0.426 local terms energy: -111.274395 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -465.991488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.991488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.149261 (E_RNA) where: Base-Base interactions energy: -333.255 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.147 local terms energy: -132.746881 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -32.540 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: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -453.983590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.983590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.495314 (E_RNA) where: Base-Base interactions energy: -319.573 where: short stacking energy: -122.632 Base-Backbone interact. energy: -0.446 local terms energy: -136.476489 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -429.016250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.016250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.157438 (E_RNA) where: Base-Base interactions energy: -302.508 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.902 local terms energy: -125.747638 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -31.644 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -386.172385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.172385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.337803 (E_RNA) where: Base-Base interactions energy: -256.020 where: short stacking energy: -110.877 Base-Backbone interact. energy: -0.044 local terms energy: -130.273357 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -27.330 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -392.428134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.428134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.725499 (E_RNA) where: Base-Base interactions energy: -263.560 where: short stacking energy: -114.609 Base-Backbone interact. energy: 0.931 local terms energy: -130.096039 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -34.014 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -368.737139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.737139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.133255 (E_RNA) where: Base-Base interactions energy: -248.707 where: short stacking energy: -109.784 Base-Backbone interact. energy: -0.652 local terms energy: -119.774337 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -27.733 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -357.190932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.190932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.369641 (E_RNA) where: Base-Base interactions energy: -242.918 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.208 local terms energy: -114.244149 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -24.996 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -353.418102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.418102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.707305 (E_RNA) where: Base-Base interactions energy: -238.753 where: short stacking energy: -101.920 Base-Backbone interact. energy: -0.538 local terms energy: -114.416604 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -23.389 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -345.277914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.277914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.551004 (E_RNA) where: Base-Base interactions energy: -227.868 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.199 local terms energy: -117.483478 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -25.936 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -339.568114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.568114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.122266 (E_RNA) where: Base-Base interactions energy: -223.384 where: short stacking energy: -97.242 Base-Backbone interact. energy: -0.768 local terms energy: -115.969715 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -27.945 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -461.553981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.553981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.687440 (E_RNA) where: Base-Base interactions energy: -330.579 where: short stacking energy: -130.420 Base-Backbone interact. energy: 0.398 local terms energy: -131.506624 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -34.233 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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -454.310884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.310884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.337206 (E_RNA) where: Base-Base interactions energy: -318.006 where: short stacking energy: -119.246 Base-Backbone interact. energy: -1.895 local terms energy: -136.436124 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -434.848011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.848011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.941509 (E_RNA) where: Base-Base interactions energy: -302.512 where: short stacking energy: -119.730 Base-Backbone interact. energy: -1.505 local terms energy: -130.924368 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -31.879 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -392.039325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.039325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.223449 (E_RNA) where: Base-Base interactions energy: -264.412 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.151 local terms energy: -127.659866 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -31.822 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: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -387.870558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.870558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.893004 (E_RNA) where: Base-Base interactions energy: -262.687 where: short stacking energy: -105.369 Base-Backbone interact. energy: -0.335 local terms energy: -124.870822 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -370.057924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.057924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.744697 (E_RNA) where: Base-Base interactions energy: -251.255 where: short stacking energy: -106.694 Base-Backbone interact. energy: -0.368 local terms energy: -119.121801 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -29.239 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -377.480572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.480572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.756561 (E_RNA) where: Base-Base interactions energy: -258.582 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.315 local terms energy: -118.859012 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -33.851 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -353.026696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.026696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.194595 (E_RNA) where: Base-Base interactions energy: -233.711 where: short stacking energy: -100.896 Base-Backbone interact. energy: 0.161 local terms energy: -119.644954 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -23.328 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -360.963671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.963671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.110659 (E_RNA) where: Base-Base interactions energy: -241.891 where: short stacking energy: -101.883 Base-Backbone interact. energy: -0.704 local terms energy: -118.515474 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -29.685 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: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -343.706364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.706364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.083482 (E_RNA) where: Base-Base interactions energy: -232.589 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.070 local terms energy: -111.424197 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -22.749 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -460.339556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.339556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.428561 (E_RNA) where: Base-Base interactions energy: -328.728 where: short stacking energy: -128.174 Base-Backbone interact. energy: -0.499 local terms energy: -131.201741 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -458.825045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.825045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.426709 (E_RNA) where: Base-Base interactions energy: -326.507 where: short stacking energy: -125.739 Base-Backbone interact. energy: -0.814 local terms energy: -132.106159 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -429.226270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.226270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.509078 (E_RNA) where: Base-Base interactions energy: -294.231 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.247 local terms energy: -135.030638 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -33.166 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: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -390.738982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.738982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.799196 (E_RNA) where: Base-Base interactions energy: -261.004 where: short stacking energy: -108.053 Base-Backbone interact. energy: -0.125 local terms energy: -129.670243 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -31.080 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -377.582998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.582998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.820906 (E_RNA) where: Base-Base interactions energy: -249.056 where: short stacking energy: -105.519 Base-Backbone interact. energy: 0.450 local terms energy: -129.215223 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -29.282 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: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -397.441838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.441838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.623679 (E_RNA) where: Base-Base interactions energy: -273.891 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.265 local terms energy: -123.467317 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -373.026357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.026357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.195181 (E_RNA) where: Base-Base interactions energy: -250.195 where: short stacking energy: -112.530 Base-Backbone interact. energy: 0.443 local terms energy: -123.442900 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -31.521 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -346.759787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.759787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.814273 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -94.640 Base-Backbone interact. energy: 1.416 local terms energy: -108.214534 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -23.240 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -348.199292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.199292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.510586 (E_RNA) where: Base-Base interactions energy: -236.061 where: short stacking energy: -103.490 Base-Backbone interact. energy: -0.110 local terms energy: -112.339329 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -27.624 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -323.428475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.428475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.763216 (E_RNA) where: Base-Base interactions energy: -217.032 where: short stacking energy: -89.473 Base-Backbone interact. energy: 1.053 local terms energy: -107.784696 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -25.028 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -463.369097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.369097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.061720 (E_RNA) where: Base-Base interactions energy: -335.227 where: short stacking energy: -135.518 Base-Backbone interact. energy: 0.574 local terms energy: -129.408410 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -29.205 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: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -451.512674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.512674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.617699 (E_RNA) where: Base-Base interactions energy: -329.464 where: short stacking energy: -119.936 Base-Backbone interact. energy: -2.307 local terms energy: -120.847467 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -422.099970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.099970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.295014 (E_RNA) where: Base-Base interactions energy: -300.340 where: short stacking energy: -114.374 Base-Backbone interact. energy: -0.759 local terms energy: -121.196887 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -29.912 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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -386.896998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.896998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.959151 (E_RNA) where: Base-Base interactions energy: -269.666 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.861 local terms energy: -116.431519 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -25.797 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: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -394.738150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.738150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.738150 (E_RNA) where: Base-Base interactions energy: -261.601 where: short stacking energy: -108.265 Base-Backbone interact. energy: 2.572 local terms energy: -135.709340 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -369.547461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.547461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.799948 (E_RNA) where: Base-Base interactions energy: -241.840 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.295 local terms energy: -127.665040 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -23.688 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -363.810335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.810335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.920359 (E_RNA) where: Base-Base interactions energy: -234.644 where: short stacking energy: -101.464 Base-Backbone interact. energy: 0.660 local terms energy: -129.935650 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -30.959 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: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -354.738070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.738070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.801246 (E_RNA) where: Base-Base interactions energy: -242.060 where: short stacking energy: -114.387 Base-Backbone interact. energy: -0.244 local terms energy: -112.497391 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -348.822892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.822892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.056078 (E_RNA) where: Base-Base interactions energy: -237.314 where: short stacking energy: -98.522 Base-Backbone interact. energy: -1.037 local terms energy: -110.705729 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -24.955 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -288.633457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.633457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.260065 (E_RNA) where: Base-Base interactions energy: -193.922 where: short stacking energy: -86.739 Base-Backbone interact. energy: -0.420 local terms energy: -96.917436 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -455.862692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.862692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.028715 (E_RNA) where: Base-Base interactions energy: -327.815 where: short stacking energy: -132.176 Base-Backbone interact. energy: -0.712 local terms energy: -128.502206 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -31.816 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: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -447.612131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.612131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.441867 (E_RNA) where: Base-Base interactions energy: -330.583 where: short stacking energy: -123.762 Base-Backbone interact. energy: -1.171 local terms energy: -118.687520 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -442.326253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.326253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.326253 (E_RNA) where: Base-Base interactions energy: -316.817 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.980 local terms energy: -124.529340 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -393.173198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.173198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.191788 (E_RNA) where: Base-Base interactions energy: -268.325 where: short stacking energy: -117.917 Base-Backbone interact. energy: -0.889 local terms energy: -123.977774 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -379.197536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.197536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.384718 (E_RNA) where: Base-Base interactions energy: -263.606 where: short stacking energy: -108.363 Base-Backbone interact. energy: -0.426 local terms energy: -115.352992 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -30.119 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -373.740651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.740651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.954589 (E_RNA) where: Base-Base interactions energy: -254.087 where: short stacking energy: -123.069 Base-Backbone interact. energy: -0.244 local terms energy: -119.622978 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -32.999 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -356.430460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.430460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.738703 (E_RNA) where: Base-Base interactions energy: -238.886 where: short stacking energy: -103.871 Base-Backbone interact. energy: -1.406 local terms energy: -116.446454 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -337.622446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.622446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.921374 (E_RNA) where: Base-Base interactions energy: -237.362 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.660 local terms energy: -99.899577 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -23.581 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: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -349.648057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.648057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.248822 (E_RNA) where: Base-Base interactions energy: -243.287 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.135 local terms energy: -106.827037 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -20.658 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -333.950687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.950687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.774733 (E_RNA) where: Base-Base interactions energy: -219.236 where: short stacking energy: -97.982 Base-Backbone interact. energy: -0.632 local terms energy: -114.906591 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -23.597 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: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -462.935690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.935690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.281316 (E_RNA) where: Base-Base interactions energy: -330.684 where: short stacking energy: -121.387 Base-Backbone interact. energy: -1.595 local terms energy: -132.002786 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -449.060422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.060422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.610321 (E_RNA) where: Base-Base interactions energy: -319.572 where: short stacking energy: -125.132 Base-Backbone interact. energy: -0.442 local terms energy: -130.595567 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -438.556998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.556998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.619168 (E_RNA) where: Base-Base interactions energy: -308.536 where: short stacking energy: -121.456 Base-Backbone interact. energy: -1.217 local terms energy: -128.866180 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -30.628 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -397.664753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.664753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.943930 (E_RNA) where: Base-Base interactions energy: -278.035 where: short stacking energy: -112.947 Base-Backbone interact. energy: -0.579 local terms energy: -119.329858 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -32.653 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: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -389.692769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.692769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.891487 (E_RNA) where: Base-Base interactions energy: -266.743 where: short stacking energy: -114.555 Base-Backbone interact. energy: -0.012 local terms energy: -123.136622 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -31.497 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: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -366.745645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.745645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.177308 (E_RNA) where: Base-Base interactions energy: -257.072 where: short stacking energy: -109.015 Base-Backbone interact. energy: 1.459 local terms energy: -111.564468 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -26.229 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: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -349.697558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.697558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.737962 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -99.107 Base-Backbone interact. energy: -0.500 local terms energy: -103.554518 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -351.742718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.742718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.845656 (E_RNA) where: Base-Base interactions energy: -234.711 where: short stacking energy: -99.178 Base-Backbone interact. energy: -0.646 local terms energy: -116.488227 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -25.561 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: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -353.118953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.118953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.448387 (E_RNA) where: Base-Base interactions energy: -228.983 where: short stacking energy: -99.877 Base-Backbone interact. energy: -0.072 local terms energy: -124.393094 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -27.432 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: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -340.131857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.131857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.467477 (E_RNA) where: Base-Base interactions energy: -229.793 where: short stacking energy: -87.981 Base-Backbone interact. energy: 1.470 local terms energy: -112.144667 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -21.992 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -467.829535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.829535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.538425 (E_RNA) where: Base-Base interactions energy: -334.806 where: short stacking energy: -123.804 Base-Backbone interact. energy: -1.526 local terms energy: -133.206783 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -454.188609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.188609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.883825 (E_RNA) where: Base-Base interactions energy: -319.120 where: short stacking energy: -123.219 Base-Backbone interact. energy: -0.564 local terms energy: -135.200412 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -30.457 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: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -427.038336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.038336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.122467 (E_RNA) where: Base-Base interactions energy: -306.141 where: short stacking energy: -115.724 Base-Backbone interact. energy: -1.618 local terms energy: -119.363474 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -384.161972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.161972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.187018 (E_RNA) where: Base-Base interactions energy: -260.527 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.275 local terms energy: -123.384704 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -385.174670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.174670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.500712 (E_RNA) where: Base-Base interactions energy: -259.591 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.897 local terms energy: -125.013581 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -32.251 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -356.441488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.441488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.605520 (E_RNA) where: Base-Base interactions energy: -237.745 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.947 local terms energy: -117.913743 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -26.018 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: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -337.594723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.594723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.671738 (E_RNA) where: Base-Base interactions energy: -233.608 where: short stacking energy: -91.689 Base-Backbone interact. energy: 0.025 local terms energy: -104.089128 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -18.867 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: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -355.365620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.365620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.702751 (E_RNA) where: Base-Base interactions energy: -242.279 where: short stacking energy: -105.066 Base-Backbone interact. energy: -0.143 local terms energy: -113.280826 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -26.496 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: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -332.284614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.284614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.804463 (E_RNA) where: Base-Base interactions energy: -212.707 where: short stacking energy: -91.793 Base-Backbone interact. energy: 2.067 local terms energy: -122.163898 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -27.508 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: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -331.900085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.900085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.100915 (E_RNA) where: Base-Base interactions energy: -232.603 where: short stacking energy: -92.260 Base-Backbone interact. energy: -0.418 local terms energy: -99.079234 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -17.290 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -462.679620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.718580 (E_RNA) where: Base-Base interactions energy: -333.712 where: short stacking energy: -135.042 Base-Backbone interact. energy: 0.184 local terms energy: -130.191226 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -447.434148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.434148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.989742 (E_RNA) where: Base-Base interactions energy: -316.141 where: short stacking energy: -118.673 Base-Backbone interact. energy: -1.465 local terms energy: -131.384235 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -399.911132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.911132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.132005 (E_RNA) where: Base-Base interactions energy: -271.468 where: short stacking energy: -129.447 Base-Backbone interact. energy: -1.242 local terms energy: -127.421346 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -30.930 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -427.649737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.649737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.906117 (E_RNA) where: Base-Base interactions energy: -294.693 where: short stacking energy: -118.353 Base-Backbone interact. energy: -1.484 local terms energy: -131.729111 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -383.352180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.352180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.781921 (E_RNA) where: Base-Base interactions energy: -255.164 where: short stacking energy: -104.511 Base-Backbone interact. energy: -0.724 local terms energy: -127.893893 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -31.491 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -381.983806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.983806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.076018 (E_RNA) where: Base-Base interactions energy: -255.528 where: short stacking energy: -113.687 Base-Backbone interact. energy: 0.315 local terms energy: -126.862880 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -355.313138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.313138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.532965 (E_RNA) where: Base-Base interactions energy: -245.667 where: short stacking energy: -102.064 Base-Backbone interact. energy: -0.010 local terms energy: -109.855643 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -23.939 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: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -353.256518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.256518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.462956 (E_RNA) where: Base-Base interactions energy: -252.345 where: short stacking energy: -105.052 Base-Backbone interact. energy: 1.636 local terms energy: -102.753974 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -18.347 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -335.560947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.560947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.789843 (E_RNA) where: Base-Base interactions energy: -224.171 where: short stacking energy: -86.694 Base-Backbone interact. energy: 0.639 local terms energy: -112.257488 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -24.184 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -343.254796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.254796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.383542 (E_RNA) where: Base-Base interactions energy: -224.814 where: short stacking energy: -91.902 Base-Backbone interact. energy: -0.440 local terms energy: -118.129778 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.129 (S_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: 393 Temperature: 0.900000 Total energy: -448.594024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.594024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.949572 (E_RNA) where: Base-Base interactions energy: -318.411 where: short stacking energy: -118.597 Base-Backbone interact. energy: -2.469 local terms energy: -130.069657 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -454.148902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.148902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499212 (E_RNA) where: Base-Base interactions energy: -322.552 where: short stacking energy: -120.579 Base-Backbone interact. energy: -1.053 local terms energy: -132.894248 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -403.920538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.920538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.935175 (E_RNA) where: Base-Base interactions energy: -272.843 where: short stacking energy: -124.792 Base-Backbone interact. energy: 1.545 local terms energy: -132.636902 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.015 (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: 393 Temperature: 1.050000 Total energy: -441.137184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.137184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.301200 (E_RNA) where: Base-Base interactions energy: -311.443 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.995 local terms energy: -128.862649 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -33.106 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -380.022267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.022267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.119212 (E_RNA) where: Base-Base interactions energy: -262.749 where: short stacking energy: -104.584 Base-Backbone interact. energy: -0.861 local terms energy: -116.508860 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -374.578693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.578693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.676628 (E_RNA) where: Base-Base interactions energy: -252.691 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.267 local terms energy: -121.717987 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -33.357 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -363.780443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.780443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.923196 (E_RNA) where: Base-Base interactions energy: -234.906 where: short stacking energy: -97.258 Base-Backbone interact. energy: -0.814 local terms energy: -128.203245 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -26.705 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: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -350.933258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.933258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.267566 (E_RNA) where: Base-Base interactions energy: -238.536 where: short stacking energy: -97.150 Base-Backbone interact. energy: -1.114 local terms energy: -111.617629 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -26.987 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -340.040011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.040011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.275951 (E_RNA) where: Base-Base interactions energy: -237.771 where: short stacking energy: -98.057 Base-Backbone interact. energy: -0.526 local terms energy: -101.978450 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -28.159 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -329.455040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.455040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.987470 (E_RNA) where: Base-Base interactions energy: -217.392 where: short stacking energy: -99.541 Base-Backbone interact. energy: 0.278 local terms energy: -115.873653 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -465.780927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.780927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.257159 (E_RNA) where: Base-Base interactions energy: -322.312 where: short stacking energy: -123.527 Base-Backbone interact. energy: -1.028 local terms energy: -144.916406 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -456.999972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.999972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.650511 (E_RNA) where: Base-Base interactions energy: -334.082 where: short stacking energy: -131.463 Base-Backbone interact. energy: -2.284 local terms energy: -122.284370 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -30.757 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: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -441.873914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.873914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.937942 (E_RNA) where: Base-Base interactions energy: -315.036 where: short stacking energy: -122.923 Base-Backbone interact. energy: -0.836 local terms energy: -126.065934 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -392.829325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.829325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.969027 (E_RNA) where: Base-Base interactions energy: -252.090 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.951 local terms energy: -139.928479 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -32.063 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -384.315869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.315869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.335907 (E_RNA) where: Base-Base interactions energy: -255.559 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.161 local terms energy: -128.615987 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -380.651896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.651896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.920773 (E_RNA) where: Base-Base interactions energy: -254.143 where: short stacking energy: -107.412 Base-Backbone interact. energy: -1.208 local terms energy: -125.569530 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -34.979 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: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -363.325253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.325253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.828258 (E_RNA) where: Base-Base interactions energy: -241.088 where: short stacking energy: -98.486 Base-Backbone interact. energy: -0.413 local terms energy: -122.327279 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -26.364 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -348.641175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.641175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.086243 (E_RNA) where: Base-Base interactions energy: -228.318 where: short stacking energy: -81.531 Base-Backbone interact. energy: -1.484 local terms energy: -119.284287 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -27.613 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: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -334.578758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.578758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.772423 (E_RNA) where: Base-Base interactions energy: -218.650 where: short stacking energy: -79.963 Base-Backbone interact. energy: -0.087 local terms energy: -116.035673 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -22.901 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -336.675052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.675052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.861276 (E_RNA) where: Base-Base interactions energy: -221.564 where: short stacking energy: -85.806 Base-Backbone interact. energy: -0.831 local terms energy: -114.466213 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -21.635 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -467.743468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.743468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.551253 (E_RNA) where: Base-Base interactions energy: -327.839 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.585 local terms energy: -140.127147 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -453.893238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.893238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.954430 (E_RNA) where: Base-Base interactions energy: -320.776 where: short stacking energy: -126.535 Base-Backbone interact. energy: -0.765 local terms energy: -132.414004 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -445.029888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.029888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.316467 (E_RNA) where: Base-Base interactions energy: -311.903 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.941 local terms energy: -132.473272 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -31.097 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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -401.907043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.907043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.028481 (E_RNA) where: Base-Base interactions energy: -274.837 where: short stacking energy: -115.370 Base-Backbone interact. energy: -0.103 local terms energy: -127.088700 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -30.800 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -378.265023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.265023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.634528 (E_RNA) where: Base-Base interactions energy: -252.565 where: short stacking energy: -98.892 Base-Backbone interact. energy: -0.789 local terms energy: -125.280501 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -24.419 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -374.786890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.786890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.147459 (E_RNA) where: Base-Base interactions energy: -254.942 where: short stacking energy: -105.951 Base-Backbone interact. energy: 0.676 local terms energy: -120.881582 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -25.389 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: 395 Temperature: 1.200000 Total energy: -360.980223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.980223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.115585 (E_RNA) where: Base-Base interactions energy: -237.573 where: short stacking energy: -96.619 Base-Backbone interact. energy: 0.376 local terms energy: -123.919267 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -28.917 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -360.084470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.084470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.847958 (E_RNA) where: Base-Base interactions energy: -234.104 where: short stacking energy: -102.512 Base-Backbone interact. energy: 0.406 local terms energy: -127.149878 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -329.594001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.594001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.820016 (E_RNA) where: Base-Base interactions energy: -220.308 where: short stacking energy: -86.271 Base-Backbone interact. energy: 0.130 local terms energy: -109.641825 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -25.808 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -332.656318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.656318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.001603 (E_RNA) where: Base-Base interactions energy: -235.924 where: short stacking energy: -102.214 Base-Backbone interact. energy: 3.676 local terms energy: -100.754225 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -20.739 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -469.127280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.127280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.714443 (E_RNA) where: Base-Base interactions energy: -331.583 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.478 local terms energy: -138.653257 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -443.843453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.843453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.973088 (E_RNA) where: Base-Base interactions energy: -314.672 where: short stacking energy: -119.445 Base-Backbone interact. energy: -1.427 local terms energy: -127.874200 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -30.121 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: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -446.197548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.197548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.485234 (E_RNA) where: Base-Base interactions energy: -307.351 where: short stacking energy: -121.001 Base-Backbone interact. energy: -0.807 local terms energy: -138.327608 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -32.005 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -392.148736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.148736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.181226 (E_RNA) where: Base-Base interactions energy: -265.402 where: short stacking energy: -112.781 Base-Backbone interact. energy: -0.703 local terms energy: -126.075779 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -385.600091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.600091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.754132 (E_RNA) where: Base-Base interactions energy: -260.629 where: short stacking energy: -120.278 Base-Backbone interact. energy: 2.624 local terms energy: -127.749373 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -31.261 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -383.508884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.508884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.666368 (E_RNA) where: Base-Base interactions energy: -260.725 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.190 local terms energy: -122.751894 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.157 (S_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: 396 Temperature: 1.200000 Total energy: -368.472416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.472416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.756945 (E_RNA) where: Base-Base interactions energy: -246.893 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.381 local terms energy: -121.482776 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -26.540 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: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -346.813104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.813104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.124835 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -96.999 Base-Backbone interact. energy: -0.740 local terms energy: -114.190941 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -25.611 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -348.680279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.680279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.796716 (E_RNA) where: Base-Base interactions energy: -227.302 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.354 local terms energy: -121.141529 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -316.303112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.303112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.459190 (E_RNA) where: Base-Base interactions energy: -211.100 where: short stacking energy: -79.910 Base-Backbone interact. energy: 1.199 local terms energy: -106.558700 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -17.297 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -455.395275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.395275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.810781 (E_RNA) where: Base-Base interactions energy: -317.327 where: short stacking energy: -116.416 Base-Backbone interact. energy: -2.931 local terms energy: -136.552523 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -448.990944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.990944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.455269 (E_RNA) where: Base-Base interactions energy: -308.798 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.476 local terms energy: -140.180989 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -29.027 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -432.835787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.835787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.967202 (E_RNA) where: Base-Base interactions energy: -307.382 where: short stacking energy: -119.773 Base-Backbone interact. energy: 0.317 local terms energy: -125.902537 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -30.896 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -400.180699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.180699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.447588 (E_RNA) where: Base-Base interactions energy: -282.039 where: short stacking energy: -125.016 Base-Backbone interact. energy: -0.789 local terms energy: -117.618975 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -31.626 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: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -391.720856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.720856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.809411 (E_RNA) where: Base-Base interactions energy: -262.405 where: short stacking energy: -120.916 Base-Backbone interact. energy: -0.266 local terms energy: -129.137989 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.089 (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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -356.834964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.834964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.185634 (E_RNA) where: Base-Base interactions energy: -235.182 where: short stacking energy: -102.979 Base-Backbone interact. energy: -0.269 local terms energy: -121.734170 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -28.292 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -393.386439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.386439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.572698 (E_RNA) where: Base-Base interactions energy: -264.373 where: short stacking energy: -121.007 Base-Backbone interact. energy: 0.112 local terms energy: -129.311399 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -37.891 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -350.015193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.015193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.131036 (E_RNA) where: Base-Base interactions energy: -233.580 where: short stacking energy: -96.254 Base-Backbone interact. energy: -0.178 local terms energy: -116.372741 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.116 (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: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -321.059380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.059380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.579114 (E_RNA) where: Base-Base interactions energy: -220.652 where: short stacking energy: -84.843 Base-Backbone interact. energy: -0.077 local terms energy: -100.850325 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -22.828 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: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -318.324692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.324692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.666589 (E_RNA) where: Base-Base interactions energy: -210.370 where: short stacking energy: -80.644 Base-Backbone interact. energy: -1.282 local terms energy: -107.014009 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -24.431 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: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -459.051459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.051459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.649614 (E_RNA) where: Base-Base interactions energy: -326.722 where: short stacking energy: -130.532 Base-Backbone interact. energy: -0.851 local terms energy: -132.077003 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -441.409377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.409377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.007478 (E_RNA) where: Base-Base interactions energy: -321.524 where: short stacking energy: -124.023 Base-Backbone interact. energy: -0.055 local terms energy: -122.428583 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -439.006938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.006938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.132063 (E_RNA) where: Base-Base interactions energy: -307.807 where: short stacking energy: -124.920 Base-Backbone interact. energy: -0.638 local terms energy: -130.686464 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -32.833 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: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -391.269687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.269687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.426990 (E_RNA) where: Base-Base interactions energy: -259.222 where: short stacking energy: -110.121 Base-Backbone interact. energy: 0.476 local terms energy: -132.681546 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.157 (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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -371.157903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.157903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.314976 (E_RNA) where: Base-Base interactions energy: -240.848 where: short stacking energy: -101.944 Base-Backbone interact. energy: -0.384 local terms energy: -130.083158 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.157 (S_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: 398 Temperature: 1.150000 Total energy: -377.184255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.184255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.760043 (E_RNA) where: Base-Base interactions energy: -251.332 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.178 local terms energy: -126.249853 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -28.422 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -359.897528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.897528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.163006 (E_RNA) where: Base-Base interactions energy: -232.917 where: short stacking energy: -106.289 Base-Backbone interact. energy: -0.656 local terms energy: -126.589844 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -31.873 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: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -357.787301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.787301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.296406 (E_RNA) where: Base-Base interactions energy: -232.365 where: short stacking energy: -95.562 Base-Backbone interact. energy: 0.092 local terms energy: -126.023794 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -30.371 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -333.607227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.607227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.747436 (E_RNA) where: Base-Base interactions energy: -221.520 where: short stacking energy: -86.655 Base-Backbone interact. energy: -0.894 local terms energy: -111.333139 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -15.641 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -343.176028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.176028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.524626 (E_RNA) where: Base-Base interactions energy: -230.067 where: short stacking energy: -93.990 Base-Backbone interact. energy: 0.483 local terms energy: -113.940383 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -22.328 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -467.764248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.764248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.971591 (E_RNA) where: Base-Base interactions energy: -323.333 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.124 local terms energy: -144.514776 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -32.262 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: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -451.781956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.781956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.896789 (E_RNA) where: Base-Base interactions energy: -314.373 where: short stacking energy: -125.187 Base-Backbone interact. energy: -0.252 local terms energy: -137.271372 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -430.606123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.606123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.476557 (E_RNA) where: Base-Base interactions energy: -305.406 where: short stacking energy: -117.217 Base-Backbone interact. energy: -1.329 local terms energy: -128.741342 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -381.625017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.625017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.935038 (E_RNA) where: Base-Base interactions energy: -263.071 where: short stacking energy: -108.482 Base-Backbone interact. energy: 0.452 local terms energy: -119.315747 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -30.308 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -384.718860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.718860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.967913 (E_RNA) where: Base-Base interactions energy: -252.775 where: short stacking energy: -114.159 Base-Backbone interact. energy: 0.656 local terms energy: -132.848800 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -30.209 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -365.519760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.519760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.765251 (E_RNA) where: Base-Base interactions energy: -240.381 where: short stacking energy: -98.964 Base-Backbone interact. energy: -0.595 local terms energy: -124.788966 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -22.277 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -357.138224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.138224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.289978 (E_RNA) where: Base-Base interactions energy: -244.241 where: short stacking energy: -99.779 Base-Backbone interact. energy: 1.407 local terms energy: -114.456097 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -29.221 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: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -352.030367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.030367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.133639 (E_RNA) where: Base-Base interactions energy: -250.260 where: short stacking energy: -97.426 Base-Backbone interact. energy: -0.789 local terms energy: -101.084772 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -27.045 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -315.624595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.624595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.511883 (E_RNA) where: Base-Base interactions energy: -218.017 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.476 local terms energy: -100.019163 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -343.915301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.915301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.297584 (E_RNA) where: Base-Base interactions energy: -233.552 where: short stacking energy: -105.379 Base-Backbone interact. energy: -0.554 local terms energy: -110.192298 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -25.966 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -462.617749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.617749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.991521 (E_RNA) where: Base-Base interactions energy: -322.550 where: short stacking energy: -119.413 Base-Backbone interact. energy: 1.247 local terms energy: -142.688922 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -446.852607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.852607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.911691 (E_RNA) where: Base-Base interactions energy: -329.239 where: short stacking energy: -131.099 Base-Backbone interact. energy: 0.237 local terms energy: -117.909535 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -400.856088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.856088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.871165 (E_RNA) where: Base-Base interactions energy: -279.779 where: short stacking energy: -118.427 Base-Backbone interact. energy: -0.814 local terms energy: -120.278063 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.015 (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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -429.474838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.474838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.771652 (E_RNA) where: Base-Base interactions energy: -297.060 where: short stacking energy: -111.124 Base-Backbone interact. energy: -1.140 local terms energy: -131.572081 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -33.806 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: 400 Temperature: 1.100000 Total energy: -367.072986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.072986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.118887 (E_RNA) where: Base-Base interactions energy: -252.165 where: short stacking energy: -102.274 Base-Backbone interact. energy: -0.838 local terms energy: -114.115510 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -358.970255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.970255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.130408 (E_RNA) where: Base-Base interactions energy: -238.420 where: short stacking energy: -99.958 Base-Backbone interact. energy: -0.478 local terms energy: -120.232348 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -22.170 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: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -356.247283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.247283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.644315 (E_RNA) where: Base-Base interactions energy: -241.339 where: short stacking energy: -102.386 Base-Backbone interact. energy: -0.844 local terms energy: -114.461032 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -28.912 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -362.473979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.473979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.082677 (E_RNA) where: Base-Base interactions energy: -253.232 where: short stacking energy: -106.748 Base-Backbone interact. energy: -0.360 local terms energy: -109.490137 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -34.155 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -339.946378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.946378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.026858 (E_RNA) where: Base-Base interactions energy: -234.534 where: short stacking energy: -97.450 Base-Backbone interact. energy: -0.213 local terms energy: -105.280421 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.080 (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: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -296.169741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.169741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.873763 (E_RNA) where: Base-Base interactions energy: -190.737 where: short stacking energy: -83.806 Base-Backbone interact. energy: -0.759 local terms energy: -107.377385 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -463.686011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.686011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.802437 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.060 local terms energy: -133.990657 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -454.622381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.622381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.780163 (E_RNA) where: Base-Base interactions energy: -316.531 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.016 local terms energy: -138.233611 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -32.512 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: 401 Temperature: 1.000000 Total energy: -401.814411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.814411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.980295 (E_RNA) where: Base-Base interactions energy: -271.675 where: short stacking energy: -123.849 Base-Backbone interact. energy: 0.364 local terms energy: -130.669272 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -29.735 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -437.797749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.797749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.728489 (E_RNA) where: Base-Base interactions energy: -298.051 where: short stacking energy: -121.816 Base-Backbone interact. energy: -0.682 local terms energy: -139.994745 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -35.841 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -359.937298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.937298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.476298 (E_RNA) where: Base-Base interactions energy: -240.862 where: short stacking energy: -97.669 Base-Backbone interact. energy: -1.972 local terms energy: -117.641772 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -357.030845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.030845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.478628 (E_RNA) where: Base-Base interactions energy: -236.291 where: short stacking energy: -95.169 Base-Backbone interact. energy: 0.599 local terms energy: -121.786308 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -21.790 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -358.514601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.514601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.860420 (E_RNA) where: Base-Base interactions energy: -246.307 where: short stacking energy: -102.633 Base-Backbone interact. energy: -1.028 local terms energy: -111.525531 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -25.105 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -339.014063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.014063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.445744 (E_RNA) where: Base-Base interactions energy: -243.787 where: short stacking energy: -101.965 Base-Backbone interact. energy: -0.373 local terms energy: -95.284922 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -25.187 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -342.606234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.606234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.696249 (E_RNA) where: Base-Base interactions energy: -234.164 where: short stacking energy: -96.186 Base-Backbone interact. energy: -0.167 local terms energy: -108.365182 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -297.718431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.718431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.570215 (E_RNA) where: Base-Base interactions energy: -209.115 where: short stacking energy: -80.906 Base-Backbone interact. energy: 0.356 local terms energy: -89.811678 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -16.977 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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -450.822620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.822620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.119803 (E_RNA) where: Base-Base interactions energy: -310.402 where: short stacking energy: -115.981 Base-Backbone interact. energy: -0.184 local terms energy: -140.533239 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -31.728 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: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -457.852415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.852415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.951100 (E_RNA) where: Base-Base interactions energy: -322.338 where: short stacking energy: -129.426 Base-Backbone interact. energy: -1.236 local terms energy: -135.376625 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -457.027716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.027716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.315570 (E_RNA) where: Base-Base interactions energy: -327.742 where: short stacking energy: -132.341 Base-Backbone interact. energy: -0.319 local terms energy: -130.254226 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -34.943 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: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -385.454299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.454299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.523612 (E_RNA) where: Base-Base interactions energy: -260.490 where: short stacking energy: -114.155 Base-Backbone interact. energy: -0.626 local terms energy: -124.407887 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -30.774 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: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -367.172241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.172241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.407369 (E_RNA) where: Base-Base interactions energy: -255.563 where: short stacking energy: -112.312 Base-Backbone interact. energy: -1.595 local terms energy: -110.249658 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -361.601681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.601681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.847804 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -98.816 Base-Backbone interact. energy: -0.293 local terms energy: -117.784709 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -27.280 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: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -363.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.373093 (E_RNA) where: Base-Base interactions energy: -249.132 where: short stacking energy: -102.923 Base-Backbone interact. energy: -0.720 local terms energy: -113.521065 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -26.012 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -359.349197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.349197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.436171 (E_RNA) where: Base-Base interactions energy: -245.044 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.524 local terms energy: -113.868112 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -365.590771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.590771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.034976 (E_RNA) where: Base-Base interactions energy: -234.116 where: short stacking energy: -107.811 Base-Backbone interact. energy: -0.875 local terms energy: -131.043371 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -27.110 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -324.837786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.837786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.983751 (E_RNA) where: Base-Base interactions energy: -219.736 where: short stacking energy: -85.865 Base-Backbone interact. energy: 0.026 local terms energy: -105.273435 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -21.320 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: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -456.517688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.517688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.595335 (E_RNA) where: Base-Base interactions energy: -323.828 where: short stacking energy: -128.749 Base-Backbone interact. energy: 2.000 local terms energy: -134.767926 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -33.011 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -450.794195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.794195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.016552 (E_RNA) where: Base-Base interactions energy: -320.702 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.121 local terms energy: -130.193147 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -35.212 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -454.990735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.990735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.125446 (E_RNA) where: Base-Base interactions energy: -322.481 where: short stacking energy: -128.655 Base-Backbone interact. energy: -0.271 local terms energy: -134.373011 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -35.605 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -408.107462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.107462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.172551 (E_RNA) where: Base-Base interactions energy: -277.652 where: short stacking energy: -126.694 Base-Backbone interact. energy: 0.229 local terms energy: -130.749462 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.065 (S_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: 403 Temperature: 1.100000 Total energy: -376.919824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.919824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.064516 (E_RNA) where: Base-Base interactions energy: -254.470 where: short stacking energy: -108.102 Base-Backbone interact. energy: -0.714 local terms energy: -121.880499 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -27.869 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: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -382.047530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.047530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.385895 (E_RNA) where: Base-Base interactions energy: -249.461 where: short stacking energy: -105.891 Base-Backbone interact. energy: -0.122 local terms energy: -132.803379 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -30.329 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: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -358.942131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.942131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.259080 (E_RNA) where: Base-Base interactions energy: -253.091 where: short stacking energy: -113.071 Base-Backbone interact. energy: 0.830 local terms energy: -106.997761 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -28.445 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: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -344.070955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.070955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.612793 (E_RNA) where: Base-Base interactions energy: -237.585 where: short stacking energy: -100.243 Base-Backbone interact. energy: -0.362 local terms energy: -106.665708 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -21.104 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -351.112008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.112008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.258354 (E_RNA) where: Base-Base interactions energy: -233.432 where: short stacking energy: -97.873 Base-Backbone interact. energy: -0.757 local terms energy: -117.068971 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -24.986 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: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -316.286564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.286564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.867303 (E_RNA) where: Base-Base interactions energy: -222.044 where: short stacking energy: -98.667 Base-Backbone interact. energy: -0.239 local terms energy: -94.583615 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -23.549 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -459.023884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.023884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.130658 (E_RNA) where: Base-Base interactions energy: -317.870 where: short stacking energy: -126.444 Base-Backbone interact. energy: -0.537 local terms energy: -140.723805 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -33.563 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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -451.922749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.922749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.174966 (E_RNA) where: Base-Base interactions energy: -321.098 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.124 local terms energy: -130.952624 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -37.092 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: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -404.299947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.299947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.573432 (E_RNA) where: Base-Base interactions energy: -273.090 where: short stacking energy: -123.835 Base-Backbone interact. energy: 0.278 local terms energy: -131.761408 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -34.287 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: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -442.968698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.968698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.187100 (E_RNA) where: Base-Base interactions energy: -324.246 where: short stacking energy: -122.891 Base-Backbone interact. energy: -0.546 local terms energy: -119.394644 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -389.704246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.704246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.819223 (E_RNA) where: Base-Base interactions energy: -257.493 where: short stacking energy: -114.483 Base-Backbone interact. energy: 1.631 local terms energy: -133.957520 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -362.275252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.275252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.376460 (E_RNA) where: Base-Base interactions energy: -243.508 where: short stacking energy: -104.424 Base-Backbone interact. energy: -0.026 local terms energy: -118.842530 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -24.648 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: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -363.340771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.340771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.724316 (E_RNA) where: Base-Base interactions energy: -246.086 where: short stacking energy: -103.280 Base-Backbone interact. energy: 1.021 local terms energy: -118.659197 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -27.241 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: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -355.305514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.305514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.542757 (E_RNA) where: Base-Base interactions energy: -243.127 where: short stacking energy: -106.993 Base-Backbone interact. energy: -0.657 local terms energy: -111.758955 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -25.597 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -343.466525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.466525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.848763 (E_RNA) where: Base-Base interactions energy: -237.065 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.054 local terms energy: -106.729818 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -26.693 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -347.157571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.157571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.512311 (E_RNA) where: Base-Base interactions energy: -241.616 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.863 local terms energy: -105.032846 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -27.431 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -466.705947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.705947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.749065 (E_RNA) where: Base-Base interactions energy: -326.003 where: short stacking energy: -130.696 Base-Backbone interact. energy: 1.007 local terms energy: -141.752484 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -451.682642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.682642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.994023 (E_RNA) where: Base-Base interactions energy: -318.488 where: short stacking energy: -127.137 Base-Backbone interact. energy: -0.247 local terms energy: -133.258391 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -31.139 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: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -399.300047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.300047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.449352 (E_RNA) where: Base-Base interactions energy: -263.983 where: short stacking energy: -118.405 Base-Backbone interact. energy: -0.326 local terms energy: -135.139718 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -431.961877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.961877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.547628 (E_RNA) where: Base-Base interactions energy: -301.466 where: short stacking energy: -121.013 Base-Backbone interact. energy: -0.343 local terms energy: -131.739226 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -375.581440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.581440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.798121 (E_RNA) where: Base-Base interactions energy: -253.493 where: short stacking energy: -109.082 Base-Backbone interact. energy: 0.171 local terms energy: -122.476119 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -27.148 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -384.097459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.097459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.352910 (E_RNA) where: Base-Base interactions energy: -258.574 where: short stacking energy: -107.416 Base-Backbone interact. energy: 0.745 local terms energy: -126.523497 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -28.578 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -368.820461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.820461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.864812 (E_RNA) where: Base-Base interactions energy: -252.018 where: short stacking energy: -101.190 Base-Backbone interact. energy: -0.470 local terms energy: -116.376805 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -21.327 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -343.470710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.470710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.681105 (E_RNA) where: Base-Base interactions energy: -224.778 where: short stacking energy: -92.793 Base-Backbone interact. energy: -0.022 local terms energy: -118.881527 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -23.380 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: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -336.508720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.508720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.844815 (E_RNA) where: Base-Base interactions energy: -229.942 where: short stacking energy: -99.401 Base-Backbone interact. energy: -1.526 local terms energy: -105.377212 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -27.033 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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -331.711336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.711336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.963240 (E_RNA) where: Base-Base interactions energy: -233.800 where: short stacking energy: -100.291 Base-Backbone interact. energy: -0.293 local terms energy: -97.870396 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -23.159 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -463.594008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.594008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.707260 (E_RNA) where: Base-Base interactions energy: -333.101 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.929 local terms energy: -129.677792 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -35.920 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: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -461.214887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.214887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.636071 (E_RNA) where: Base-Base interactions energy: -336.174 where: short stacking energy: -131.667 Base-Backbone interact. energy: -0.057 local terms energy: -125.405820 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -34.434 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -455.187701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.187701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.266794 (E_RNA) where: Base-Base interactions energy: -323.117 where: short stacking energy: -126.957 Base-Backbone interact. energy: -1.946 local terms energy: -132.203837 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -32.564 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -402.483962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.483962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.593196 (E_RNA) where: Base-Base interactions energy: -282.293 where: short stacking energy: -114.510 Base-Backbone interact. energy: -1.135 local terms energy: -119.165348 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -29.135 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: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -393.410831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.410831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.800335 (E_RNA) where: Base-Base interactions energy: -264.007 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.716 local terms energy: -129.077534 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -403.739753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.739753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.954892 (E_RNA) where: Base-Base interactions energy: -274.151 where: short stacking energy: -120.874 Base-Backbone interact. energy: 0.079 local terms energy: -129.882877 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -33.362 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: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -341.142594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.142594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.405978 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -101.517 Base-Backbone interact. energy: -1.273 local terms energy: -104.217314 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -23.564 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: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -344.900645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.900645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.174087 (E_RNA) where: Base-Base interactions energy: -236.816 where: short stacking energy: -103.594 Base-Backbone interact. energy: -1.451 local terms energy: -106.906809 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -22.322 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: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -355.770588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.770588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.270959 (E_RNA) where: Base-Base interactions energy: -236.723 where: short stacking energy: -103.837 Base-Backbone interact. energy: -0.927 local terms energy: -118.620917 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -23.435 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -344.561039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.561039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.010325 (E_RNA) where: Base-Base interactions energy: -224.873 where: short stacking energy: -91.867 Base-Backbone interact. energy: 0.072 local terms energy: -120.209100 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -23.604 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -471.018983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.018983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.142323 (E_RNA) where: Base-Base interactions energy: -327.257 where: short stacking energy: -130.908 Base-Backbone interact. energy: -0.381 local terms energy: -143.504527 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -462.052146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.052146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.074582 (E_RNA) where: Base-Base interactions energy: -333.872 where: short stacking energy: -127.045 Base-Backbone interact. energy: -1.988 local terms energy: -128.214495 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -33.457 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: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -449.053412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.053412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.932297 (E_RNA) where: Base-Base interactions energy: -315.216 where: short stacking energy: -128.665 Base-Backbone interact. energy: 0.384 local terms energy: -135.100590 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -383.234680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.234680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.856688 (E_RNA) where: Base-Base interactions energy: -251.232 where: short stacking energy: -107.829 Base-Backbone interact. energy: 0.302 local terms energy: -132.926504 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -374.941081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.941081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.057492 (E_RNA) where: Base-Base interactions energy: -248.733 where: short stacking energy: -105.159 Base-Backbone interact. energy: 0.205 local terms energy: -126.529611 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.116 (S_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: 407 Temperature: 1.150000 Total energy: -360.073512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.073512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.352856 (E_RNA) where: Base-Base interactions energy: -240.942 where: short stacking energy: -105.389 Base-Backbone interact. energy: -0.294 local terms energy: -119.117188 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -26.696 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: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -360.335493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.335493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.620321 (E_RNA) where: Base-Base interactions energy: -246.942 where: short stacking energy: -104.613 Base-Backbone interact. energy: -0.023 local terms energy: -113.654770 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -27.442 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -345.533406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.533406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.748289 (E_RNA) where: Base-Base interactions energy: -239.741 where: short stacking energy: -96.903 Base-Backbone interact. energy: 0.071 local terms energy: -106.077997 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -26.996 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: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -354.954136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.954136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.000636 (E_RNA) where: Base-Base interactions energy: -236.768 where: short stacking energy: -92.995 Base-Backbone interact. energy: -0.264 local terms energy: -117.968064 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -330.832662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.832662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.041900 (E_RNA) where: Base-Base interactions energy: -218.764 where: short stacking energy: -88.138 Base-Backbone interact. energy: 2.682 local terms energy: -114.960162 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -463.320127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.320127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.855636 (E_RNA) where: Base-Base interactions energy: -332.818 where: short stacking energy: -125.374 Base-Backbone interact. energy: -1.010 local terms energy: -131.028067 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -33.734 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: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -459.085805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.085805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.199383 (E_RNA) where: Base-Base interactions energy: -331.233 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.171 local terms energy: -127.795434 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -33.266 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: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -446.371471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.371471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.563106 (E_RNA) where: Base-Base interactions energy: -320.975 where: short stacking energy: -124.224 Base-Backbone interact. energy: 2.413 local terms energy: -128.000264 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -32.881 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -374.909837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.909837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.083413 (E_RNA) where: Base-Base interactions energy: -255.368 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.032 local terms energy: -119.682886 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -28.721 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -366.057697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.057697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.353907 (E_RNA) where: Base-Base interactions energy: -246.514 where: short stacking energy: -108.909 Base-Backbone interact. energy: 0.064 local terms energy: -119.903585 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -24.311 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -391.337692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.337692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.684816 (E_RNA) where: Base-Base interactions energy: -251.565 where: short stacking energy: -110.586 Base-Backbone interact. energy: 0.187 local terms energy: -140.306480 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -30.631 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: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -372.275310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.275310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.127984 (E_RNA) where: Base-Base interactions energy: -247.420 where: short stacking energy: -103.204 Base-Backbone interact. energy: -2.650 local terms energy: -123.057369 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -343.400438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.400438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.629839 (E_RNA) where: Base-Base interactions energy: -237.430 where: short stacking energy: -95.570 Base-Backbone interact. energy: 2.845 local terms energy: -109.044600 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -22.318 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: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -343.959734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.959734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.403669 (E_RNA) where: Base-Base interactions energy: -234.907 where: short stacking energy: -100.103 Base-Backbone interact. energy: 0.365 local terms energy: -109.861738 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -25.414 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: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -329.465553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.465553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.882255 (E_RNA) where: Base-Base interactions energy: -222.451 where: short stacking energy: -90.308 Base-Backbone interact. energy: 0.438 local terms energy: -107.869111 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -23.536 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -472.679267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.679267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.813586 (E_RNA) where: Base-Base interactions energy: -330.818 where: short stacking energy: -127.666 Base-Backbone interact. energy: -0.501 local terms energy: -142.493814 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -449.407503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.407503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.845023 (E_RNA) where: Base-Base interactions energy: -319.962 where: short stacking energy: -124.455 Base-Backbone interact. energy: -1.837 local terms energy: -130.046430 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -454.564578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.564578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.755666 (E_RNA) where: Base-Base interactions energy: -315.933 where: short stacking energy: -120.466 Base-Backbone interact. energy: -0.112 local terms energy: -138.710929 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -30.140 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: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -403.663555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.663555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.011475 (E_RNA) where: Base-Base interactions energy: -264.754 where: short stacking energy: -111.231 Base-Backbone interact. energy: -1.152 local terms energy: -138.105508 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -361.846685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.846685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.123076 (E_RNA) where: Base-Base interactions energy: -249.335 where: short stacking energy: -112.727 Base-Backbone interact. energy: -0.716 local terms energy: -112.072072 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -28.428 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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -374.086735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.086735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.368020 (E_RNA) where: Base-Base interactions energy: -256.397 where: short stacking energy: -107.813 Base-Backbone interact. energy: -1.626 local terms energy: -116.344905 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -23.723 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: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -362.604653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.604653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.075836 (E_RNA) where: Base-Base interactions energy: -240.758 where: short stacking energy: -99.309 Base-Backbone interact. energy: -0.940 local terms energy: -121.377892 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -29.773 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -352.819295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.819295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.959641 (E_RNA) where: Base-Base interactions energy: -241.519 where: short stacking energy: -103.871 Base-Backbone interact. energy: -0.017 local terms energy: -111.423970 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -27.246 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -335.030015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.030015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.473925 (E_RNA) where: Base-Base interactions energy: -219.005 where: short stacking energy: -93.977 Base-Backbone interact. energy: -0.260 local terms energy: -116.209114 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -27.453 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: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -326.217668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.217668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.196208 (E_RNA) where: Base-Base interactions energy: -221.364 where: short stacking energy: -93.791 Base-Backbone interact. energy: -1.070 local terms energy: -107.762251 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -468.784110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.784110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.463929 (E_RNA) where: Base-Base interactions energy: -335.207 where: short stacking energy: -135.736 Base-Backbone interact. energy: -1.390 local terms energy: -132.866463 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -34.204 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: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -455.702131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.702131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.875246 (E_RNA) where: Base-Base interactions energy: -319.866 where: short stacking energy: -117.695 Base-Backbone interact. energy: 1.109 local terms energy: -137.117739 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -33.105 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -402.682490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.682490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.701772 (E_RNA) where: Base-Base interactions energy: -264.599 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.631 local terms energy: -137.471966 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -446.575909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.575909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.889461 (E_RNA) where: Base-Base interactions energy: -309.760 where: short stacking energy: -121.426 Base-Backbone interact. energy: 0.641 local terms energy: -137.770188 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -35.490 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: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -370.119306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.119306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.342250 (E_RNA) where: Base-Base interactions energy: -255.927 where: short stacking energy: -103.698 Base-Backbone interact. energy: -0.048 local terms energy: -114.366494 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -28.102 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -361.697949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.697949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.288947 (E_RNA) where: Base-Base interactions energy: -248.542 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.473 local terms energy: -113.274640 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -23.552 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: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -368.039843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.039843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.436309 (E_RNA) where: Base-Base interactions energy: -254.127 where: short stacking energy: -112.195 Base-Backbone interact. energy: -0.394 local terms energy: -113.915498 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -25.307 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -355.658694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.658694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.009487 (E_RNA) where: Base-Base interactions energy: -242.563 where: short stacking energy: -112.666 Base-Backbone interact. energy: -1.094 local terms energy: -112.352646 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -30.451 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: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -349.135737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.135737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.376207 (E_RNA) where: Base-Base interactions energy: -233.024 where: short stacking energy: -93.667 Base-Backbone interact. energy: -0.251 local terms energy: -116.100857 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -24.952 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: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -334.318555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.318555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.366926 (E_RNA) where: Base-Base interactions energy: -219.075 where: short stacking energy: -80.877 Base-Backbone interact. energy: 2.163 local terms energy: -117.454934 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -19.844 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -466.504460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.504460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.895306 (E_RNA) where: Base-Base interactions energy: -329.272 where: short stacking energy: -135.781 Base-Backbone interact. energy: -0.584 local terms energy: -137.039553 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -37.886 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -453.186227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.186227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.715962 (E_RNA) where: Base-Base interactions energy: -330.684 where: short stacking energy: -131.230 Base-Backbone interact. energy: -1.267 local terms energy: -122.764324 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -32.435 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -391.045554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.045554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.405157 (E_RNA) where: Base-Base interactions energy: -257.185 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.049 local terms energy: -134.170261 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -31.387 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -445.633448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.633448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.662700 (E_RNA) where: Base-Base interactions energy: -304.251 where: short stacking energy: -115.486 Base-Backbone interact. energy: 0.208 local terms energy: -141.619662 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.029 (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: 411 Temperature: 1.100000 Total energy: -381.263941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.263941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.493797 (E_RNA) where: Base-Base interactions energy: -252.757 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.598 local terms energy: -128.138746 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -25.283 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -370.094126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.094126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.182067 (E_RNA) where: Base-Base interactions energy: -245.016 where: short stacking energy: -102.689 Base-Backbone interact. energy: -0.151 local terms energy: -125.014469 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -351.686082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.686082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.149335 (E_RNA) where: Base-Base interactions energy: -237.009 where: short stacking energy: -104.740 Base-Backbone interact. energy: -0.440 local terms energy: -114.700348 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -349.187261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.187261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.966329 (E_RNA) where: Base-Base interactions energy: -230.412 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.211 local terms energy: -119.343487 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -22.069 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: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -341.073305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.073305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.780906 (E_RNA) where: Base-Base interactions energy: -242.642 where: short stacking energy: -97.532 Base-Backbone interact. energy: 1.344 local terms energy: -100.482884 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -331.399287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.399287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.619930 (E_RNA) where: Base-Base interactions energy: -226.479 where: short stacking energy: -87.742 Base-Backbone interact. energy: -0.118 local terms energy: -105.023437 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -22.236 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: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -459.592982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.592982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.912081 (E_RNA) where: Base-Base interactions energy: -319.594 where: short stacking energy: -125.553 Base-Backbone interact. energy: -0.599 local terms energy: -139.718537 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -33.730 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -452.373305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.373305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.179133 (E_RNA) where: Base-Base interactions energy: -326.173 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.521 local terms energy: -127.485174 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -31.951 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: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -458.640700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.640700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.663785 (E_RNA) where: Base-Base interactions energy: -326.961 where: short stacking energy: -128.547 Base-Backbone interact. energy: -0.225 local terms energy: -131.477533 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.023 (S_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: 412 Temperature: 1.050000 Total energy: -388.655938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.655938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.732071 (E_RNA) where: Base-Base interactions energy: -263.132 where: short stacking energy: -112.583 Base-Backbone interact. energy: 0.974 local terms energy: -126.574258 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -34.503 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: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -378.030106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.030106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249990 (E_RNA) where: Base-Base interactions energy: -260.971 where: short stacking energy: -111.219 Base-Backbone interact. energy: -0.147 local terms energy: -117.131765 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -29.747 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: 412 Temperature: 1.150000 Total energy: -370.840542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.840542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.246366 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.124 local terms energy: -116.466160 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -359.170615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.170615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.299239 (E_RNA) where: Base-Base interactions energy: -246.682 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.664 local terms energy: -111.953293 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.129 (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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -339.887016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.887016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.940244 (E_RNA) where: Base-Base interactions energy: -237.460 where: short stacking energy: -96.004 Base-Backbone interact. energy: -0.178 local terms energy: -102.302527 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -339.279285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.279285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.556897 (E_RNA) where: Base-Base interactions energy: -234.909 where: short stacking energy: -100.493 Base-Backbone interact. energy: -0.641 local terms energy: -104.006648 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -26.584 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -337.412347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.412347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.480239 (E_RNA) where: Base-Base interactions energy: -224.575 where: short stacking energy: -88.104 Base-Backbone interact. energy: -0.034 local terms energy: -112.871332 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -462.343660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.343660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.946735 (E_RNA) where: Base-Base interactions energy: -326.977 where: short stacking energy: -132.036 Base-Backbone interact. energy: 0.230 local terms energy: -136.199737 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -446.138733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.138733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.207158 (E_RNA) where: Base-Base interactions energy: -317.103 where: short stacking energy: -123.162 Base-Backbone interact. energy: 0.240 local terms energy: -129.343498 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -452.563931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.563931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.832963 (E_RNA) where: Base-Base interactions energy: -320.283 where: short stacking energy: -132.806 Base-Backbone interact. energy: -1.537 local terms energy: -132.013476 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -383.294466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.294466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.451867 (E_RNA) where: Base-Base interactions energy: -259.086 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.148 local terms energy: -124.217961 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.157 (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: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -396.247920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.247920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.521371 (E_RNA) where: Base-Base interactions energy: -271.802 where: short stacking energy: -124.692 Base-Backbone interact. energy: 1.489 local terms energy: -126.208271 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -34.127 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -369.692972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.692972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.866993 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.186 local terms energy: -114.975690 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -25.191 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -355.213817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.213817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.515238 (E_RNA) where: Base-Base interactions energy: -229.464 where: short stacking energy: -91.238 Base-Backbone interact. energy: -1.436 local terms energy: -124.615590 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -23.828 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: 413 Temperature: 1.250000 Total energy: -362.399381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.399381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.545644 (E_RNA) where: Base-Base interactions energy: -239.864 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.928 local terms energy: -122.753566 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -343.280372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.280372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.782601 (E_RNA) where: Base-Base interactions energy: -234.988 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.401 local terms energy: -108.393718 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -26.564 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -334.262543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.262543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.423169 (E_RNA) where: Base-Base interactions energy: -228.638 where: short stacking energy: -96.293 Base-Backbone interact. energy: 3.159 local terms energy: -108.944417 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -22.230 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -460.255055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.255055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.426249 (E_RNA) where: Base-Base interactions energy: -314.839 where: short stacking energy: -120.033 Base-Backbone interact. energy: -0.267 local terms energy: -145.320294 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -32.353 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: 414 Temperature: 0.950000 Total energy: -468.425161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.425161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.615026 (E_RNA) where: Base-Base interactions energy: -331.817 where: short stacking energy: -133.475 Base-Backbone interact. energy: -1.495 local terms energy: -135.302784 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -39.723 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -447.168973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.168973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.159080 (E_RNA) where: Base-Base interactions energy: -322.094 where: short stacking energy: -119.329 Base-Backbone interact. energy: -0.839 local terms energy: -125.226085 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -392.277298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.277298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.399992 (E_RNA) where: Base-Base interactions energy: -268.514 where: short stacking energy: -101.903 Base-Backbone interact. energy: -0.993 local terms energy: -122.892372 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -387.040018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.040018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.455286 (E_RNA) where: Base-Base interactions energy: -265.605 where: short stacking energy: -106.112 Base-Backbone interact. energy: 0.378 local terms energy: -122.228018 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -31.070 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -383.625958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.625958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.931094 (E_RNA) where: Base-Base interactions energy: -258.671 where: short stacking energy: -110.147 Base-Backbone interact. energy: -0.738 local terms energy: -124.521721 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -31.044 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -359.111739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.111739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.433600 (E_RNA) where: Base-Base interactions energy: -252.105 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.270 local terms energy: -107.058231 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -23.683 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: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -342.100758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.100758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.170624 (E_RNA) where: Base-Base interactions energy: -229.718 where: short stacking energy: -95.779 Base-Backbone interact. energy: -0.276 local terms energy: -112.176519 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -26.402 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -342.773610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.773610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.791413 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -100.659 Base-Backbone interact. energy: -0.382 local terms energy: -98.025269 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.018 (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: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -327.448085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.448085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.775963 (E_RNA) where: Base-Base interactions energy: -225.128 where: short stacking energy: -89.387 Base-Backbone interact. energy: -0.518 local terms energy: -102.130402 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -22.738 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -462.664934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.664934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.890904 (E_RNA) where: Base-Base interactions energy: -324.876 where: short stacking energy: -120.813 Base-Backbone interact. energy: 0.321 local terms energy: -138.336864 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -35.066 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -470.168364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.168364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.417014 (E_RNA) where: Base-Base interactions energy: -326.588 where: short stacking energy: -127.683 Base-Backbone interact. energy: -0.591 local terms energy: -143.237915 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -34.417 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: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -449.644250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.644250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.395943 (E_RNA) where: Base-Base interactions energy: -328.829 where: short stacking energy: -120.422 Base-Backbone interact. energy: -0.115 local terms energy: -122.452550 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -436.087123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.087123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.335822 (E_RNA) where: Base-Base interactions energy: -301.073 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.734 local terms energy: -134.528730 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -33.141 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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -399.773596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.773596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.897173 (E_RNA) where: Base-Base interactions energy: -266.269 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.485 local terms energy: -133.142713 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -34.799 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -360.829818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.829818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.218504 (E_RNA) where: Base-Base interactions energy: -250.875 where: short stacking energy: -108.859 Base-Backbone interact. energy: -0.291 local terms energy: -110.052534 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -27.404 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -370.719684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.719684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.796465 (E_RNA) where: Base-Base interactions energy: -250.373 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.390 local terms energy: -120.033025 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -28.085 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: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -353.454295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.454295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.728371 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -95.647 Base-Backbone interact. energy: 0.803 local terms energy: -123.195586 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -28.837 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -340.075668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.075668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.212069 (E_RNA) where: Base-Base interactions energy: -236.960 where: short stacking energy: -93.959 Base-Backbone interact. energy: -1.130 local terms energy: -102.121786 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -26.967 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -335.844700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.844700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.406446 (E_RNA) where: Base-Base interactions energy: -223.756 where: short stacking energy: -92.209 Base-Backbone interact. energy: 0.140 local terms energy: -112.790118 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -27.834 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -480.920169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.920169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.941095 (E_RNA) where: Base-Base interactions energy: -337.671 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.854 local terms energy: -142.416165 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.021 (S_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: 416 Temperature: 0.950000 Total energy: -446.896959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.896959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.058646 (E_RNA) where: Base-Base interactions energy: -311.125 where: short stacking energy: -118.263 Base-Backbone interact. energy: -0.323 local terms energy: -135.611270 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -30.049 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -453.458668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.458668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.992805 (E_RNA) where: Base-Base interactions energy: -319.262 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.125 local terms energy: -134.605561 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -418.497788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.497788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.662061 (E_RNA) where: Base-Base interactions energy: -285.363 where: short stacking energy: -114.664 Base-Backbone interact. energy: 0.434 local terms energy: -133.732735 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -31.001 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -392.854910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.854910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.941269 (E_RNA) where: Base-Base interactions energy: -265.674 where: short stacking energy: -119.954 Base-Backbone interact. energy: -0.571 local terms energy: -126.696633 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -377.768500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.768500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.967038 (E_RNA) where: Base-Base interactions energy: -254.362 where: short stacking energy: -108.095 Base-Backbone interact. energy: -0.055 local terms energy: -123.549571 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -30.774 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: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -384.080482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.080482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.280126 (E_RNA) where: Base-Base interactions energy: -272.827 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.737 local terms energy: -110.715711 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -27.789 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: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -341.332714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.332714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.664416 (E_RNA) where: Base-Base interactions energy: -231.001 where: short stacking energy: -98.832 Base-Backbone interact. energy: 1.895 local terms energy: -112.558063 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -23.416 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: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -344.397488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.397488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.538575 (E_RNA) where: Base-Base interactions energy: -238.774 where: short stacking energy: -98.549 Base-Backbone interact. energy: 0.018 local terms energy: -105.782461 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -27.873 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -313.949170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.949170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.118623 (E_RNA) where: Base-Base interactions energy: -206.304 where: short stacking energy: -82.571 Base-Backbone interact. energy: 0.193 local terms energy: -108.007584 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -19.483 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -468.453318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.453318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.644354 (E_RNA) where: Base-Base interactions energy: -330.710 where: short stacking energy: -127.265 Base-Backbone interact. energy: 0.047 local terms energy: -137.980878 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -36.180 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -458.331836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.331836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.481258 (E_RNA) where: Base-Base interactions energy: -325.262 where: short stacking energy: -124.584 Base-Backbone interact. energy: 0.212 local terms energy: -133.432006 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -447.959759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.959759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.183802 (E_RNA) where: Base-Base interactions energy: -324.278 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.507 local terms energy: -123.398657 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -31.644 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -407.866418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.866418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.939363 (E_RNA) where: Base-Base interactions energy: -277.584 where: short stacking energy: -107.763 Base-Backbone interact. energy: -1.408 local terms energy: -128.947063 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -390.988701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.988701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.100747 (E_RNA) where: Base-Base interactions energy: -266.954 where: short stacking energy: -119.558 Base-Backbone interact. energy: 0.684 local terms energy: -124.831139 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -36.326 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: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -374.529553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.529553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.855502 (E_RNA) where: Base-Base interactions energy: -262.368 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.110 local terms energy: -112.377713 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -31.448 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: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -373.911160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.911160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.293461 (E_RNA) where: Base-Base interactions energy: -257.266 where: short stacking energy: -113.066 Base-Backbone interact. energy: -0.039 local terms energy: -116.987550 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -32.276 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -358.826174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.826174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.279303 (E_RNA) where: Base-Base interactions energy: -250.292 where: short stacking energy: -105.117 Base-Backbone interact. energy: -0.106 local terms energy: -108.882117 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -26.967 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -352.952049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.952049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.051932 (E_RNA) where: Base-Base interactions energy: -243.183 where: short stacking energy: -95.927 Base-Backbone interact. energy: -1.001 local terms energy: -108.867988 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -309.443399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.443399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.748827 (E_RNA) where: Base-Base interactions energy: -213.081 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.496 local terms energy: -96.171845 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -17.153 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -470.356541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.356541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.533197 (E_RNA) where: Base-Base interactions energy: -327.258 where: short stacking energy: -126.133 Base-Backbone interact. energy: -1.023 local terms energy: -142.252897 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -34.025 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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -455.872876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.872876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.150494 (E_RNA) where: Base-Base interactions energy: -328.640 where: short stacking energy: -125.019 Base-Backbone interact. energy: -0.576 local terms energy: -126.934311 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -35.799 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -439.570244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.570244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.837273 (E_RNA) where: Base-Base interactions energy: -312.336 where: short stacking energy: -124.309 Base-Backbone interact. energy: 0.110 local terms energy: -127.611884 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -399.583149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.583149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.661526 (E_RNA) where: Base-Base interactions energy: -267.405 where: short stacking energy: -112.113 Base-Backbone interact. energy: -0.364 local terms energy: -131.892182 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -29.355 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: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -387.603471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.603471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.759257 (E_RNA) where: Base-Base interactions energy: -256.019 where: short stacking energy: -116.381 Base-Backbone interact. energy: -0.214 local terms energy: -131.526317 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -30.982 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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -370.622570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.622570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.837548 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -108.830 Base-Backbone interact. energy: -1.688 local terms energy: -121.067480 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -33.110 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: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -360.363961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.363961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.035200 (E_RNA) where: Base-Base interactions energy: -241.893 where: short stacking energy: -104.929 Base-Backbone interact. energy: 0.377 local terms energy: -119.519120 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -25.902 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: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -359.514838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.514838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.853385 (E_RNA) where: Base-Base interactions energy: -241.626 where: short stacking energy: -106.018 Base-Backbone interact. energy: 1.228 local terms energy: -119.455821 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -22.407 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -358.008713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.008713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.229695 (E_RNA) where: Base-Base interactions energy: -241.999 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.698 local terms energy: -115.533222 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -30.182 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -321.617734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.617734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.817009 (E_RNA) where: Base-Base interactions energy: -204.968 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.420 local terms energy: -117.429154 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -469.415457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.415457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.702443 (E_RNA) where: Base-Base interactions energy: -327.532 where: short stacking energy: -124.537 Base-Backbone interact. energy: -0.747 local terms energy: -141.423773 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -33.062 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: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -461.771835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.771835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.059664 (E_RNA) where: Base-Base interactions energy: -325.083 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.328 local terms energy: -136.647737 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -34.990 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -452.449950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.449950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.710033 (E_RNA) where: Base-Base interactions energy: -317.714 where: short stacking energy: -112.055 Base-Backbone interact. energy: -0.298 local terms energy: -134.698270 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -31.358 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: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -409.608693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.608693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.724470 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -113.960 Base-Backbone interact. energy: -0.536 local terms energy: -133.847537 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.116 (S_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: -383.094607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.094607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.140636 (E_RNA) where: Base-Base interactions energy: -255.344 where: short stacking energy: -103.677 Base-Backbone interact. energy: 1.583 local terms energy: -129.379949 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.046 (S_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: 419 Temperature: 1.150000 Total energy: -375.671449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.671449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.837299 (E_RNA) where: Base-Base interactions energy: -246.647 where: short stacking energy: -109.760 Base-Backbone interact. energy: -0.247 local terms energy: -128.943239 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -33.628 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -346.968384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.968384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.587778 (E_RNA) where: Base-Base interactions energy: -228.455 where: short stacking energy: -95.167 Base-Backbone interact. energy: 0.361 local terms energy: -119.493964 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -22.209 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: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -353.156986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.156986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.874879 (E_RNA) where: Base-Base interactions energy: -250.407 where: short stacking energy: -97.054 Base-Backbone interact. energy: -0.503 local terms energy: -102.965045 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -22.974 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -344.832871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.832871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.872296 (E_RNA) where: Base-Base interactions energy: -235.034 where: short stacking energy: -88.971 Base-Backbone interact. energy: -0.453 local terms energy: -109.385351 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -344.673967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.673967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.063860 (E_RNA) where: Base-Base interactions energy: -230.497 where: short stacking energy: -91.168 Base-Backbone interact. energy: -0.218 local terms energy: -114.348971 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -24.399 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -468.160662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.160662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.537212 (E_RNA) where: Base-Base interactions energy: -337.583 where: short stacking energy: -128.912 Base-Backbone interact. energy: 1.939 local terms energy: -132.893214 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -465.405235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.405235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.856006 (E_RNA) where: Base-Base interactions energy: -326.806 where: short stacking energy: -124.218 Base-Backbone interact. energy: -1.629 local terms energy: -138.420530 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -450.186518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.186518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.512181 (E_RNA) where: Base-Base interactions energy: -311.708 where: short stacking energy: -124.282 Base-Backbone interact. energy: -0.578 local terms energy: -138.226682 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -31.439 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: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -385.510893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.510893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.732924 (E_RNA) where: Base-Base interactions energy: -251.049 where: short stacking energy: -108.448 Base-Backbone interact. energy: -0.287 local terms energy: -134.396414 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -29.234 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -391.434404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.434404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.484755 (E_RNA) where: Base-Base interactions energy: -267.076 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.028 local terms energy: -124.380992 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -384.533486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.533486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.669038 (E_RNA) where: Base-Base interactions energy: -257.334 where: short stacking energy: -113.710 Base-Backbone interact. energy: 0.584 local terms energy: -127.919475 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -30.213 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -358.232008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.232008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.659132 (E_RNA) where: Base-Base interactions energy: -249.835 where: short stacking energy: -108.694 Base-Backbone interact. energy: -0.412 local terms energy: -108.412160 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -22.810 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -355.267967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.267967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.811859 (E_RNA) where: Base-Base interactions energy: -233.531 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.304 local terms energy: -121.976800 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -25.288 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -350.772513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.772513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.901485 (E_RNA) where: Base-Base interactions energy: -233.519 where: short stacking energy: -98.959 Base-Backbone interact. energy: 0.069 local terms energy: -117.450917 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.129 (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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -341.505116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.505116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.617552 (E_RNA) where: Base-Base interactions energy: -231.479 where: short stacking energy: -99.815 Base-Backbone interact. energy: 0.289 local terms energy: -110.427228 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -26.302 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -474.976901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.976901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010032 (E_RNA) where: Base-Base interactions energy: -328.967 where: short stacking energy: -132.169 Base-Backbone interact. energy: 0.013 local terms energy: -146.056294 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.033 (S_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: 421 Temperature: 0.950000 Total energy: -464.416157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.416157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.407895 (E_RNA) where: Base-Base interactions energy: -329.036 where: short stacking energy: -135.883 Base-Backbone interact. energy: -1.049 local terms energy: -135.322824 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -448.756545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.756545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.526656 (E_RNA) where: Base-Base interactions energy: -327.968 where: short stacking energy: -124.140 Base-Backbone interact. energy: -0.512 local terms energy: -122.046684 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -409.345949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.345949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.506892 (E_RNA) where: Base-Base interactions energy: -286.772 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.209 local terms energy: -122.525751 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -31.724 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -381.691349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.691349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.844479 (E_RNA) where: Base-Base interactions energy: -264.846 where: short stacking energy: -122.170 Base-Backbone interact. energy: 2.908 local terms energy: -119.906602 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -369.879935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.879935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.203466 (E_RNA) where: Base-Base interactions energy: -240.872 where: short stacking energy: -105.095 Base-Backbone interact. energy: -0.388 local terms energy: -128.943465 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -24.722 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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -355.481859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.481859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.841585 (E_RNA) where: Base-Base interactions energy: -234.489 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.871 local terms energy: -120.481380 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -25.004 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: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -321.982615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.982615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.966547 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -95.594 Base-Backbone interact. energy: -0.224 local terms energy: -106.652261 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -24.469 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -336.529915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.529915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.272156 (E_RNA) where: Base-Base interactions energy: -233.537 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.119 local terms energy: -103.616186 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -336.901062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.901062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.178646 (E_RNA) where: Base-Base interactions energy: -225.447 where: short stacking energy: -90.412 Base-Backbone interact. energy: -0.632 local terms energy: -111.099038 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -25.147 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -463.175137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.175137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.292152 (E_RNA) where: Base-Base interactions energy: -321.393 where: short stacking energy: -126.815 Base-Backbone interact. energy: 0.130 local terms energy: -142.029799 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -468.086686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.086686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.232951 (E_RNA) where: Base-Base interactions energy: -328.695 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.541 local terms energy: -138.996526 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -35.376 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: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -414.247089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.247089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.447052 (E_RNA) where: Base-Base interactions energy: -276.265 where: short stacking energy: -114.924 Base-Backbone interact. energy: -0.291 local terms energy: -137.891724 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -35.106 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -438.475637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.475637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.159683 (E_RNA) where: Base-Base interactions energy: -314.650 where: short stacking energy: -123.460 Base-Backbone interact. energy: 0.842 local terms energy: -125.351206 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -29.679 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: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -367.984591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.984591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.003605 (E_RNA) where: Base-Base interactions energy: -252.819 where: short stacking energy: -106.909 Base-Backbone interact. energy: -0.417 local terms energy: -114.766858 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.019 (S_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: 422 Temperature: 1.150000 Total energy: -363.074142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.074142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.221926 (E_RNA) where: Base-Base interactions energy: -245.297 where: short stacking energy: -111.996 Base-Backbone interact. energy: -0.123 local terms energy: -117.802006 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -27.133 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -358.641788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.641788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.689497 (E_RNA) where: Base-Base interactions energy: -235.489 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.110 local terms energy: -123.090031 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -29.761 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -347.659720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.659720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.958660 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.406 local terms energy: -114.871099 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -23.006 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -336.886879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.886879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.426207 (E_RNA) where: Base-Base interactions energy: -230.582 where: short stacking energy: -94.121 Base-Backbone interact. energy: 0.273 local terms energy: -107.117138 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -25.619 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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -357.270639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.270639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.442449 (E_RNA) where: Base-Base interactions energy: -245.256 where: short stacking energy: -96.770 Base-Backbone interact. energy: -0.080 local terms energy: -112.106003 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -23.677 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -461.756134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.756134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.858947 (E_RNA) where: Base-Base interactions energy: -324.139 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.404 local terms energy: -137.316468 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -30.610 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -458.355979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.355979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.410688 (E_RNA) where: Base-Base interactions energy: -322.240 where: short stacking energy: -119.816 Base-Backbone interact. energy: -0.431 local terms energy: -135.739957 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -35.120 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: 423 Temperature: 1.000000 Total energy: -431.550489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.550489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.634197 (E_RNA) where: Base-Base interactions energy: -299.349 where: short stacking energy: -122.377 Base-Backbone interact. energy: -0.466 local terms energy: -131.819216 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -441.907236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.907236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.315958 (E_RNA) where: Base-Base interactions energy: -314.976 where: short stacking energy: -115.931 Base-Backbone interact. energy: -0.181 local terms energy: -127.158990 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -30.104 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -374.800387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.800387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.957699 (E_RNA) where: Base-Base interactions energy: -251.698 where: short stacking energy: -105.065 Base-Backbone interact. energy: -0.435 local terms energy: -122.824460 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.157 (S_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: -357.515648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.515648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.851256 (E_RNA) where: Base-Base interactions energy: -237.994 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.213 local terms energy: -119.644673 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -24.892 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: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -370.727898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.727898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.266347 (E_RNA) where: Base-Base interactions energy: -241.420 where: short stacking energy: -102.242 Base-Backbone interact. energy: -0.525 local terms energy: -129.321808 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -33.726 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: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -352.604301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.604301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.053515 (E_RNA) where: Base-Base interactions energy: -223.525 where: short stacking energy: -96.540 Base-Backbone interact. energy: -0.475 local terms energy: -129.053713 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -25.675 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -347.409770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.409770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.620435 (E_RNA) where: Base-Base interactions energy: -229.254 where: short stacking energy: -94.512 Base-Backbone interact. energy: -0.449 local terms energy: -117.917713 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -26.764 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -340.975842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.975842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.186592 (E_RNA) where: Base-Base interactions energy: -242.036 where: short stacking energy: -96.769 Base-Backbone interact. energy: 0.977 local terms energy: -100.127123 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -25.022 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: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -461.161693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.161693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.228398 (E_RNA) where: Base-Base interactions energy: -325.040 where: short stacking energy: -123.436 Base-Backbone interact. energy: -1.370 local terms energy: -134.817766 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.067 (S_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: 424 Temperature: 0.950000 Total energy: -446.652113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.652113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.689163 (E_RNA) where: Base-Base interactions energy: -315.513 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.470 local terms energy: -130.705592 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.037 (S_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: 424 Temperature: 1.000000 Total energy: -443.109059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.109059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.378942 (E_RNA) where: Base-Base interactions energy: -303.729 where: short stacking energy: -126.043 Base-Backbone interact. energy: -0.173 local terms energy: -139.476360 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -436.227905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.227905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.146555 (E_RNA) where: Base-Base interactions energy: -319.817 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.412 local terms energy: -117.917240 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -371.870160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.870160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.996937 (E_RNA) where: Base-Base interactions energy: -242.753 where: short stacking energy: -107.266 Base-Backbone interact. energy: -0.697 local terms energy: -128.546854 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -31.218 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -373.195215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.195215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.326160 (E_RNA) where: Base-Base interactions energy: -244.278 where: short stacking energy: -105.425 Base-Backbone interact. energy: -0.309 local terms energy: -128.738642 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -24.968 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: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -374.103026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.103026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.154913 (E_RNA) where: Base-Base interactions energy: -254.946 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.328 local terms energy: -118.881035 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -351.426612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.426612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.839889 (E_RNA) where: Base-Base interactions energy: -234.160 where: short stacking energy: -96.176 Base-Backbone interact. energy: 0.767 local terms energy: -118.446345 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -25.284 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: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -339.147895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.147895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.515395 (E_RNA) where: Base-Base interactions energy: -233.792 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.269 local terms energy: -105.453797 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -21.983 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: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -321.878864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.878864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.919973 (E_RNA) where: Base-Base interactions energy: -201.799 where: short stacking energy: -76.742 Base-Backbone interact. energy: -1.013 local terms energy: -119.108750 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.041 (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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -460.266536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.266536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.266536 (E_RNA) where: Base-Base interactions energy: -330.605 where: short stacking energy: -126.279 Base-Backbone interact. energy: -0.667 local terms energy: -128.994362 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -460.475109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.475109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.728981 (E_RNA) where: Base-Base interactions energy: -323.074 where: short stacking energy: -127.947 Base-Backbone interact. energy: -1.600 local terms energy: -136.054858 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -441.575690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.575690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.636639 (E_RNA) where: Base-Base interactions energy: -304.886 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.012 local terms energy: -136.739064 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -433.102433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.102433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.249797 (E_RNA) where: Base-Base interactions energy: -306.607 where: short stacking energy: -112.218 Base-Backbone interact. energy: 0.154 local terms energy: -126.796870 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -29.979 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -380.014323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.014323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.445630 (E_RNA) where: Base-Base interactions energy: -251.375 where: short stacking energy: -113.286 Base-Backbone interact. energy: -0.076 local terms energy: -128.994787 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -31.919 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: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -376.813885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.813885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.949817 (E_RNA) where: Base-Base interactions energy: -255.893 where: short stacking energy: -116.541 Base-Backbone interact. energy: -0.778 local terms energy: -120.278727 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -38.910 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: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -360.197076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.197076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.029113 (E_RNA) where: Base-Base interactions energy: -230.262 where: short stacking energy: -113.273 Base-Backbone interact. energy: -0.086 local terms energy: -130.680846 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -35.537 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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -343.119461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.119461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.418161 (E_RNA) where: Base-Base interactions energy: -250.855 where: short stacking energy: -101.417 Base-Backbone interact. energy: 1.454 local terms energy: -94.017684 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -1.568 tors. eta vs tors. theta energy: -24.020 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -337.700314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.700314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.875981 (E_RNA) where: Base-Base interactions energy: -237.774 where: short stacking energy: -98.462 Base-Backbone interact. energy: 0.453 local terms energy: -100.555312 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -327.705800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.705800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.230435 (E_RNA) where: Base-Base interactions energy: -223.241 where: short stacking energy: -98.151 Base-Backbone interact. energy: 0.712 local terms energy: -105.701699 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -21.893 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: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -459.037956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.037956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.364593 (E_RNA) where: Base-Base interactions energy: -317.605 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.258 local terms energy: -141.501099 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -33.459 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -446.483510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.483510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.556842 (E_RNA) where: Base-Base interactions energy: -315.826 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.315 local terms energy: -130.415883 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -446.010259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.010259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.115417 (E_RNA) where: Base-Base interactions energy: -312.938 where: short stacking energy: -121.771 Base-Backbone interact. energy: -0.223 local terms energy: -132.954231 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -432.276431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.276431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.398469 (E_RNA) where: Base-Base interactions energy: -299.319 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.361 local terms energy: -132.718407 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -33.735 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: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -388.833763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.833763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.047890 (E_RNA) where: Base-Base interactions energy: -261.558 where: short stacking energy: -115.484 Base-Backbone interact. energy: -1.771 local terms energy: -125.718796 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -30.240 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -382.178589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.178589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.332784 (E_RNA) where: Base-Base interactions energy: -260.953 where: short stacking energy: -103.405 Base-Backbone interact. energy: -0.216 local terms energy: -121.163877 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -29.218 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -366.071399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.071399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.555354 (E_RNA) where: Base-Base interactions energy: -250.989 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.589 local terms energy: -115.977534 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -33.326 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: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -351.819811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.819811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.084151 (E_RNA) where: Base-Base interactions energy: -222.933 where: short stacking energy: -92.014 Base-Backbone interact. energy: -0.510 local terms energy: -128.641840 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -30.418 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: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -341.784386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.784386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.809398 (E_RNA) where: Base-Base interactions energy: -237.807 where: short stacking energy: -92.154 Base-Backbone interact. energy: -0.331 local terms energy: -103.672131 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.025 (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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -326.863239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.863239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.146073 (E_RNA) where: Base-Base interactions energy: -202.908 where: short stacking energy: -87.746 Base-Backbone interact. energy: -0.101 local terms energy: -124.137216 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -22.516 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: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -459.176930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.176930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.284816 (E_RNA) where: Base-Base interactions energy: -334.260 where: short stacking energy: -126.787 Base-Backbone interact. energy: -0.385 local terms energy: -124.640092 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -32.503 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: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -450.999985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.999985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.061254 (E_RNA) where: Base-Base interactions energy: -314.054 where: short stacking energy: -125.413 Base-Backbone interact. energy: -0.528 local terms energy: -136.479907 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -428.450829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.450829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.582214 (E_RNA) where: Base-Base interactions energy: -292.873 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.012 local terms energy: -135.697608 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -30.360 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: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -442.701175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.701175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.717114 (E_RNA) where: Base-Base interactions energy: -300.989 where: short stacking energy: -128.904 Base-Backbone interact. energy: -0.431 local terms energy: -141.297450 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -378.634445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.634445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.789811 (E_RNA) where: Base-Base interactions energy: -261.965 where: short stacking energy: -112.660 Base-Backbone interact. energy: -0.149 local terms energy: -116.675779 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -28.160 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -364.153066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.153066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.399984 (E_RNA) where: Base-Base interactions energy: -256.112 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.102 local terms energy: -108.185609 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -25.416 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -382.056847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.056847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.330735 (E_RNA) where: Base-Base interactions energy: -265.359 where: short stacking energy: -112.521 Base-Backbone interact. energy: -0.534 local terms energy: -116.437274 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -27.931 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -351.324052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.324052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.599840 (E_RNA) where: Base-Base interactions energy: -242.709 where: short stacking energy: -101.112 Base-Backbone interact. energy: 0.551 local terms energy: -109.441547 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -20.573 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: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -331.346788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.346788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.767487 (E_RNA) where: Base-Base interactions energy: -221.268 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.854 local terms energy: -109.644858 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -21.706 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -330.037393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.037393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.052629 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -84.623 Base-Backbone interact. energy: 0.111 local terms energy: -105.647971 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.015 (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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -465.172637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.172637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.615864 (E_RNA) where: Base-Base interactions energy: -322.671 where: short stacking energy: -133.530 Base-Backbone interact. energy: 0.612 local terms energy: -143.556838 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -31.543 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: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -469.352365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.352365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.521730 (E_RNA) where: Base-Base interactions energy: -333.688 where: short stacking energy: -126.040 Base-Backbone interact. energy: -0.629 local terms energy: -135.204507 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -26.554 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: 428 Temperature: 1.000000 Total energy: -438.662020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.662020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.071662 (E_RNA) where: Base-Base interactions energy: -306.909 where: short stacking energy: -122.571 Base-Backbone interact. energy: -0.150 local terms energy: -132.012617 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -33.947 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: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -421.655073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.655073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.849175 (E_RNA) where: Base-Base interactions energy: -293.530 where: short stacking energy: -108.209 Base-Backbone interact. energy: -0.070 local terms energy: -128.249810 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -32.130 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: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -397.673031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.673031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.957463 (E_RNA) where: Base-Base interactions energy: -264.851 where: short stacking energy: -111.067 Base-Backbone interact. energy: -0.660 local terms energy: -132.446168 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -30.438 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -387.561934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.561934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.063599 (E_RNA) where: Base-Base interactions energy: -254.190 where: short stacking energy: -106.388 Base-Backbone interact. energy: -0.911 local terms energy: -132.962464 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -29.438 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -371.543756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.543756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.859041 (E_RNA) where: Base-Base interactions energy: -253.435 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.797 local terms energy: -117.626305 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -26.973 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -354.165150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.165150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.337522 (E_RNA) where: Base-Base interactions energy: -234.212 where: short stacking energy: -100.725 Base-Backbone interact. energy: 3.139 local terms energy: -123.264103 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -25.942 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: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -333.629856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.629856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.661399 (E_RNA) where: Base-Base interactions energy: -229.826 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.617 local terms energy: -103.217837 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.032 (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: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -320.992156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.038135 (E_RNA) where: Base-Base interactions energy: -222.809 where: short stacking energy: -84.771 Base-Backbone interact. energy: 1.735 local terms energy: -99.963968 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.046 (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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -455.876200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.876200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.908242 (E_RNA) where: Base-Base interactions energy: -332.386 where: short stacking energy: -125.975 Base-Backbone interact. energy: -1.367 local terms energy: -123.155316 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -458.227355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.227355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.509559 (E_RNA) where: Base-Base interactions energy: -312.672 where: short stacking energy: -126.813 Base-Backbone interact. energy: 0.275 local terms energy: -146.112550 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -41.427 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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -467.400588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.400588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.725436 (E_RNA) where: Base-Base interactions energy: -327.158 where: short stacking energy: -121.717 Base-Backbone interact. energy: -0.257 local terms energy: -140.310874 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -32.392 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -402.525436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.525436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.573331 (E_RNA) where: Base-Base interactions energy: -279.644 where: short stacking energy: -118.456 Base-Backbone interact. energy: -0.052 local terms energy: -122.877181 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -28.892 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: 429 Temperature: 1.100000 Total energy: -422.716997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.716997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.775086 (E_RNA) where: Base-Base interactions energy: -302.509 where: short stacking energy: -115.339 Base-Backbone interact. energy: -0.490 local terms energy: -119.776396 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -380.822988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.822988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.077278 (E_RNA) where: Base-Base interactions energy: -261.981 where: short stacking energy: -116.504 Base-Backbone interact. energy: -0.197 local terms energy: -118.899771 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -25.452 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: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -388.849594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.849594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.196972 (E_RNA) where: Base-Base interactions energy: -269.047 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.206 local terms energy: -119.943930 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -36.847 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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -349.769711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.769711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.828540 (E_RNA) where: Base-Base interactions energy: -232.258 where: short stacking energy: -103.339 Base-Backbone interact. energy: -0.819 local terms energy: -116.751371 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -351.138868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.138868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.400975 (E_RNA) where: Base-Base interactions energy: -253.853 where: short stacking energy: -94.387 Base-Backbone interact. energy: -0.539 local terms energy: -97.008565 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -22.716 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: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -340.540774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.540774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.963724 (E_RNA) where: Base-Base interactions energy: -232.930 where: short stacking energy: -90.957 Base-Backbone interact. energy: 0.700 local terms energy: -108.732975 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -18.022 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: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -459.745616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.745616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.942212 (E_RNA) where: Base-Base interactions energy: -326.624 where: short stacking energy: -140.346 Base-Backbone interact. energy: -0.152 local terms energy: -133.166243 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -34.518 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -457.735901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.735901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.814110 (E_RNA) where: Base-Base interactions energy: -313.162 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.520 local terms energy: -144.131767 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -35.809 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -454.093871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.093871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.398020 (E_RNA) where: Base-Base interactions energy: -322.781 where: short stacking energy: -119.177 Base-Backbone interact. energy: -0.872 local terms energy: -130.744543 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -31.243 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -388.343836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.343836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.674507 (E_RNA) where: Base-Base interactions energy: -257.083 where: short stacking energy: -110.340 Base-Backbone interact. energy: -0.057 local terms energy: -131.535149 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -32.963 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: 430 Temperature: 1.100000 Total energy: -431.903575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.903575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.065343 (E_RNA) where: Base-Base interactions energy: -306.027 where: short stacking energy: -117.548 Base-Backbone interact. energy: -0.123 local terms energy: -125.914595 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -32.331 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: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -391.596767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.596767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.726662 (E_RNA) where: Base-Base interactions energy: -267.375 where: short stacking energy: -120.488 Base-Backbone interact. energy: 0.707 local terms energy: -125.058566 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -28.966 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -363.883159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.883159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.536840 (E_RNA) where: Base-Base interactions energy: -245.951 where: short stacking energy: -101.236 Base-Backbone interact. energy: -0.841 local terms energy: -117.744974 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -359.794704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.794704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.011164 (E_RNA) where: Base-Base interactions energy: -239.089 where: short stacking energy: -102.672 Base-Backbone interact. energy: -0.303 local terms energy: -120.619158 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -22.741 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: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -348.149779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.149779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.170719 (E_RNA) where: Base-Base interactions energy: -243.229 where: short stacking energy: -99.819 Base-Backbone interact. energy: 0.154 local terms energy: -105.096239 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -309.290104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.290104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.751987 (E_RNA) where: Base-Base interactions energy: -203.186 where: short stacking energy: -81.358 Base-Backbone interact. energy: 1.233 local terms energy: -108.799413 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -27.724 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: 431 Temperature: 0.900000 Total energy: -452.144283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.144283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.216180 (E_RNA) where: Base-Base interactions energy: -326.661 where: short stacking energy: -127.692 Base-Backbone interact. energy: -0.279 local terms energy: -125.276407 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -30.955 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -459.288402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.288402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.476241 (E_RNA) where: Base-Base interactions energy: -319.128 where: short stacking energy: -120.697 Base-Backbone interact. energy: -1.245 local terms energy: -139.102847 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -37.767 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: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -443.662160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.662160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.921360 (E_RNA) where: Base-Base interactions energy: -321.236 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.155 local terms energy: -122.530195 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -24.818 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -447.471518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.471518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.815730 (E_RNA) where: Base-Base interactions energy: -312.433 where: short stacking energy: -122.873 Base-Backbone interact. energy: -1.001 local terms energy: -134.381658 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -29.831 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -378.709195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.709195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.061457 (E_RNA) where: Base-Base interactions energy: -245.185 where: short stacking energy: -109.920 Base-Backbone interact. energy: -0.008 local terms energy: -133.868800 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -29.405 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: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -368.255547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.255547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.497539 (E_RNA) where: Base-Base interactions energy: -253.235 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.972 local terms energy: -114.290082 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -33.973 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: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -360.303533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.303533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.445111 (E_RNA) where: Base-Base interactions energy: -250.954 where: short stacking energy: -101.019 Base-Backbone interact. energy: -0.196 local terms energy: -109.295930 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -30.608 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: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -349.949695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.949695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.994023 (E_RNA) where: Base-Base interactions energy: -236.522 where: short stacking energy: -89.014 Base-Backbone interact. energy: -0.261 local terms energy: -113.211511 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -18.473 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: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -345.895608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.895608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.233571 (E_RNA) where: Base-Base interactions energy: -238.035 where: short stacking energy: -99.814 Base-Backbone interact. energy: -0.341 local terms energy: -107.857578 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -24.177 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -325.326562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.326562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.828332 (E_RNA) where: Base-Base interactions energy: -215.588 where: short stacking energy: -86.049 Base-Backbone interact. energy: -0.189 local terms energy: -110.051792 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -20.578 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: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -458.384045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.384045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.597128 (E_RNA) where: Base-Base interactions energy: -311.905 where: short stacking energy: -128.053 Base-Backbone interact. energy: -0.133 local terms energy: -146.559032 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -41.277 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -451.015721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.015721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.080063 (E_RNA) where: Base-Base interactions energy: -317.457 where: short stacking energy: -124.532 Base-Backbone interact. energy: 0.021 local terms energy: -133.643389 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -442.237826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.237826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.237826 (E_RNA) where: Base-Base interactions energy: -327.748 where: short stacking energy: -122.350 Base-Backbone interact. energy: 0.420 local terms energy: -114.909400 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -435.096420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.096420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.186495 (E_RNA) where: Base-Base interactions energy: -314.364 where: short stacking energy: -121.996 Base-Backbone interact. energy: -0.218 local terms energy: -120.604063 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.090 (S_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: 432 Temperature: 1.100000 Total energy: -373.884518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.884518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.364533 (E_RNA) where: Base-Base interactions energy: -256.695 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.111 local terms energy: -117.558281 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -29.183 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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -386.418343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.418343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.641282 (E_RNA) where: Base-Base interactions energy: -262.966 where: short stacking energy: -113.267 Base-Backbone interact. energy: 1.386 local terms energy: -125.061990 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -30.627 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -367.445332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.445332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.871358 (E_RNA) where: Base-Base interactions energy: -250.317 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.578 local terms energy: -116.976406 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -31.922 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -348.354917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.354917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.287934 (E_RNA) where: Base-Base interactions energy: -236.396 where: short stacking energy: -96.021 Base-Backbone interact. energy: -1.009 local terms energy: -111.882419 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -25.155 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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -341.296313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.296313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.493972 (E_RNA) where: Base-Base interactions energy: -240.313 where: short stacking energy: -95.981 Base-Backbone interact. energy: -1.197 local terms energy: -99.983892 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -23.731 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -336.833240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.833240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.743526 (E_RNA) where: Base-Base interactions energy: -215.445 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.652 local terms energy: -121.645863 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -30.072 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: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -454.723647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.723647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.747826 (E_RNA) where: Base-Base interactions energy: -325.362 where: short stacking energy: -126.061 Base-Backbone interact. energy: -0.867 local terms energy: -128.519214 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -463.569552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.569552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.954045 (E_RNA) where: Base-Base interactions energy: -330.763 where: short stacking energy: -128.582 Base-Backbone interact. energy: 0.469 local terms energy: -133.659955 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -32.519 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -452.941481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.941481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.118216 (E_RNA) where: Base-Base interactions energy: -321.881 where: short stacking energy: -131.288 Base-Backbone interact. energy: -0.717 local terms energy: -130.520250 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -31.926 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: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -446.395071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.395071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.478970 (E_RNA) where: Base-Base interactions energy: -321.645 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.934 local terms energy: -123.899737 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -382.769908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.769908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.789853 (E_RNA) where: Base-Base interactions energy: -255.854 where: short stacking energy: -103.032 Base-Backbone interact. energy: -0.815 local terms energy: -126.120751 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -372.741232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.741232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.191383 (E_RNA) where: Base-Base interactions energy: -258.147 where: short stacking energy: -111.145 Base-Backbone interact. energy: 0.073 local terms energy: -115.117037 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -25.884 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -359.986818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.986818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.334475 (E_RNA) where: Base-Base interactions energy: -237.468 where: short stacking energy: -102.612 Base-Backbone interact. energy: 0.487 local terms energy: -123.352660 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -25.446 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: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -352.376116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.376116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.922942 (E_RNA) where: Base-Base interactions energy: -240.179 where: short stacking energy: -108.087 Base-Backbone interact. energy: 0.647 local terms energy: -113.391397 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -28.743 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -345.882920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.882920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.513869 (E_RNA) where: Base-Base interactions energy: -232.345 where: short stacking energy: -96.816 Base-Backbone interact. energy: -0.377 local terms energy: -113.791537 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -29.023 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -311.504269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.504269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.847848 (E_RNA) where: Base-Base interactions energy: -209.613 where: short stacking energy: -84.099 Base-Backbone interact. energy: 0.932 local terms energy: -103.166676 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -22.235 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -463.555113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.555113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.623121 (E_RNA) where: Base-Base interactions energy: -326.473 where: short stacking energy: -130.508 Base-Backbone interact. energy: -1.282 local terms energy: -135.868298 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -446.756984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.756984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.980518 (E_RNA) where: Base-Base interactions energy: -308.404 where: short stacking energy: -129.401 Base-Backbone interact. energy: -1.062 local terms energy: -137.514251 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -34.141 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: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -451.221941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.221941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.480294 (E_RNA) where: Base-Base interactions energy: -309.335 where: short stacking energy: -124.605 Base-Backbone interact. energy: -0.202 local terms energy: -141.943094 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -36.310 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: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -432.160226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.160226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.278978 (E_RNA) where: Base-Base interactions energy: -306.365 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.438 local terms energy: -125.475781 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -382.483034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.483034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.629056 (E_RNA) where: Base-Base interactions energy: -256.967 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.776 local terms energy: -124.886602 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -27.254 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -365.415226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.415226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.774800 (E_RNA) where: Base-Base interactions energy: -251.585 where: short stacking energy: -111.209 Base-Backbone interact. energy: -0.282 local terms energy: -113.907511 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -32.785 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -365.267911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.267911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.472600 (E_RNA) where: Base-Base interactions energy: -248.039 where: short stacking energy: -107.310 Base-Backbone interact. energy: -1.601 local terms energy: -115.832425 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -356.282208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.282208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.573477 (E_RNA) where: Base-Base interactions energy: -243.018 where: short stacking energy: -105.382 Base-Backbone interact. energy: -0.359 local terms energy: -113.196977 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -30.371 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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -333.342378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.342378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.838947 (E_RNA) where: Base-Base interactions energy: -219.066 where: short stacking energy: -92.058 Base-Backbone interact. energy: -0.210 local terms energy: -114.563032 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -21.409 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: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -349.760428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.760428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.112932 (E_RNA) where: Base-Base interactions energy: -241.013 where: short stacking energy: -111.117 Base-Backbone interact. energy: -0.488 local terms energy: -108.611313 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -30.649 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -469.523906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.523906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.697414 (E_RNA) where: Base-Base interactions energy: -340.000 where: short stacking energy: -125.523 Base-Backbone interact. energy: -0.821 local terms energy: -128.876641 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -35.266 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: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -463.750997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.750997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.872584 (E_RNA) where: Base-Base interactions energy: -325.387 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.408 local terms energy: -138.077653 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -38.050 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -448.363571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.363571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.733282 (E_RNA) where: Base-Base interactions energy: -310.261 where: short stacking energy: -127.764 Base-Backbone interact. energy: -1.530 local terms energy: -136.943013 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -31.877 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -444.265174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.265174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.321448 (E_RNA) where: Base-Base interactions energy: -304.954 where: short stacking energy: -111.381 Base-Backbone interact. energy: -0.980 local terms energy: -138.387075 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -30.215 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: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -384.077642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.077642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.371181 (E_RNA) where: Base-Base interactions energy: -250.707 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.059 local terms energy: -133.605096 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -25.488 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -362.679954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.679954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.741457 (E_RNA) where: Base-Base interactions energy: -232.984 where: short stacking energy: -94.034 Base-Backbone interact. energy: 2.780 local terms energy: -132.537894 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -31.430 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: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -383.334101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.492860 (E_RNA) where: Base-Base interactions energy: -267.812 where: short stacking energy: -120.156 Base-Backbone interact. energy: -0.991 local terms energy: -114.689094 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -30.732 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -349.989233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.989233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.239252 (E_RNA) where: Base-Base interactions energy: -245.375 where: short stacking energy: -114.188 Base-Backbone interact. energy: 0.312 local terms energy: -105.176220 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -30.098 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: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -372.348805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.348805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.965309 (E_RNA) where: Base-Base interactions energy: -254.443 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.015 local terms energy: -118.507524 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -27.230 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -308.671539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.671539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.275975 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -89.142 Base-Backbone interact. energy: -0.043 local terms energy: -104.542467 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -458.258514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.258514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.398805 (E_RNA) where: Base-Base interactions energy: -311.704 where: short stacking energy: -127.054 Base-Backbone interact. energy: -0.146 local terms energy: -146.548670 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -38.181 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: 436 Temperature: 0.950000 Total energy: -454.820192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.820192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.978612 (E_RNA) where: Base-Base interactions energy: -320.658 where: short stacking energy: -123.028 Base-Backbone interact. energy: -0.778 local terms energy: -133.542618 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -35.085 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -453.461094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.461094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.837156 (E_RNA) where: Base-Base interactions energy: -318.390 where: short stacking energy: -121.847 Base-Backbone interact. energy: -1.072 local terms energy: -134.375106 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -31.991 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -445.116450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.116450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.348622 (E_RNA) where: Base-Base interactions energy: -322.345 where: short stacking energy: -126.332 Base-Backbone interact. energy: -0.166 local terms energy: -122.837386 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -34.921 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: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -368.392255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.392255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.806549 (E_RNA) where: Base-Base interactions energy: -259.574 where: short stacking energy: -110.080 Base-Backbone interact. energy: -0.219 local terms energy: -109.013061 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -374.165608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.165608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.249867 (E_RNA) where: Base-Base interactions energy: -254.064 where: short stacking energy: -102.433 Base-Backbone interact. energy: 0.156 local terms energy: -120.342531 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -372.854351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.854351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.943230 (E_RNA) where: Base-Base interactions energy: -247.250 where: short stacking energy: -113.677 Base-Backbone interact. energy: -0.175 local terms energy: -125.518276 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -367.884550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.884550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.176725 (E_RNA) where: Base-Base interactions energy: -252.355 where: short stacking energy: -104.996 Base-Backbone interact. energy: 1.039 local terms energy: -116.860591 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -26.360 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -348.512046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.512046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.688388 (E_RNA) where: Base-Base interactions energy: -234.057 where: short stacking energy: -95.872 Base-Backbone interact. energy: -0.737 local terms energy: -113.894609 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -298.000512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.000512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.004538 (E_RNA) where: Base-Base interactions energy: -209.822 where: short stacking energy: -79.963 Base-Backbone interact. energy: -1.144 local terms energy: -87.039175 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.004 (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: 437 Temperature: 0.900000 Total energy: -463.151225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.151225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.382755 (E_RNA) where: Base-Base interactions energy: -317.151 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.898 local terms energy: -145.333548 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -39.593 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: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -451.007067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.007067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.128962 (E_RNA) where: Base-Base interactions energy: -323.308 where: short stacking energy: -119.536 Base-Backbone interact. energy: -0.418 local terms energy: -127.402245 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -29.165 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -446.414669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.414669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.455471 (E_RNA) where: Base-Base interactions energy: -314.041 where: short stacking energy: -123.166 Base-Backbone interact. energy: -0.078 local terms energy: -132.337153 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -440.674201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.674201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.172803 (E_RNA) where: Base-Base interactions energy: -315.023 where: short stacking energy: -131.367 Base-Backbone interact. energy: -1.424 local terms energy: -124.726668 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -35.329 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -368.886193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.886193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.118848 (E_RNA) where: Base-Base interactions energy: -246.123 where: short stacking energy: -101.721 Base-Backbone interact. energy: 0.223 local terms energy: -123.218949 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -22.952 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -386.542936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.542936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.033055 (E_RNA) where: Base-Base interactions energy: -255.615 where: short stacking energy: -112.115 Base-Backbone interact. energy: -0.954 local terms energy: -130.463595 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -32.685 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: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -379.580119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.580119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.644287 (E_RNA) where: Base-Base interactions energy: -258.944 where: short stacking energy: -109.021 Base-Backbone interact. energy: -0.087 local terms energy: -120.613224 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -357.184775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.184775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.360465 (E_RNA) where: Base-Base interactions energy: -230.069 where: short stacking energy: -103.580 Base-Backbone interact. energy: -0.319 local terms energy: -126.971831 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -361.666214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.666214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.060971 (E_RNA) where: Base-Base interactions energy: -241.715 where: short stacking energy: -105.258 Base-Backbone interact. energy: 0.117 local terms energy: -120.463753 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -29.813 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: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -313.250392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.250392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.704078 (E_RNA) where: Base-Base interactions energy: -214.104 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.883 local terms energy: -99.717165 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -15.562 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: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -463.314311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.314311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.390391 (E_RNA) where: Base-Base interactions energy: -334.252 where: short stacking energy: -123.067 Base-Backbone interact. energy: -0.700 local terms energy: -128.438965 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -29.829 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: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -453.612323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.612323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.747435 (E_RNA) where: Base-Base interactions energy: -312.313 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.617 local terms energy: -140.817431 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -38.515 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -450.822529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.822529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.972402 (E_RNA) where: Base-Base interactions energy: -320.128 where: short stacking energy: -120.918 Base-Backbone interact. energy: -0.141 local terms energy: -130.703430 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -33.787 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -448.835324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.835324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.171741 (E_RNA) where: Base-Base interactions energy: -314.621 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.733 local terms energy: -133.818379 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -30.289 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: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -378.348644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.348644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.580313 (E_RNA) where: Base-Base interactions energy: -264.691 where: short stacking energy: -113.310 Base-Backbone interact. energy: -1.028 local terms energy: -112.862111 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -32.515 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: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -381.418098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.418098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.590203 (E_RNA) where: Base-Base interactions energy: -252.364 where: short stacking energy: -109.319 Base-Backbone interact. energy: -0.097 local terms energy: -129.129458 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -29.742 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -361.595940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.595940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.688749 (E_RNA) where: Base-Base interactions energy: -252.129 where: short stacking energy: -110.584 Base-Backbone interact. energy: -0.398 local terms energy: -109.162140 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -29.995 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -363.367066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.367066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.573754 (E_RNA) where: Base-Base interactions energy: -243.680 where: short stacking energy: -105.756 Base-Backbone interact. energy: -0.688 local terms energy: -119.205951 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -27.924 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: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -355.822672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.822672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.907543 (E_RNA) where: Base-Base interactions energy: -237.751 where: short stacking energy: -97.786 Base-Backbone interact. energy: 0.718 local terms energy: -118.874295 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -24.162 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: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -336.694956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.694956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.763656 (E_RNA) where: Base-Base interactions energy: -229.131 where: short stacking energy: -90.776 Base-Backbone interact. energy: -0.137 local terms energy: -107.495912 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -21.002 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -469.740935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.740935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.910632 (E_RNA) where: Base-Base interactions energy: -327.238 where: short stacking energy: -125.853 Base-Backbone interact. energy: -1.163 local terms energy: -141.510154 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -33.395 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -448.524596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.524596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.565381 (E_RNA) where: Base-Base interactions energy: -321.922 where: short stacking energy: -130.181 Base-Backbone interact. energy: -0.080 local terms energy: -126.562687 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -436.658649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.658649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.813097 (E_RNA) where: Base-Base interactions energy: -305.046 where: short stacking energy: -126.010 Base-Backbone interact. energy: -0.595 local terms energy: -131.172466 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -34.870 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: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -436.791129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.791129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.041536 (E_RNA) where: Base-Base interactions energy: -309.580 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.527 local terms energy: -126.934152 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -30.388 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: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -383.780798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.780798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.908982 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -116.819 Base-Backbone interact. energy: -1.375 local terms energy: -123.034388 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -26.405 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: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -373.592703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.592703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.991891 (E_RNA) where: Base-Base interactions energy: -245.753 where: short stacking energy: -107.339 Base-Backbone interact. energy: -0.078 local terms energy: -128.160627 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -30.629 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -373.381589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.381589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.631116 (E_RNA) where: Base-Base interactions energy: -263.786 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.923 local terms energy: -108.921788 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -31.454 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: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -345.944749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.944749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.257124 (E_RNA) where: Base-Base interactions energy: -231.574 where: short stacking energy: -94.445 Base-Backbone interact. energy: -0.175 local terms energy: -114.507709 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -25.541 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: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -350.072634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.072634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.378266 (E_RNA) where: Base-Base interactions energy: -240.443 where: short stacking energy: -98.242 Base-Backbone interact. energy: 2.117 local terms energy: -112.052644 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -25.719 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: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -340.108623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.108623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.999368 (E_RNA) where: Base-Base interactions energy: -231.509 where: short stacking energy: -103.779 Base-Backbone interact. energy: -0.203 local terms energy: -109.287489 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -30.667 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -465.121896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.121896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.193664 (E_RNA) where: Base-Base interactions energy: -324.220 where: short stacking energy: -127.887 Base-Backbone interact. energy: -0.785 local terms energy: -140.188870 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -35.810 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -448.729666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.729666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.876565 (E_RNA) where: Base-Base interactions energy: -312.256 where: short stacking energy: -116.381 Base-Backbone interact. energy: 1.003 local terms energy: -137.623786 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -32.057 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: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -434.834232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.834232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.847284 (E_RNA) where: Base-Base interactions energy: -310.632 where: short stacking energy: -130.017 Base-Backbone interact. energy: -0.244 local terms energy: -123.971646 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -428.390238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.390238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.009685 (E_RNA) where: Base-Base interactions energy: -318.148 where: short stacking energy: -126.747 Base-Backbone interact. energy: -1.186 local terms energy: -109.675518 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -31.369 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: 440 Temperature: 1.100000 Total energy: -387.793339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.793339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.163948 (E_RNA) where: Base-Base interactions energy: -254.994 where: short stacking energy: -112.320 Base-Backbone interact. energy: 0.025 local terms energy: -133.194591 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -371.983313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.983313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.328179 (E_RNA) where: Base-Base interactions energy: -244.631 where: short stacking energy: -108.051 Base-Backbone interact. energy: 0.141 local terms energy: -127.837903 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -29.579 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: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -366.788495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.788495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126038 (E_RNA) where: Base-Base interactions energy: -244.264 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.283 local terms energy: -122.578616 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -32.100 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -380.539823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.539823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.673318 (E_RNA) where: Base-Base interactions energy: -259.501 where: short stacking energy: -125.685 Base-Backbone interact. energy: -0.645 local terms energy: -120.527313 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -34.480 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: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -351.948938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.948938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.031436 (E_RNA) where: Base-Base interactions energy: -244.617 where: short stacking energy: -107.766 Base-Backbone interact. energy: 0.884 local terms energy: -108.298795 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -27.429 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -328.206140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.206140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.601300 (E_RNA) where: Base-Base interactions energy: -225.670 where: short stacking energy: -95.271 Base-Backbone interact. energy: 0.224 local terms energy: -103.155899 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -23.601 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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -462.273346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.273346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.273346 (E_RNA) where: Base-Base interactions energy: -320.540 where: short stacking energy: -126.098 Base-Backbone interact. energy: -0.420 local terms energy: -141.313398 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -453.013772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.013772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.352291 (E_RNA) where: Base-Base interactions energy: -315.242 where: short stacking energy: -129.135 Base-Backbone interact. energy: 0.123 local terms energy: -138.233300 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -32.703 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: 441 Temperature: 1.000000 Total energy: -458.697688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.697688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.727925 (E_RNA) where: Base-Base interactions energy: -323.756 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.328 local terms energy: -134.644033 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.030 (S_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: 441 Temperature: 1.050000 Total energy: -440.520575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.520575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.695472 (E_RNA) where: Base-Base interactions energy: -326.565 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.888 local terms energy: -114.242865 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -373.332863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.332863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.401570 (E_RNA) where: Base-Base interactions energy: -246.849 where: short stacking energy: -99.955 Base-Backbone interact. energy: -0.700 local terms energy: -125.852984 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -31.341 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -365.848157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.848157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.892805 (E_RNA) where: Base-Base interactions energy: -240.996 where: short stacking energy: -102.521 Base-Backbone interact. energy: -1.126 local terms energy: -123.770473 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.045 (S_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: 441 Temperature: 1.200000 Total energy: -350.155741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.155741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.970855 (E_RNA) where: Base-Base interactions energy: -236.796 where: short stacking energy: -109.392 Base-Backbone interact. energy: -0.533 local terms energy: -113.642099 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -29.019 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -342.909309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.909309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.052850 (E_RNA) where: Base-Base interactions energy: -238.528 where: short stacking energy: -98.715 Base-Backbone interact. energy: 0.386 local terms energy: -104.910929 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -23.254 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -345.955759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.955759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.408753 (E_RNA) where: Base-Base interactions energy: -235.260 where: short stacking energy: -104.432 Base-Backbone interact. energy: -0.022 local terms energy: -111.126830 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -29.112 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: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -336.834038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.834038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.187727 (E_RNA) where: Base-Base interactions energy: -225.991 where: short stacking energy: -104.023 Base-Backbone interact. energy: -0.113 local terms energy: -111.084095 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -21.358 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: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -467.240158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.240158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.304564 (E_RNA) where: Base-Base interactions energy: -321.527 where: short stacking energy: -130.353 Base-Backbone interact. energy: -0.796 local terms energy: -144.981301 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -455.463762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.463762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.788142 (E_RNA) where: Base-Base interactions energy: -315.934 where: short stacking energy: -124.985 Base-Backbone interact. energy: -1.025 local terms energy: -138.829202 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -36.222 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -446.116004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.116004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.292321 (E_RNA) where: Base-Base interactions energy: -311.222 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.012 local terms energy: -135.058469 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -435.425935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.425935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.701931 (E_RNA) where: Base-Base interactions energy: -328.448 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.239 local terms energy: -108.014869 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -30.879 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: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -385.883085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.883085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.027372 (E_RNA) where: Base-Base interactions energy: -257.502 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.891 local terms energy: -127.634443 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -32.780 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: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -367.680903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.680903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.847398 (E_RNA) where: Base-Base interactions energy: -245.052 where: short stacking energy: -110.059 Base-Backbone interact. energy: -0.142 local terms energy: -122.652870 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -27.718 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -356.716633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.716633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.926009 (E_RNA) where: Base-Base interactions energy: -244.754 where: short stacking energy: -103.704 Base-Backbone interact. energy: 0.584 local terms energy: -112.756467 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -343.921550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.921550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.692158 (E_RNA) where: Base-Base interactions energy: -218.092 where: short stacking energy: -99.933 Base-Backbone interact. energy: -0.175 local terms energy: -126.425964 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -343.799483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.799483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.051002 (E_RNA) where: Base-Base interactions energy: -233.801 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.074 local terms energy: -110.175685 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -22.997 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: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -331.198244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.198244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.635518 (E_RNA) where: Base-Base interactions energy: -226.886 where: short stacking energy: -98.992 Base-Backbone interact. energy: -0.297 local terms energy: -104.452730 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -26.267 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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -470.785272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.785272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.942612 (E_RNA) where: Base-Base interactions energy: -326.001 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.715 local terms energy: -144.226962 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.157 (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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -451.428189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.428189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.630556 (E_RNA) where: Base-Base interactions energy: -321.935 where: short stacking energy: -126.265 Base-Backbone interact. energy: -0.966 local terms energy: -128.729533 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -32.416 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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -445.508948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.508948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.954686 (E_RNA) where: Base-Base interactions energy: -309.882 where: short stacking energy: -114.308 Base-Backbone interact. energy: -1.561 local terms energy: -134.511323 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -29.942 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: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -436.496318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.496318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.880640 (E_RNA) where: Base-Base interactions energy: -317.352 where: short stacking energy: -129.323 Base-Backbone interact. energy: 1.029 local terms energy: -122.557497 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -385.702779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.702779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.720836 (E_RNA) where: Base-Base interactions energy: -260.366 where: short stacking energy: -118.943 Base-Backbone interact. energy: -1.031 local terms energy: -124.323325 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 0.018 (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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -363.597553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.597553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.715639 (E_RNA) where: Base-Base interactions energy: -243.172 where: short stacking energy: -100.618 Base-Backbone interact. energy: -0.070 local terms energy: -120.473966 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -357.852817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.852817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.004635 (E_RNA) where: Base-Base interactions energy: -245.679 where: short stacking energy: -109.217 Base-Backbone interact. energy: 0.641 local terms energy: -112.966466 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -26.502 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: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -366.961551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.961551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.073211 (E_RNA) where: Base-Base interactions energy: -254.428 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.500 local terms energy: -112.145704 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -23.891 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: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -332.988295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.988295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.441969 (E_RNA) where: Base-Base interactions energy: -223.951 where: short stacking energy: -95.402 Base-Backbone interact. energy: -0.214 local terms energy: -109.277425 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -27.069 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: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -335.905307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.905307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559714 (E_RNA) where: Base-Base interactions energy: -222.669 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.520 local terms energy: -113.370465 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -22.760 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -465.148192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.148192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.230868 (E_RNA) where: Base-Base interactions energy: -324.604 where: short stacking energy: -133.091 Base-Backbone interact. energy: -0.340 local terms energy: -140.286607 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -450.328037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.328037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.518046 (E_RNA) where: Base-Base interactions energy: -312.203 where: short stacking energy: -119.711 Base-Backbone interact. energy: -0.221 local terms energy: -138.094449 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -35.709 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -452.421434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.421434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.731461 (E_RNA) where: Base-Base interactions energy: -324.911 where: short stacking energy: -132.866 Base-Backbone interact. energy: -1.183 local terms energy: -127.636971 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -449.446586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.446586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.558357 (E_RNA) where: Base-Base interactions energy: -312.351 where: short stacking energy: -121.619 Base-Backbone interact. energy: -0.217 local terms energy: -136.990368 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -31.426 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -379.258317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.258317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.363563 (E_RNA) where: Base-Base interactions energy: -253.875 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.488 local terms energy: -125.000660 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -362.616830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.616830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.670416 (E_RNA) where: Base-Base interactions energy: -247.187 where: short stacking energy: -108.115 Base-Backbone interact. energy: 0.600 local terms energy: -116.083835 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -26.825 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: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -374.302660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.302660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.459589 (E_RNA) where: Base-Base interactions energy: -244.120 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.772 local terms energy: -129.567548 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -356.352070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.352070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.784358 (E_RNA) where: Base-Base interactions energy: -238.287 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.137 local terms energy: -118.360586 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -20.555 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -351.158133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.158133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.741833 (E_RNA) where: Base-Base interactions energy: -243.048 where: short stacking energy: -101.392 Base-Backbone interact. energy: 0.220 local terms energy: -108.914396 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -21.540 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: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -327.071034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.071034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.369577 (E_RNA) where: Base-Base interactions energy: -235.341 where: short stacking energy: -95.710 Base-Backbone interact. energy: -0.145 local terms energy: -91.882958 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -23.162 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: 445 Temperature: 0.900000 Total energy: -458.094522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.094522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.137408 (E_RNA) where: Base-Base interactions energy: -317.890 where: short stacking energy: -131.615 Base-Backbone interact. energy: -1.118 local terms energy: -139.129745 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -467.336465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.336465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.394620 (E_RNA) where: Base-Base interactions energy: -335.519 where: short stacking energy: -124.758 Base-Backbone interact. energy: -0.456 local terms energy: -132.419607 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -24.966 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: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -433.193511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.193511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.239937 (E_RNA) where: Base-Base interactions energy: -297.615 where: short stacking energy: -114.178 Base-Backbone interact. energy: -0.508 local terms energy: -135.116405 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -389.381462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.381462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.634592 (E_RNA) where: Base-Base interactions energy: -264.467 where: short stacking energy: -107.037 Base-Backbone interact. energy: 1.422 local terms energy: -126.589770 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -24.893 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -425.960365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.960365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.479497 (E_RNA) where: Base-Base interactions energy: -297.085 where: short stacking energy: -117.804 Base-Backbone interact. energy: -0.283 local terms energy: -129.111359 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -32.885 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -378.080993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.080993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.286531 (E_RNA) where: Base-Base interactions energy: -256.726 where: short stacking energy: -107.891 Base-Backbone interact. energy: -0.281 local terms energy: -121.278761 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -29.807 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: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -361.669111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.669111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.904078 (E_RNA) where: Base-Base interactions energy: -243.816 where: short stacking energy: -105.745 Base-Backbone interact. energy: -1.400 local terms energy: -116.688343 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -27.573 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: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -345.916795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.916795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.287392 (E_RNA) where: Base-Base interactions energy: -237.371 where: short stacking energy: -96.811 Base-Backbone interact. energy: 2.191 local terms energy: -111.107154 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -20.364 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: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -361.766866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.766866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.994574 (E_RNA) where: Base-Base interactions energy: -251.372 where: short stacking energy: -113.518 Base-Backbone interact. energy: 1.615 local terms energy: -112.237505 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -21.525 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: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -330.942244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.942244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.170066 (E_RNA) where: Base-Base interactions energy: -234.494 where: short stacking energy: -96.976 Base-Backbone interact. energy: -0.492 local terms energy: -96.183511 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -20.097 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: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -467.220967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.220967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.339061 (E_RNA) where: Base-Base interactions energy: -330.177 where: short stacking energy: -117.582 Base-Backbone interact. energy: -1.691 local terms energy: -137.471146 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -460.944658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.944658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.078144 (E_RNA) where: Base-Base interactions energy: -317.202 where: short stacking energy: -130.311 Base-Backbone interact. energy: 1.018 local terms energy: -144.894072 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -41.081 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: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -437.049456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.049456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.062171 (E_RNA) where: Base-Base interactions energy: -306.276 where: short stacking energy: -114.612 Base-Backbone interact. energy: -0.383 local terms energy: -130.402856 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -391.046519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.046519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.308958 (E_RNA) where: Base-Base interactions energy: -255.233 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.906 local terms energy: -135.169802 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -29.638 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: 446 Temperature: 1.100000 Total energy: -375.819474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.819474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.817319 (E_RNA) where: Base-Base interactions energy: -254.375 where: short stacking energy: -102.659 Base-Backbone interact. energy: -0.156 local terms energy: -123.286767 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -420.252681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.252681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.673527 (E_RNA) where: Base-Base interactions energy: -301.729 where: short stacking energy: -108.612 Base-Backbone interact. energy: 0.258 local terms energy: -119.202780 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -30.069 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -354.020843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.020843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.194825 (E_RNA) where: Base-Base interactions energy: -237.343 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.758 local terms energy: -116.093271 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -24.022 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: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -360.473363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.473363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.625138 (E_RNA) where: Base-Base interactions energy: -235.749 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.016 local terms energy: -124.860280 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -26.484 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: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -341.121994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.121994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145400 (E_RNA) where: Base-Base interactions energy: -236.445 where: short stacking energy: -95.302 Base-Backbone interact. energy: 1.528 local terms energy: -106.229225 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -338.668088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.668088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.851417 (E_RNA) where: Base-Base interactions energy: -238.945 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.689 local terms energy: -99.217549 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -19.553 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -468.632045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.632045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.698636 (E_RNA) where: Base-Base interactions energy: -329.338 where: short stacking energy: -132.202 Base-Backbone interact. energy: -1.379 local terms energy: -138.981788 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -32.887 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: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -441.830980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.830980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.890566 (E_RNA) where: Base-Base interactions energy: -307.212 where: short stacking energy: -120.215 Base-Backbone interact. energy: -0.172 local terms energy: -134.506464 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -30.576 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: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -446.863523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.863523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.044394 (E_RNA) where: Base-Base interactions energy: -319.181 where: short stacking energy: -132.554 Base-Backbone interact. energy: -0.080 local terms energy: -127.783422 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -36.737 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: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -408.175142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.175142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.219207 (E_RNA) where: Base-Base interactions energy: -276.861 where: short stacking energy: -119.849 Base-Backbone interact. energy: -0.198 local terms energy: -131.160696 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -33.136 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -372.362868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.362868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.627053 (E_RNA) where: Base-Base interactions energy: -248.754 where: short stacking energy: -99.017 Base-Backbone interact. energy: -0.496 local terms energy: -123.376490 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -25.555 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: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -422.926402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.926402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.037620 (E_RNA) where: Base-Base interactions energy: -304.570 where: short stacking energy: -120.642 Base-Backbone interact. energy: -0.273 local terms energy: -118.193898 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -31.583 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: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -361.393447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.393447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.560578 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -108.924 Base-Backbone interact. energy: -0.640 local terms energy: -107.417277 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -31.397 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: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -360.706445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.706445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.905047 (E_RNA) where: Base-Base interactions energy: -238.308 where: short stacking energy: -97.758 Base-Backbone interact. energy: 0.683 local terms energy: -123.280661 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -29.546 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: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -353.051213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.051213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.220708 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -100.047 Base-Backbone interact. energy: -0.077 local terms energy: -110.583888 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -30.869 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -356.086802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.086802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.774035 (E_RNA) where: Base-Base interactions energy: -240.541 where: short stacking energy: -115.285 Base-Backbone interact. energy: 0.699 local terms energy: -116.931351 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -29.136 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: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -472.316132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.316132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.551375 (E_RNA) where: Base-Base interactions energy: -338.232 where: short stacking energy: -138.058 Base-Backbone interact. energy: -1.159 local terms energy: -134.160721 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -31.019 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: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -449.736886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.736886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.874148 (E_RNA) where: Base-Base interactions energy: -320.876 where: short stacking energy: -123.507 Base-Backbone interact. energy: 0.475 local terms energy: -129.473974 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -31.228 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: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -449.949735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.949735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.146938 (E_RNA) where: Base-Base interactions energy: -316.172 where: short stacking energy: -134.364 Base-Backbone interact. energy: -0.963 local terms energy: -133.011897 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -40.875 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -410.960061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.960061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.176319 (E_RNA) where: Base-Base interactions energy: -272.843 where: short stacking energy: -112.049 Base-Backbone interact. energy: -0.146 local terms energy: -138.187456 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -32.449 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: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -437.572119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.572119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.712290 (E_RNA) where: Base-Base interactions energy: -313.091 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.718 local terms energy: -125.903397 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -376.403251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.403251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.567368 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -115.434 Base-Backbone interact. energy: -1.283 local terms energy: -109.887833 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -2.369 tors. eta vs tors. theta energy: -27.242 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: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -356.316390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.316390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.676129 (E_RNA) where: Base-Base interactions energy: -247.038 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.503 local terms energy: -109.134653 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -23.462 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: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -333.142339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.142339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.382785 (E_RNA) where: Base-Base interactions energy: -219.824 where: short stacking energy: -89.369 Base-Backbone interact. energy: 1.024 local terms energy: -114.582973 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -23.263 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -353.794285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.794285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.199807 (E_RNA) where: Base-Base interactions energy: -240.654 where: short stacking energy: -101.286 Base-Backbone interact. energy: -0.431 local terms energy: -113.115322 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -30.288 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -342.688425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.688425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.948598 (E_RNA) where: Base-Base interactions energy: -232.443 where: short stacking energy: -98.648 Base-Backbone interact. energy: 0.040 local terms energy: -110.545549 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -28.061 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -463.929406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.929406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.438813 (E_RNA) where: Base-Base interactions energy: -332.571 where: short stacking energy: -124.567 Base-Backbone interact. energy: -0.931 local terms energy: -131.936573 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -449.402286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.402286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.826971 (E_RNA) where: Base-Base interactions energy: -303.007 where: short stacking energy: -133.130 Base-Backbone interact. energy: -0.649 local terms energy: -146.170372 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -450.576702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.576702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.971387 (E_RNA) where: Base-Base interactions energy: -312.298 where: short stacking energy: -121.796 Base-Backbone interact. energy: -1.260 local terms energy: -137.413374 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -32.573 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -440.783856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.783856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.037040 (E_RNA) where: Base-Base interactions energy: -309.259 where: short stacking energy: -116.710 Base-Backbone interact. energy: -1.326 local terms energy: -132.451780 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -379.378191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.378191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.525987 (E_RNA) where: Base-Base interactions energy: -256.446 where: short stacking energy: -106.161 Base-Backbone interact. energy: 0.105 local terms energy: -123.184536 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -26.561 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: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -371.250594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.250594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.356597 (E_RNA) where: Base-Base interactions energy: -246.144 where: short stacking energy: -104.668 Base-Backbone interact. energy: 1.140 local terms energy: -126.351761 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -363.174604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.174604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.593200 (E_RNA) where: Base-Base interactions energy: -243.186 where: short stacking energy: -105.783 Base-Backbone interact. energy: -0.154 local terms energy: -120.253216 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -29.114 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -353.811134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.811134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.948570 (E_RNA) where: Base-Base interactions energy: -240.008 where: short stacking energy: -102.603 Base-Backbone interact. energy: -0.651 local terms energy: -113.289296 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -26.711 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -344.595775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.595775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.088704 (E_RNA) where: Base-Base interactions energy: -225.012 where: short stacking energy: -93.700 Base-Backbone interact. energy: -0.378 local terms energy: -119.699080 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -333.122521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.122521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.436068 (E_RNA) where: Base-Base interactions energy: -219.669 where: short stacking energy: -94.033 Base-Backbone interact. energy: -0.090 local terms energy: -113.676832 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -471.084458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.084458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.158063 (E_RNA) where: Base-Base interactions energy: -329.118 where: short stacking energy: -135.148 Base-Backbone interact. energy: -1.417 local terms energy: -140.623454 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.074 (S_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: 450 Temperature: 0.950000 Total energy: -451.024783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.024783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.954470 (E_RNA) where: Base-Base interactions energy: -310.057 where: short stacking energy: -119.497 Base-Backbone interact. energy: -0.401 local terms energy: -141.496684 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -452.134763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.134763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.405253 (E_RNA) where: Base-Base interactions energy: -320.426 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.750 local terms energy: -131.229706 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -447.112774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.112774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.470543 (E_RNA) where: Base-Base interactions energy: -319.690 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.012 local terms energy: -129.768481 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -371.366867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.366867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.563889 (E_RNA) where: Base-Base interactions energy: -246.668 where: short stacking energy: -99.215 Base-Backbone interact. energy: 0.687 local terms energy: -125.582984 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -27.859 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: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -360.023656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.023656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.602907 (E_RNA) where: Base-Base interactions energy: -234.940 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.591 local terms energy: -125.072154 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -31.028 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -363.582967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.582967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.958507 (E_RNA) where: Base-Base interactions energy: -251.127 where: short stacking energy: -112.781 Base-Backbone interact. energy: 0.224 local terms energy: -113.054765 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -26.003 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: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -362.893566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.893566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.233955 (E_RNA) where: Base-Base interactions energy: -251.032 where: short stacking energy: -106.624 Base-Backbone interact. energy: -1.299 local terms energy: -110.902873 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -28.269 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: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -336.756103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.756103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.586209 (E_RNA) where: Base-Base interactions energy: -226.092 where: short stacking energy: -102.291 Base-Backbone interact. energy: 1.142 local terms energy: -112.636573 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -20.706 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -329.288311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.288311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.301292 (E_RNA) where: Base-Base interactions energy: -226.222 where: short stacking energy: -96.186 Base-Backbone interact. energy: -0.498 local terms energy: -103.580692 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -20.779 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -478.610450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.610450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.068901 (E_RNA) where: Base-Base interactions energy: -323.325 where: short stacking energy: -139.110 Base-Backbone interact. energy: -0.669 local terms energy: -155.075786 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -43.316 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -436.551345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.551345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.795170 (E_RNA) where: Base-Base interactions energy: -313.047 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.210 local terms energy: -123.537658 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -25.710 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -442.537332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.537332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.826172 (E_RNA) where: Base-Base interactions energy: -316.933 where: short stacking energy: -114.299 Base-Backbone interact. energy: 0.669 local terms energy: -128.561962 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -32.560 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -387.145833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.145833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.464038 (E_RNA) where: Base-Base interactions energy: -260.347 where: short stacking energy: -110.273 Base-Backbone interact. energy: -0.298 local terms energy: -126.818327 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -26.606 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: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -435.314085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.314085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.030040 (E_RNA) where: Base-Base interactions energy: -298.202 where: short stacking energy: -123.345 Base-Backbone interact. energy: -0.422 local terms energy: -137.405884 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -32.343 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: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -367.064638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.064638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.340718 (E_RNA) where: Base-Base interactions energy: -249.267 where: short stacking energy: -101.202 Base-Backbone interact. energy: -2.152 local terms energy: -115.921267 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -24.771 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: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -360.430459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.430459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.116453 (E_RNA) where: Base-Base interactions energy: -232.701 where: short stacking energy: -100.661 Base-Backbone interact. energy: -0.838 local terms energy: -127.577720 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -28.643 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -344.632678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.632678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.823290 (E_RNA) where: Base-Base interactions energy: -230.979 where: short stacking energy: -104.435 Base-Backbone interact. energy: -0.218 local terms energy: -113.626656 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -27.351 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: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -339.465339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.465339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.941478 (E_RNA) where: Base-Base interactions energy: -238.116 where: short stacking energy: -100.115 Base-Backbone interact. energy: 0.956 local terms energy: -102.781986 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -26.209 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -339.230077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.230077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.412921 (E_RNA) where: Base-Base interactions energy: -238.439 where: short stacking energy: -90.068 Base-Backbone interact. energy: -0.173 local terms energy: -100.800568 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -19.837 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: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -468.724415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.724415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.748230 (E_RNA) where: Base-Base interactions energy: -322.414 where: short stacking energy: -129.725 Base-Backbone interact. energy: -0.113 local terms energy: -146.221501 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -456.159845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.159845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.209676 (E_RNA) where: Base-Base interactions energy: -317.274 where: short stacking energy: -115.719 Base-Backbone interact. energy: -1.121 local terms energy: -137.814804 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -388.581259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.581259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.737238 (E_RNA) where: Base-Base interactions energy: -260.158 where: short stacking energy: -116.397 Base-Backbone interact. energy: -0.201 local terms energy: -128.378762 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -24.531 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: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -425.730088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.730088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.127634 (E_RNA) where: Base-Base interactions energy: -307.637 where: short stacking energy: -110.548 Base-Backbone interact. energy: -1.506 local terms energy: -118.984385 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 2.398 (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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -435.436331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.436331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.013528 (E_RNA) where: Base-Base interactions energy: -315.369 where: short stacking energy: -125.741 Base-Backbone interact. energy: -1.075 local terms energy: -119.569044 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -32.426 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: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -364.006540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.006540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.076312 (E_RNA) where: Base-Base interactions energy: -251.742 where: short stacking energy: -103.368 Base-Backbone interact. energy: 1.646 local terms energy: -113.980816 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -24.848 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -354.666435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.666435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.082953 (E_RNA) where: Base-Base interactions energy: -232.379 where: short stacking energy: -96.555 Base-Backbone interact. energy: 0.901 local terms energy: -123.605729 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -23.567 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -358.893565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.893565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.368337 (E_RNA) where: Base-Base interactions energy: -241.396 where: short stacking energy: -100.982 Base-Backbone interact. energy: -0.961 local terms energy: -117.011485 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -24.856 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -339.154741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.154741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.941107 (E_RNA) where: Base-Base interactions energy: -222.724 where: short stacking energy: -90.951 Base-Backbone interact. energy: -0.533 local terms energy: -117.683446 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -320.421770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.421770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.590575 (E_RNA) where: Base-Base interactions energy: -221.008 where: short stacking energy: -84.955 Base-Backbone interact. energy: 0.046 local terms energy: -99.628940 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -18.878 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -472.127960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.127960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.315471 (E_RNA) where: Base-Base interactions energy: -328.627 where: short stacking energy: -124.746 Base-Backbone interact. energy: -1.303 local terms energy: -142.385607 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -37.332 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: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -451.653235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.653235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.847693 (E_RNA) where: Base-Base interactions energy: -326.572 where: short stacking energy: -124.738 Base-Backbone interact. energy: -1.507 local terms energy: -123.769166 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -32.690 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -376.444839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.444839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.546690 (E_RNA) where: Base-Base interactions energy: -257.091 where: short stacking energy: -112.957 Base-Backbone interact. energy: 0.030 local terms energy: -119.485561 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -25.979 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -448.916195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.916195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.549401 (E_RNA) where: Base-Base interactions energy: -315.071 where: short stacking energy: -123.976 Base-Backbone interact. energy: 0.070 local terms energy: -135.547683 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -432.919192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.919192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.154196 (E_RNA) where: Base-Base interactions energy: -307.669 where: short stacking energy: -116.044 Base-Backbone interact. energy: -0.528 local terms energy: -124.957366 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -362.139608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.139608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.505303 (E_RNA) where: Base-Base interactions energy: -242.775 where: short stacking energy: -102.966 Base-Backbone interact. energy: -0.530 local terms energy: -119.200674 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -380.747510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.747510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.802329 (E_RNA) where: Base-Base interactions energy: -251.610 where: short stacking energy: -104.894 Base-Backbone interact. energy: -0.640 local terms energy: -128.551999 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -29.125 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -351.928001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.928001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.214079 (E_RNA) where: Base-Base interactions energy: -228.626 where: short stacking energy: -96.655 Base-Backbone interact. energy: 0.296 local terms energy: -123.884155 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -334.920361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.920361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.443407 (E_RNA) where: Base-Base interactions energy: -227.781 where: short stacking energy: -92.817 Base-Backbone interact. energy: -0.296 local terms energy: -107.367116 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -24.678 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -335.792584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.792584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.048158 (E_RNA) where: Base-Base interactions energy: -229.113 where: short stacking energy: -88.804 Base-Backbone interact. energy: -0.843 local terms energy: -106.091717 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -27.369 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -464.392158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.392158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.573853 (E_RNA) where: Base-Base interactions energy: -324.560 where: short stacking energy: -130.080 Base-Backbone interact. energy: -0.403 local terms energy: -139.611072 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -446.836876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.836876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.922388 (E_RNA) where: Base-Base interactions energy: -304.473 where: short stacking energy: -122.975 Base-Backbone interact. energy: -0.336 local terms energy: -142.112970 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -455.057316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.057316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.278653 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -121.382 Base-Backbone interact. energy: 0.940 local terms energy: -141.490190 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -376.977631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.977631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.322489 (E_RNA) where: Base-Base interactions energy: -250.980 where: short stacking energy: -111.591 Base-Backbone interact. energy: -0.919 local terms energy: -125.423932 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -31.154 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: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -439.805335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.805335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.004329 (E_RNA) where: Base-Base interactions energy: -302.491 where: short stacking energy: -126.673 Base-Backbone interact. energy: -0.535 local terms energy: -136.978349 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -35.851 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: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -359.731164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.731164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.817702 (E_RNA) where: Base-Base interactions energy: -250.248 where: short stacking energy: -108.739 Base-Backbone interact. energy: -0.412 local terms energy: -109.157749 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -389.551238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.551238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.631895 (E_RNA) where: Base-Base interactions energy: -263.235 where: short stacking energy: -118.718 Base-Backbone interact. energy: -0.443 local terms energy: -125.953583 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -352.904073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.904073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.057119 (E_RNA) where: Base-Base interactions energy: -240.758 where: short stacking energy: -103.329 Base-Backbone interact. energy: 2.438 local terms energy: -114.736646 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -333.722458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.722458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.002716 (E_RNA) where: Base-Base interactions energy: -232.941 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.312 local terms energy: -100.749916 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -22.435 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: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -343.939396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.939396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.138255 (E_RNA) where: Base-Base interactions energy: -234.207 where: short stacking energy: -100.441 Base-Backbone interact. energy: 0.424 local terms energy: -110.355365 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -25.519 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -469.285990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.285990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.395339 (E_RNA) where: Base-Base interactions energy: -334.890 where: short stacking energy: -133.517 Base-Backbone interact. energy: -0.336 local terms energy: -134.169602 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -33.117 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: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -461.862858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.862858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.999424 (E_RNA) where: Base-Base interactions energy: -324.117 where: short stacking energy: -128.248 Base-Backbone interact. energy: -1.382 local terms energy: -136.500020 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -33.146 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -451.962704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.962704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.241229 (E_RNA) where: Base-Base interactions energy: -316.920 where: short stacking energy: -118.522 Base-Backbone interact. energy: -1.205 local terms energy: -134.116192 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -31.334 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -440.119028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.119028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.817338 (E_RNA) where: Base-Base interactions energy: -296.487 where: short stacking energy: -121.706 Base-Backbone interact. energy: -1.893 local terms energy: -142.436659 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -34.785 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -398.406583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.406583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.539657 (E_RNA) where: Base-Base interactions energy: -261.979 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.463 local terms energy: -136.097566 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -31.834 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: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -395.673016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.673016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.856129 (E_RNA) where: Base-Base interactions energy: -268.157 where: short stacking energy: -113.119 Base-Backbone interact. energy: -1.593 local terms energy: -126.105825 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -32.217 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: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -361.568016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.568016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.120503 (E_RNA) where: Base-Base interactions energy: -250.036 where: short stacking energy: -98.553 Base-Backbone interact. energy: -0.583 local terms energy: -111.501551 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -24.823 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: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -347.373029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.373029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.733947 (E_RNA) where: Base-Base interactions energy: -233.798 where: short stacking energy: -92.298 Base-Backbone interact. energy: 1.876 local terms energy: -115.812241 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -23.963 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: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -323.757962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.757962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.166828 (E_RNA) where: Base-Base interactions energy: -228.808 where: short stacking energy: -87.618 Base-Backbone interact. energy: -0.343 local terms energy: -95.015935 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -25.573 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: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -331.514829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.514829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.816808 (E_RNA) where: Base-Base interactions energy: -234.216 where: short stacking energy: -99.954 Base-Backbone interact. energy: -1.404 local terms energy: -96.197035 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -28.148 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -461.464052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.464052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.641262 (E_RNA) where: Base-Base interactions energy: -316.153 where: short stacking energy: -131.838 Base-Backbone interact. energy: -0.225 local terms energy: -145.263535 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -34.968 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: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -454.828308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.828308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.920099 (E_RNA) where: Base-Base interactions energy: -325.236 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.641 local terms energy: -129.042754 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -451.274228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.274228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.814880 (E_RNA) where: Base-Base interactions energy: -319.337 where: short stacking energy: -124.320 Base-Backbone interact. energy: -0.224 local terms energy: -132.253093 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -433.619244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.619244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.978045 (E_RNA) where: Base-Base interactions energy: -313.564 where: short stacking energy: -114.628 Base-Backbone interact. energy: -0.132 local terms energy: -120.282015 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -29.004 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: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -392.264236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.264236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.356981 (E_RNA) where: Base-Base interactions energy: -255.225 where: short stacking energy: -112.895 Base-Backbone interact. energy: 0.241 local terms energy: -137.372490 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -35.571 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: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -366.853338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.853338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.281255 (E_RNA) where: Base-Base interactions energy: -237.203 where: short stacking energy: -107.061 Base-Backbone interact. energy: 0.361 local terms energy: -130.439471 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -32.915 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -363.088654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.088654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.257227 (E_RNA) where: Base-Base interactions energy: -236.962 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.731 local terms energy: -125.563963 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -29.856 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -333.425701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.425701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.015697 (E_RNA) where: Base-Base interactions energy: -234.992 where: short stacking energy: -100.310 Base-Backbone interact. energy: 1.714 local terms energy: -100.737687 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -19.135 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: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -346.128881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.128881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.160786 (E_RNA) where: Base-Base interactions energy: -235.532 where: short stacking energy: -94.618 Base-Backbone interact. energy: -0.025 local terms energy: -110.603335 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.032 (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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -316.229919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.229919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.794911 (E_RNA) where: Base-Base interactions energy: -218.274 where: short stacking energy: -88.992 Base-Backbone interact. energy: -0.282 local terms energy: -98.238661 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -15.253 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -470.929693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.929693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.993687 (E_RNA) where: Base-Base interactions energy: -328.091 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.854 local terms energy: -142.048026 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -466.086937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.086937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.723491 (E_RNA) where: Base-Base interactions energy: -332.155 where: short stacking energy: -132.075 Base-Backbone interact. energy: -0.593 local terms energy: -133.974660 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -35.715 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -453.814482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.814482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.885981 (E_RNA) where: Base-Base interactions energy: -321.439 where: short stacking energy: -121.275 Base-Backbone interact. energy: -0.193 local terms energy: -132.254175 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -432.510810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.510810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.757031 (E_RNA) where: Base-Base interactions energy: -304.255 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.894 local terms energy: -127.607234 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -30.953 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -388.401098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.401098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.950009 (E_RNA) where: Base-Base interactions energy: -258.082 where: short stacking energy: -112.182 Base-Backbone interact. energy: 2.698 local terms energy: -133.565722 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -31.900 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: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -383.707694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.707694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.418970 (E_RNA) where: Base-Base interactions energy: -258.977 where: short stacking energy: -108.724 Base-Backbone interact. energy: 0.185 local terms energy: -125.627512 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -28.155 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: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -366.305448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.305448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.491896 (E_RNA) where: Base-Base interactions energy: -241.079 where: short stacking energy: -100.511 Base-Backbone interact. energy: -0.490 local terms energy: -124.922433 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -29.225 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -362.755013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.755013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.829368 (E_RNA) where: Base-Base interactions energy: -249.589 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.957 local terms energy: -112.282476 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -334.804934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.804934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.913459 (E_RNA) where: Base-Base interactions energy: -226.364 where: short stacking energy: -89.230 Base-Backbone interact. energy: -1.048 local terms energy: -107.501339 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -26.630 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -298.856577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.856577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.363882 (E_RNA) where: Base-Base interactions energy: -208.534 where: short stacking energy: -76.903 Base-Backbone interact. energy: -0.256 local terms energy: -91.573755 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -475.003290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.003290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.956084 (E_RNA) where: Base-Base interactions energy: -331.156 where: short stacking energy: -123.246 Base-Backbone interact. energy: 1.283 local terms energy: -146.083328 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -453.763606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.763606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.782185 (E_RNA) where: Base-Base interactions energy: -321.101 where: short stacking energy: -126.558 Base-Backbone interact. energy: -1.056 local terms energy: -131.625702 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.019 (S_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: 458 Temperature: 1.000000 Total energy: -447.640711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.640711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.837291 (E_RNA) where: Base-Base interactions energy: -317.793 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.206 local terms energy: -129.837888 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -29.814 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: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -432.106472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.106472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.158882 (E_RNA) where: Base-Base interactions energy: -294.386 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.051 local terms energy: -137.721510 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -380.160646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.160646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.437519 (E_RNA) where: Base-Base interactions energy: -252.426 where: short stacking energy: -108.269 Base-Backbone interact. energy: -0.281 local terms energy: -127.730554 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -33.917 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: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -378.058714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.058714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.320707 (E_RNA) where: Base-Base interactions energy: -252.729 where: short stacking energy: -108.231 Base-Backbone interact. energy: -0.059 local terms energy: -125.532934 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -32.621 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -359.396984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.396984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.666660 (E_RNA) where: Base-Base interactions energy: -250.730 where: short stacking energy: -103.949 Base-Backbone interact. energy: -0.235 local terms energy: -108.701870 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -30.046 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -362.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.844571 (E_RNA) where: Base-Base interactions energy: -253.044 where: short stacking energy: -106.808 Base-Backbone interact. energy: 2.571 local terms energy: -112.371529 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -30.792 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -306.540633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.540633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.947411 (E_RNA) where: Base-Base interactions energy: -195.003 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.504 local terms energy: -114.440325 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -345.076720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.076720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.554484 (E_RNA) where: Base-Base interactions energy: -233.676 where: short stacking energy: -93.593 Base-Backbone interact. energy: -0.030 local terms energy: -111.848613 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -26.421 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -461.530267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.530267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.470067 (E_RNA) where: Base-Base interactions energy: -329.164 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.688 local terms energy: -133.617476 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -33.302 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: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -450.729616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.729616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.993551 (E_RNA) where: Base-Base interactions energy: -317.882 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.314 local terms energy: -132.798272 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -32.320 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: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -439.706387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.706387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.864789 (E_RNA) where: Base-Base interactions energy: -316.990 where: short stacking energy: -129.370 Base-Backbone interact. energy: -0.896 local terms energy: -121.978625 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -35.759 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -433.742671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.742671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.939253 (E_RNA) where: Base-Base interactions energy: -303.654 where: short stacking energy: -122.270 Base-Backbone interact. energy: -1.009 local terms energy: -129.276457 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -34.896 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -385.188987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.188987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.310683 (E_RNA) where: Base-Base interactions energy: -255.401 where: short stacking energy: -105.939 Base-Backbone interact. energy: 0.887 local terms energy: -130.797118 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -27.316 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: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -365.256002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.256002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.377095 (E_RNA) where: Base-Base interactions energy: -247.637 where: short stacking energy: -100.018 Base-Backbone interact. energy: 0.235 local terms energy: -117.975043 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -30.062 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: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -357.250616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.250616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.641002 (E_RNA) where: Base-Base interactions energy: -241.842 where: short stacking energy: -93.183 Base-Backbone interact. energy: 0.665 local terms energy: -116.464354 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -27.399 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: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -354.358337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.358337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.663515 (E_RNA) where: Base-Base interactions energy: -241.338 where: short stacking energy: -96.050 Base-Backbone interact. energy: 0.655 local terms energy: -113.980741 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -23.424 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: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -298.913755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.913755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.659767 (E_RNA) where: Base-Base interactions energy: -190.094 where: short stacking energy: -82.826 Base-Backbone interact. energy: -0.120 local terms energy: -110.445380 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -333.301323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.301323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.580591 (E_RNA) where: Base-Base interactions energy: -228.775 where: short stacking energy: -98.284 Base-Backbone interact. energy: -1.148 local terms energy: -103.657682 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -28.403 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: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -474.897716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.897716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.927333 (E_RNA) where: Base-Base interactions energy: -328.590 where: short stacking energy: -140.992 Base-Backbone interact. energy: -0.314 local terms energy: -146.023640 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -450.959577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.959577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.187857 (E_RNA) where: Base-Base interactions energy: -328.970 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.898 local terms energy: -123.320385 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -447.366936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.366936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.585116 (E_RNA) where: Base-Base interactions energy: -320.122 where: short stacking energy: -118.276 Base-Backbone interact. energy: 0.249 local terms energy: -127.712086 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -29.211 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: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -432.294430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.294430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.365954 (E_RNA) where: Base-Base interactions energy: -300.402 where: short stacking energy: -114.698 Base-Backbone interact. energy: -0.598 local terms energy: -131.365988 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -31.650 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: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -376.026685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.026685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.154704 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -105.661 Base-Backbone interact. energy: 0.119 local terms energy: -126.692714 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -30.127 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: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -360.789475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.789475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.295788 (E_RNA) where: Base-Base interactions energy: -250.080 where: short stacking energy: -105.793 Base-Backbone interact. energy: 1.772 local terms energy: -112.987045 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -24.916 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -366.021924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.021924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.473067 (E_RNA) where: Base-Base interactions energy: -248.463 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.374 local terms energy: -117.636076 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -30.561 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: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -350.334787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.334787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.482869 (E_RNA) where: Base-Base interactions energy: -237.361 where: short stacking energy: -95.506 Base-Backbone interact. energy: -0.948 local terms energy: -112.174449 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -24.303 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -347.197020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.197020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.484582 (E_RNA) where: Base-Base interactions energy: -230.198 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.340 local terms energy: -116.946987 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -35.243 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: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -327.892421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.892421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.139797 (E_RNA) where: Base-Base interactions energy: -218.251 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.284 local terms energy: -109.604316 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -24.587 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -464.447468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.447468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.648553 (E_RNA) where: Base-Base interactions energy: -325.665 where: short stacking energy: -132.489 Base-Backbone interact. energy: -1.242 local terms energy: -137.741600 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -35.736 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: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -461.826075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.826075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.939390 (E_RNA) where: Base-Base interactions energy: -320.733 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.200 local terms energy: -141.006469 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -34.824 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -449.078037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.078037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.867232 (E_RNA) where: Base-Base interactions energy: -329.614 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.507 local terms energy: -120.746165 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -380.489718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.489718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809450 (E_RNA) where: Base-Base interactions energy: -253.474 where: short stacking energy: -107.122 Base-Backbone interact. energy: 1.316 local terms energy: -128.650599 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -30.878 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -426.861398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.861398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.997641 (E_RNA) where: Base-Base interactions energy: -301.242 where: short stacking energy: -111.606 Base-Backbone interact. energy: 0.277 local terms energy: -126.032369 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -29.975 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: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -383.647783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.647783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.068097 (E_RNA) where: Base-Base interactions energy: -259.021 where: short stacking energy: -111.879 Base-Backbone interact. energy: -0.170 local terms energy: -124.876586 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -29.538 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: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -372.655937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.655937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.083123 (E_RNA) where: Base-Base interactions energy: -243.501 where: short stacking energy: -112.789 Base-Backbone interact. energy: -0.090 local terms energy: -129.492927 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -33.708 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: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -362.668400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.668400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.067730 (E_RNA) where: Base-Base interactions energy: -238.581 where: short stacking energy: -98.537 Base-Backbone interact. energy: -0.870 local terms energy: -123.616724 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -30.651 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: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -350.654600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.654600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.937355 (E_RNA) where: Base-Base interactions energy: -229.442 where: short stacking energy: -98.100 Base-Backbone interact. energy: -0.136 local terms energy: -121.358881 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -29.311 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: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -340.849990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.849990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.339894 (E_RNA) where: Base-Base interactions energy: -227.299 where: short stacking energy: -98.208 Base-Backbone interact. energy: -1.226 local terms energy: -112.813990 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -23.193 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -462.167922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.167922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.299099 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -125.992 Base-Backbone interact. energy: -1.768 local terms energy: -139.735667 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -37.646 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: 462 Temperature: 0.950000 Total energy: -458.431775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.431775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.536868 (E_RNA) where: Base-Base interactions energy: -315.074 where: short stacking energy: -125.024 Base-Backbone interact. energy: -0.686 local terms energy: -142.777366 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -458.977957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.977957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.585540 (E_RNA) where: Base-Base interactions energy: -316.652 where: short stacking energy: -128.502 Base-Backbone interact. energy: -1.804 local terms energy: -142.129274 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -380.064982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.064982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.566142 (E_RNA) where: Base-Base interactions energy: -250.125 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.462 local terms energy: -129.978949 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -424.597941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.597941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.028194 (E_RNA) where: Base-Base interactions energy: -298.942 where: short stacking energy: -118.224 Base-Backbone interact. energy: -0.965 local terms energy: -125.121322 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -25.490 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -369.160567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.160567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.679336 (E_RNA) where: Base-Base interactions energy: -253.262 where: short stacking energy: -101.144 Base-Backbone interact. energy: -0.138 local terms energy: -116.279509 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -26.599 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -354.908613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.908613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.951502 (E_RNA) where: Base-Base interactions energy: -239.451 where: short stacking energy: -97.094 Base-Backbone interact. energy: -0.027 local terms energy: -115.473900 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -350.930368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.930368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.346278 (E_RNA) where: Base-Base interactions energy: -239.709 where: short stacking energy: -105.490 Base-Backbone interact. energy: 0.322 local terms energy: -111.958819 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -23.886 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: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -341.762507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.762507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.963642 (E_RNA) where: Base-Base interactions energy: -237.784 where: short stacking energy: -100.564 Base-Backbone interact. energy: -0.741 local terms energy: -103.439159 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -28.882 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -324.755343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.755343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.935954 (E_RNA) where: Base-Base interactions energy: -229.497 where: short stacking energy: -94.925 Base-Backbone interact. energy: -0.774 local terms energy: -94.664338 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -16.184 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: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -459.504763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.504763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.542109 (E_RNA) where: Base-Base interactions energy: -318.830 where: short stacking energy: -118.039 Base-Backbone interact. energy: 2.321 local terms energy: -143.032685 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -462.351578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.351578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.550759 (E_RNA) where: Base-Base interactions energy: -325.480 where: short stacking energy: -127.672 Base-Backbone interact. energy: -0.708 local terms energy: -137.363060 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -446.260068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.260068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.484538 (E_RNA) where: Base-Base interactions energy: -306.750 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.177 local terms energy: -139.557528 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -38.202 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -446.990467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.990467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.093653 (E_RNA) where: Base-Base interactions energy: -312.460 where: short stacking energy: -120.388 Base-Backbone interact. energy: -2.463 local terms energy: -132.170535 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -30.970 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: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -365.923089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.923089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.346529 (E_RNA) where: Base-Base interactions energy: -251.250 where: short stacking energy: -108.090 Base-Backbone interact. energy: -0.319 local terms energy: -114.778311 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -28.635 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -381.919170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.919170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.018830 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -107.794 Base-Backbone interact. energy: -0.105 local terms energy: -127.941883 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.100 (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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -356.603711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.603711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.668743 (E_RNA) where: Base-Base interactions energy: -238.785 where: short stacking energy: -96.224 Base-Backbone interact. energy: -0.149 local terms energy: -117.734995 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -354.863004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.863004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.044804 (E_RNA) where: Base-Base interactions energy: -237.708 where: short stacking energy: -97.379 Base-Backbone interact. energy: -0.279 local terms energy: -117.057803 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -350.183423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.183423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.804798 (E_RNA) where: Base-Base interactions energy: -223.008 where: short stacking energy: -96.603 Base-Backbone interact. energy: -1.106 local terms energy: -126.690421 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -32.533 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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -334.301031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.301031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.469561 (E_RNA) where: Base-Base interactions energy: -221.918 where: short stacking energy: -87.348 Base-Backbone interact. energy: -0.187 local terms energy: -112.365349 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -27.669 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -466.600911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.600911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.829882 (E_RNA) where: Base-Base interactions energy: -325.407 where: short stacking energy: -128.214 Base-Backbone interact. energy: -0.347 local terms energy: -141.075670 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.012 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: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -453.508564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.508564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.746812 (E_RNA) where: Base-Base interactions energy: -321.661 where: short stacking energy: -125.142 Base-Backbone interact. energy: -2.055 local terms energy: -131.030610 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -440.649037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.649037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.713615 (E_RNA) where: Base-Base interactions energy: -313.604 where: short stacking energy: -116.267 Base-Backbone interact. energy: 1.268 local terms energy: -128.377078 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -448.552771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.552771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.674237 (E_RNA) where: Base-Base interactions energy: -308.906 where: short stacking energy: -129.949 Base-Backbone interact. energy: -0.445 local terms energy: -139.323026 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -40.349 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: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -381.244534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.244534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.247601 (E_RNA) where: Base-Base interactions energy: -257.506 where: short stacking energy: -113.203 Base-Backbone interact. energy: -1.072 local terms energy: -122.669747 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -373.205222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.205222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.256999 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.770 local terms energy: -119.595777 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -361.194892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.194892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.407948 (E_RNA) where: Base-Base interactions energy: -251.489 where: short stacking energy: -98.849 Base-Backbone interact. energy: -0.083 local terms energy: -109.835374 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -27.796 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -343.072998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.072998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.750032 (E_RNA) where: Base-Base interactions energy: -232.289 where: short stacking energy: -99.590 Base-Backbone interact. energy: -0.132 local terms energy: -111.328704 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -21.367 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -351.436610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.436610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.492585 (E_RNA) where: Base-Base interactions energy: -251.130 where: short stacking energy: -93.451 Base-Backbone interact. energy: -1.059 local terms energy: -99.303205 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -21.907 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: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -332.520705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.520705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.699434 (E_RNA) where: Base-Base interactions energy: -214.836 where: short stacking energy: -90.297 Base-Backbone interact. energy: -0.564 local terms energy: -117.298807 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -23.848 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -452.670412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.670412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.919243 (E_RNA) where: Base-Base interactions energy: -314.753 where: short stacking energy: -130.189 Base-Backbone interact. energy: 0.467 local terms energy: -138.632831 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -36.792 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: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -457.781034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.781034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.120096 (E_RNA) where: Base-Base interactions energy: -327.140 where: short stacking energy: -125.736 Base-Backbone interact. energy: -2.311 local terms energy: -128.668447 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.888 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: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -445.958604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.958604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.150114 (E_RNA) where: Base-Base interactions energy: -320.359 where: short stacking energy: -120.844 Base-Backbone interact. energy: -1.580 local terms energy: -124.210882 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -30.659 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -444.784227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.784227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.926362 (E_RNA) where: Base-Base interactions energy: -314.174 where: short stacking energy: -127.893 Base-Backbone interact. energy: -0.164 local terms energy: -130.587881 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -38.836 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: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -381.653449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.653449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.777386 (E_RNA) where: Base-Base interactions energy: -257.293 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.527 local terms energy: -123.957852 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -31.924 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: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -373.839454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.839454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.047978 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.115 local terms energy: -107.845668 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -375.678932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.678932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.963713 (E_RNA) where: Base-Base interactions energy: -256.928 where: short stacking energy: -106.199 Base-Backbone interact. energy: -0.364 local terms energy: -118.671522 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -27.628 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -362.405053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.405053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.528470 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -109.898 Base-Backbone interact. energy: 0.998 local terms energy: -119.625655 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -344.331151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.331151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.802149 (E_RNA) where: Base-Base interactions energy: -223.611 where: short stacking energy: -87.112 Base-Backbone interact. energy: -0.028 local terms energy: -121.163201 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -29.148 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -341.132352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.132352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.342228 (E_RNA) where: Base-Base interactions energy: -232.190 where: short stacking energy: -99.413 Base-Backbone interact. energy: -0.082 local terms energy: -109.069589 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -24.383 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: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -455.989922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.989922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.099506 (E_RNA) where: Base-Base interactions energy: -318.572 where: short stacking energy: -122.589 Base-Backbone interact. energy: -0.310 local terms energy: -137.217345 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -36.227 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -459.656611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.656611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.782816 (E_RNA) where: Base-Base interactions energy: -330.160 where: short stacking energy: -124.775 Base-Backbone interact. energy: -1.863 local terms energy: -127.759780 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -35.403 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: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -451.397267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.397267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.718913 (E_RNA) where: Base-Base interactions energy: -310.347 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.015 local terms energy: -141.356816 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -435.072636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.072636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.456425 (E_RNA) where: Base-Base interactions energy: -311.677 where: short stacking energy: -107.971 Base-Backbone interact. energy: -0.242 local terms energy: -124.536857 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -367.876547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.876547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.075508 (E_RNA) where: Base-Base interactions energy: -252.718 where: short stacking energy: -105.679 Base-Backbone interact. energy: -0.061 local terms energy: -115.296083 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -25.226 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -379.297059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.297059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.452191 (E_RNA) where: Base-Base interactions energy: -248.750 where: short stacking energy: -109.407 Base-Backbone interact. energy: -0.499 local terms energy: -130.203017 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -27.940 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: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -360.340322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.340322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.476333 (E_RNA) where: Base-Base interactions energy: -234.111 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.991 local terms energy: -125.373922 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -25.996 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: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -355.453512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.453512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.557417 (E_RNA) where: Base-Base interactions energy: -234.342 where: short stacking energy: -98.492 Base-Backbone interact. energy: 0.238 local terms energy: -121.453973 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -20.426 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -324.770952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.770952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.027904 (E_RNA) where: Base-Base interactions energy: -211.353 where: short stacking energy: -83.144 Base-Backbone interact. energy: 1.315 local terms energy: -114.989614 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -24.348 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: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -346.883865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.883865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.937032 (E_RNA) where: Base-Base interactions energy: -243.200 where: short stacking energy: -99.028 Base-Backbone interact. energy: -0.099 local terms energy: -103.638663 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.053 (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: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -464.798179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.798179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.851293 (E_RNA) where: Base-Base interactions energy: -326.069 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.334 local terms energy: -138.448819 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -462.274219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.274219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.344427 (E_RNA) where: Base-Base interactions energy: -323.717 where: short stacking energy: -120.761 Base-Backbone interact. energy: -2.137 local terms energy: -136.489872 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -30.467 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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -456.595740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.595740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.701564 (E_RNA) where: Base-Base interactions energy: -308.535 where: short stacking energy: -120.647 Base-Backbone interact. energy: 0.170 local terms energy: -148.335944 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.106 (S_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: 467 Temperature: 1.050000 Total energy: -436.868359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.868359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.982395 (E_RNA) where: Base-Base interactions energy: -303.203 where: short stacking energy: -116.252 Base-Backbone interact. energy: -1.185 local terms energy: -133.594395 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -33.568 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -379.312542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.312542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.665069 (E_RNA) where: Base-Base interactions energy: -250.855 where: short stacking energy: -108.570 Base-Backbone interact. energy: -0.864 local terms energy: -127.945604 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -373.666440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.666440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.914592 (E_RNA) where: Base-Base interactions energy: -255.310 where: short stacking energy: -107.511 Base-Backbone interact. energy: -0.932 local terms energy: -117.672744 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -27.992 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: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -355.598892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.598892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.066829 (E_RNA) where: Base-Base interactions energy: -239.417 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.311 local terms energy: -116.338686 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -340.456466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.456466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.928314 (E_RNA) where: Base-Base interactions energy: -238.428 where: short stacking energy: -103.476 Base-Backbone interact. energy: -0.094 local terms energy: -102.406156 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -24.627 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: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -328.753167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.753167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.104357 (E_RNA) where: Base-Base interactions energy: -230.466 where: short stacking energy: -87.077 Base-Backbone interact. energy: -1.178 local terms energy: -99.461220 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -346.274688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.274688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.669330 (E_RNA) where: Base-Base interactions energy: -234.484 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.250 local terms energy: -111.935447 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -28.533 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: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -470.351611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.351611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.402745 (E_RNA) where: Base-Base interactions energy: -327.642 where: short stacking energy: -126.975 Base-Backbone interact. energy: -1.135 local terms energy: -141.625727 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -33.294 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: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -465.261311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.261311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.314501 (E_RNA) where: Base-Base interactions energy: -315.732 where: short stacking energy: -127.963 Base-Backbone interact. energy: -0.076 local terms energy: -149.506556 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -444.524391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.524391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.706395 (E_RNA) where: Base-Base interactions energy: -309.817 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.510 local terms energy: -136.379592 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -33.644 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -444.663091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.663091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.941194 (E_RNA) where: Base-Base interactions energy: -308.039 where: short stacking energy: -118.768 Base-Backbone interact. energy: 0.105 local terms energy: -137.007556 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -35.661 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: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -373.044072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.044072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.105475 (E_RNA) where: Base-Base interactions energy: -257.269 where: short stacking energy: -103.616 Base-Backbone interact. energy: -1.721 local terms energy: -114.115242 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -367.069091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.069091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.288733 (E_RNA) where: Base-Base interactions energy: -244.856 where: short stacking energy: -101.244 Base-Backbone interact. energy: 0.713 local terms energy: -123.145505 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -30.586 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: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -369.662238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.662238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.766466 (E_RNA) where: Base-Base interactions energy: -254.881 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.869 local terms energy: -114.016747 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -28.150 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -354.146257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.146257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.304262 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -98.265 Base-Backbone interact. energy: 1.537 local terms energy: -118.078909 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -25.727 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: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -334.571598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.571598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.796878 (E_RNA) where: Base-Base interactions energy: -228.554 where: short stacking energy: -101.488 Base-Backbone interact. energy: -0.625 local terms energy: -105.617296 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -27.767 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -340.497140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.497140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.765859 (E_RNA) where: Base-Base interactions energy: -235.205 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.495 local terms energy: -105.066117 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -23.687 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: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -469.565362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.565362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.960986 (E_RNA) where: Base-Base interactions energy: -326.486 where: short stacking energy: -122.912 Base-Backbone interact. energy: -1.715 local terms energy: -141.759452 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -453.394724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.394724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.549827 (E_RNA) where: Base-Base interactions energy: -322.588 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.782 local terms energy: -131.180730 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -447.002819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.002819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.009077 (E_RNA) where: Base-Base interactions energy: -313.358 where: short stacking energy: -114.849 Base-Backbone interact. energy: -0.947 local terms energy: -132.704062 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -438.607101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.607101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.945151 (E_RNA) where: Base-Base interactions energy: -317.084 where: short stacking energy: -128.292 Base-Backbone interact. energy: 3.315 local terms energy: -125.176423 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -34.161 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: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -387.231792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.231792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.486726 (E_RNA) where: Base-Base interactions energy: -258.723 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.386 local terms energy: -128.377913 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -30.364 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: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -379.988972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.988972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.124235 (E_RNA) where: Base-Base interactions energy: -257.931 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.103 local terms energy: -122.090246 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -30.949 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: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -371.145861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.145861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.479532 (E_RNA) where: Base-Base interactions energy: -254.057 where: short stacking energy: -106.640 Base-Backbone interact. energy: -0.597 local terms energy: -116.825962 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -27.716 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -343.476069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.476069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.527338 (E_RNA) where: Base-Base interactions energy: -227.598 where: short stacking energy: -93.988 Base-Backbone interact. energy: -0.228 local terms energy: -115.701307 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -24.081 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -335.805945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.805945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.169809 (E_RNA) where: Base-Base interactions energy: -234.600 where: short stacking energy: -94.690 Base-Backbone interact. energy: 2.022 local terms energy: -103.592160 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -16.866 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: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -328.602858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.602858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.875585 (E_RNA) where: Base-Base interactions energy: -210.942 where: short stacking energy: -88.702 Base-Backbone interact. energy: 1.066 local terms energy: -118.999278 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -27.981 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -461.643576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.643576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.828811 (E_RNA) where: Base-Base interactions energy: -319.434 where: short stacking energy: -126.742 Base-Backbone interact. energy: -0.421 local terms energy: -142.974072 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -34.993 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: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -459.592347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.592347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.641058 (E_RNA) where: Base-Base interactions energy: -320.046 where: short stacking energy: -125.789 Base-Backbone interact. energy: -0.380 local terms energy: -139.215038 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -455.658141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.658141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.303776 (E_RNA) where: Base-Base interactions energy: -317.530 where: short stacking energy: -129.365 Base-Backbone interact. energy: 0.156 local terms energy: -138.929933 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -450.032630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.032630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098081 (E_RNA) where: Base-Base interactions energy: -313.468 where: short stacking energy: -120.613 Base-Backbone interact. energy: -0.550 local terms energy: -136.080168 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.065 (S_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: 470 Temperature: 1.100000 Total energy: -387.999861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.999861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.379618 (E_RNA) where: Base-Base interactions energy: -261.155 where: short stacking energy: -119.521 Base-Backbone interact. energy: 0.572 local terms energy: -127.796644 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -34.038 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: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -388.484337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.484337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.594560 (E_RNA) where: Base-Base interactions energy: -265.765 where: short stacking energy: -116.289 Base-Backbone interact. energy: 0.088 local terms energy: -122.917740 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -28.152 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: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -364.129427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.129427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.317824 (E_RNA) where: Base-Base interactions energy: -244.775 where: short stacking energy: -105.136 Base-Backbone interact. energy: 0.220 local terms energy: -119.763012 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -28.469 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: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -385.773648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.773648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.159319 (E_RNA) where: Base-Base interactions energy: -264.133 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.133 local terms energy: -121.893024 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -346.422258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.422258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.555539 (E_RNA) where: Base-Base interactions energy: -225.131 where: short stacking energy: -90.088 Base-Backbone interact. energy: -0.612 local terms energy: -120.812775 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -23.655 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -341.024143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.024143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.279878 (E_RNA) where: Base-Base interactions energy: -227.633 where: short stacking energy: -94.397 Base-Backbone interact. energy: -0.232 local terms energy: -113.414526 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -22.667 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: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -455.463977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.463977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.117138 (E_RNA) where: Base-Base interactions energy: -322.093 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.145 local terms energy: -134.879177 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -466.761666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.761666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.928974 (E_RNA) where: Base-Base interactions energy: -322.821 where: short stacking energy: -137.544 Base-Backbone interact. energy: -1.117 local terms energy: -142.991336 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -36.923 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: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -447.042868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.042868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.123119 (E_RNA) where: Base-Base interactions energy: -311.072 where: short stacking energy: -114.588 Base-Backbone interact. energy: -0.505 local terms energy: -135.546238 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -379.527782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.527782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.645268 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -115.837 Base-Backbone interact. energy: -0.483 local terms energy: -119.570428 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.117 (S_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: -435.204781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.204781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.384146 (E_RNA) where: Base-Base interactions energy: -312.928 where: short stacking energy: -117.039 Base-Backbone interact. energy: 0.141 local terms energy: -122.597810 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -34.606 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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -371.097929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.097929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.225038 (E_RNA) where: Base-Base interactions energy: -249.864 where: short stacking energy: -113.888 Base-Backbone interact. energy: -0.031 local terms energy: -121.329691 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -28.840 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: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -372.753627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.753627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.968520 (E_RNA) where: Base-Base interactions energy: -245.742 where: short stacking energy: -109.260 Base-Backbone interact. energy: -0.059 local terms energy: -127.168360 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -33.937 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -359.218657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.218657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.629988 (E_RNA) where: Base-Base interactions energy: -251.600 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.814 local terms energy: -107.215900 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -26.992 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -327.050848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.050848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.166384 (E_RNA) where: Base-Base interactions energy: -222.641 where: short stacking energy: -89.551 Base-Backbone interact. energy: 2.969 local terms energy: -107.494776 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -331.236891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.236891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.423740 (E_RNA) where: Base-Base interactions energy: -215.140 where: short stacking energy: -84.706 Base-Backbone interact. energy: -0.052 local terms energy: -116.232006 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -19.632 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: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -472.591314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.591314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.833220 (E_RNA) where: Base-Base interactions energy: -327.935 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.645 local terms energy: -144.253028 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -39.792 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: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -460.447849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.447849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.420175 (E_RNA) where: Base-Base interactions energy: -318.745 where: short stacking energy: -121.196 Base-Backbone interact. energy: -2.329 local terms energy: -140.345671 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -448.116669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.116669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.495892 (E_RNA) where: Base-Base interactions energy: -322.368 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.826 local terms energy: -125.301334 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -30.130 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -384.192416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.192416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.193641 (E_RNA) where: Base-Base interactions energy: -249.110 where: short stacking energy: -112.841 Base-Backbone interact. energy: -0.085 local terms energy: -134.998279 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -433.745091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.745091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.141181 (E_RNA) where: Base-Base interactions energy: -316.910 where: short stacking energy: -127.241 Base-Backbone interact. energy: -0.242 local terms energy: -116.988296 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -33.796 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -365.874583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.874583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.145364 (E_RNA) where: Base-Base interactions energy: -250.338 where: short stacking energy: -107.992 Base-Backbone interact. energy: -0.207 local terms energy: -115.600546 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -26.049 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: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -368.311866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.311866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.323859 (E_RNA) where: Base-Base interactions energy: -255.104 where: short stacking energy: -111.488 Base-Backbone interact. energy: -0.407 local terms energy: -112.812459 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.012 (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: 472 Temperature: 1.250000 Total energy: -353.694306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.694306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.544811 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -103.085 Base-Backbone interact. energy: -0.300 local terms energy: -112.071305 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -330.529482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.529482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.306879 (E_RNA) where: Base-Base interactions energy: -212.993 where: short stacking energy: -100.426 Base-Backbone interact. energy: 1.328 local terms energy: -119.642004 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -27.233 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -346.952675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.952675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.092585 (E_RNA) where: Base-Base interactions energy: -240.642 where: short stacking energy: -101.560 Base-Backbone interact. energy: -0.262 local terms energy: -106.188740 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -24.555 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: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -464.927760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.927760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.986713 (E_RNA) where: Base-Base interactions energy: -322.395 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.368 local terms energy: -142.223583 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -442.844926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.844926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.065036 (E_RNA) where: Base-Base interactions energy: -313.339 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.175 local terms energy: -132.550460 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -448.408846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.408846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.570419 (E_RNA) where: Base-Base interactions energy: -315.996 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.292 local terms energy: -134.282391 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -432.574314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.574314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.759523 (E_RNA) where: Base-Base interactions energy: -302.655 where: short stacking energy: -124.365 Base-Backbone interact. energy: -0.225 local terms energy: -129.879006 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -29.153 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: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -377.390372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.390372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.850286 (E_RNA) where: Base-Base interactions energy: -241.885 where: short stacking energy: -108.637 Base-Backbone interact. energy: -1.415 local terms energy: -134.550293 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -29.164 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: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -374.556515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.556515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.660242 (E_RNA) where: Base-Base interactions energy: -250.857 where: short stacking energy: -98.638 Base-Backbone interact. energy: 0.925 local terms energy: -124.727943 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -30.562 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: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -361.363439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.363439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.519605 (E_RNA) where: Base-Base interactions energy: -248.602 where: short stacking energy: -101.645 Base-Backbone interact. energy: 0.844 local terms energy: -113.762237 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -28.936 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: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -359.003443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.003443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.161675 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -98.539 Base-Backbone interact. energy: 0.072 local terms energy: -130.095010 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -29.194 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: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -336.588874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.588874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.662327 (E_RNA) where: Base-Base interactions energy: -234.664 where: short stacking energy: -87.518 Base-Backbone interact. energy: -0.315 local terms energy: -101.683958 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -339.521972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.521972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.596794 (E_RNA) where: Base-Base interactions energy: -231.173 where: short stacking energy: -93.058 Base-Backbone interact. energy: -0.359 local terms energy: -108.065366 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -26.666 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: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -462.015014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.015014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.131880 (E_RNA) where: Base-Base interactions energy: -316.809 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.615 local terms energy: -144.707158 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.117 (S_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: 474 Temperature: 0.950000 Total energy: -444.054862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.054862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.055113 (E_RNA) where: Base-Base interactions energy: -323.572 where: short stacking energy: -123.429 Base-Backbone interact. energy: -0.294 local terms energy: -124.189169 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -33.901 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: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -444.661587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.661587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.809872 (E_RNA) where: Base-Base interactions energy: -307.836 where: short stacking energy: -117.630 Base-Backbone interact. energy: -0.992 local terms energy: -135.982040 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -37.399 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: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -437.577736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.577736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.579607 (E_RNA) where: Base-Base interactions energy: -315.765 where: short stacking energy: -123.366 Base-Backbone interact. energy: 1.556 local terms energy: -125.370668 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -384.100761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.100761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.198219 (E_RNA) where: Base-Base interactions energy: -253.895 where: short stacking energy: -116.442 Base-Backbone interact. energy: -1.286 local terms energy: -129.017319 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -370.194123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.194123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.424986 (E_RNA) where: Base-Base interactions energy: -245.518 where: short stacking energy: -108.580 Base-Backbone interact. energy: -0.174 local terms energy: -124.733223 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -351.460518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.460518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.578710 (E_RNA) where: Base-Base interactions energy: -246.260 where: short stacking energy: -101.884 Base-Backbone interact. energy: -0.190 local terms energy: -105.128587 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -351.619487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.619487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.822376 (E_RNA) where: Base-Base interactions energy: -235.714 where: short stacking energy: -98.732 Base-Backbone interact. energy: 0.018 local terms energy: -116.126293 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -29.772 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: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -340.891780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.891780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.966058 (E_RNA) where: Base-Base interactions energy: -237.217 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.335 local terms energy: -103.414324 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -328.765512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.765512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.233623 (E_RNA) where: Base-Base interactions energy: -228.105 where: short stacking energy: -93.142 Base-Backbone interact. energy: -1.073 local terms energy: -100.055838 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -22.939 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: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -469.025941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.025941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.060565 (E_RNA) where: Base-Base interactions energy: -326.321 where: short stacking energy: -133.617 Base-Backbone interact. energy: -0.640 local terms energy: -142.099882 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -447.186190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.186190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.440654 (E_RNA) where: Base-Base interactions energy: -309.637 where: short stacking energy: -122.661 Base-Backbone interact. energy: 0.125 local terms energy: -137.928890 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -431.938804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.938804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.278911 (E_RNA) where: Base-Base interactions energy: -315.959 where: short stacking energy: -116.015 Base-Backbone interact. energy: 0.923 local terms energy: -119.243283 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -446.115519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.115519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.106898 (E_RNA) where: Base-Base interactions energy: -318.921 where: short stacking energy: -114.141 Base-Backbone interact. energy: -0.708 local terms energy: -128.477622 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -368.665909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.665909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.822364 (E_RNA) where: Base-Base interactions energy: -242.557 where: short stacking energy: -102.268 Base-Backbone interact. energy: -0.613 local terms energy: -125.652890 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -25.378 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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -379.218563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.218563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.346103 (E_RNA) where: Base-Base interactions energy: -260.715 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.138 local terms energy: -118.492910 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -29.360 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: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -350.343490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.343490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.395076 (E_RNA) where: Base-Base interactions energy: -248.406 where: short stacking energy: -102.712 Base-Backbone interact. energy: -0.233 local terms energy: -101.755385 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -362.969967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.969967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.081874 (E_RNA) where: Base-Base interactions energy: -258.460 where: short stacking energy: -112.974 Base-Backbone interact. energy: -0.141 local terms energy: -104.481113 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -30.632 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: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -330.452886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.452886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.822992 (E_RNA) where: Base-Base interactions energy: -234.368 where: short stacking energy: -89.772 Base-Backbone interact. energy: -0.776 local terms energy: -95.678807 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -25.510 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -304.117416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.117416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.966020 (E_RNA) where: Base-Base interactions energy: -222.488 where: short stacking energy: -98.456 Base-Backbone interact. energy: -0.550 local terms energy: -83.927784 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -450.580665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.580665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958475 (E_RNA) where: Base-Base interactions energy: -314.297 where: short stacking energy: -125.785 Base-Backbone interact. energy: 1.104 local terms energy: -137.765147 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -35.859 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: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -453.298068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.298068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.313901 (E_RNA) where: Base-Base interactions energy: -312.084 where: short stacking energy: -127.156 Base-Backbone interact. energy: -1.473 local terms energy: -139.757318 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -448.656667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.656667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.591694 (E_RNA) where: Base-Base interactions energy: -323.458 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.472 local terms energy: -125.661638 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -35.435 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -429.503061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.503061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.533940 (E_RNA) where: Base-Base interactions energy: -302.073 where: short stacking energy: -116.703 Base-Backbone interact. energy: -1.337 local terms energy: -128.123794 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -34.281 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: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -372.811726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.811726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.083674 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -111.506 Base-Backbone interact. energy: -0.043 local terms energy: -125.003617 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -31.212 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: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -375.096506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.096506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.226917 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -110.919 Base-Backbone interact. energy: -1.069 local terms energy: -127.498439 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -28.440 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: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -376.247868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.247868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.440723 (E_RNA) where: Base-Base interactions energy: -256.406 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.066 local terms energy: -119.968366 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -30.892 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: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -336.029718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.029718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.336540 (E_RNA) where: Base-Base interactions energy: -228.054 where: short stacking energy: -89.520 Base-Backbone interact. energy: 0.707 local terms energy: -108.988827 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -20.881 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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -315.301175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.301175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.463817 (E_RNA) where: Base-Base interactions energy: -227.231 where: short stacking energy: -98.445 Base-Backbone interact. energy: 1.876 local terms energy: -90.108177 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -325.498275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.498275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.038734 (E_RNA) where: Base-Base interactions energy: -221.074 where: short stacking energy: -95.904 Base-Backbone interact. energy: -0.058 local terms energy: -104.905987 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -22.112 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: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -461.108793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.108793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.309303 (E_RNA) where: Base-Base interactions energy: -324.028 where: short stacking energy: -128.005 Base-Backbone interact. energy: -0.867 local terms energy: -136.413938 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -36.604 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: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -456.872586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.872586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.895970 (E_RNA) where: Base-Base interactions energy: -313.844 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.343 local terms energy: -142.708108 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.023 (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: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -448.941313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.941313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.776900 (E_RNA) where: Base-Base interactions energy: -318.767 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.494 local terms energy: -131.516045 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -439.306142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.306142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.408676 (E_RNA) where: Base-Base interactions energy: -309.429 where: short stacking energy: -117.104 Base-Backbone interact. energy: -1.608 local terms energy: -129.371792 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -372.204161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.204161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.635423 (E_RNA) where: Base-Base interactions energy: -260.595 where: short stacking energy: -109.465 Base-Backbone interact. energy: -0.450 local terms energy: -111.590112 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -28.096 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: 477 Temperature: 1.150000 Total energy: -377.610081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.610081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.069542 (E_RNA) where: Base-Base interactions energy: -253.205 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.064 local terms energy: -124.800956 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -31.602 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: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -370.893326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.893326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.041328 (E_RNA) where: Base-Base interactions energy: -249.675 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.888 local terms energy: -120.478913 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -31.850 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -337.366573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.366573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.241786 (E_RNA) where: Base-Base interactions energy: -234.243 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.015 local terms energy: -103.983618 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -22.085 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -304.824803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.824803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.349445 (E_RNA) where: Base-Base interactions energy: -214.695 where: short stacking energy: -85.192 Base-Backbone interact. energy: 1.634 local terms energy: -92.288682 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -321.677329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.677329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.023640 (E_RNA) where: Base-Base interactions energy: -217.488 where: short stacking energy: -93.480 Base-Backbone interact. energy: -0.421 local terms energy: -104.114461 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -25.560 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -462.172736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.172736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.437963 (E_RNA) where: Base-Base interactions energy: -315.990 where: short stacking energy: -134.713 Base-Backbone interact. energy: -0.771 local terms energy: -145.676365 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -39.381 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: 478 Temperature: 0.950000 Total energy: -456.239698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.239698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.581642 (E_RNA) where: Base-Base interactions energy: -323.016 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.371 local terms energy: -133.194792 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -36.205 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: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -444.365637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.365637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.656821 (E_RNA) where: Base-Base interactions energy: -317.180 where: short stacking energy: -118.243 Base-Backbone interact. energy: 0.075 local terms energy: -128.551016 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -31.640 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: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -446.164267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.164267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.206784 (E_RNA) where: Base-Base interactions energy: -322.236 where: short stacking energy: -123.888 Base-Backbone interact. energy: -1.458 local terms energy: -123.512966 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -32.139 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: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -381.369437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.369437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.540563 (E_RNA) where: Base-Base interactions energy: -256.048 where: short stacking energy: -110.351 Base-Backbone interact. energy: -0.098 local terms energy: -125.393719 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -24.249 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: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -384.487355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.487355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.561375 (E_RNA) where: Base-Base interactions energy: -264.893 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.152 local terms energy: -119.515984 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -325.888295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.888295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.660558 (E_RNA) where: Base-Base interactions energy: -219.558 where: short stacking energy: -83.341 Base-Backbone interact. energy: -0.978 local terms energy: -106.124648 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -18.924 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -362.496005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.496005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.574199 (E_RNA) where: Base-Base interactions energy: -244.213 where: short stacking energy: -103.525 Base-Backbone interact. energy: 0.144 local terms energy: -118.505072 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -31.501 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: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -342.717979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.717979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.369928 (E_RNA) where: Base-Base interactions energy: -220.603 where: short stacking energy: -97.021 Base-Backbone interact. energy: 0.716 local terms energy: -123.482514 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -21.109 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -324.921379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.921379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.423902 (E_RNA) where: Base-Base interactions energy: -221.958 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.055 local terms energy: -103.411368 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -19.906 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: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -465.372536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.372536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.471863 (E_RNA) where: Base-Base interactions energy: -314.585 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.436 local terms energy: -150.450831 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -452.928203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.928203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.368421 (E_RNA) where: Base-Base interactions energy: -308.503 where: short stacking energy: -129.081 Base-Backbone interact. energy: -1.229 local terms energy: -143.636166 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -38.582 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: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -457.941511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.941511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.582876 (E_RNA) where: Base-Base interactions energy: -315.239 where: short stacking energy: -123.565 Base-Backbone interact. energy: -0.636 local terms energy: -142.708015 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -431.478389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.478389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.759461 (E_RNA) where: Base-Base interactions energy: -302.005 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.536 local terms energy: -129.218161 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -382.036778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.036778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.100574 (E_RNA) where: Base-Base interactions energy: -252.264 where: short stacking energy: -109.151 Base-Backbone interact. energy: -2.084 local terms energy: -127.752514 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -375.675384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.675384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.715467 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -108.191 Base-Backbone interact. energy: -0.439 local terms energy: -115.050562 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -367.633648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.633648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.853970 (E_RNA) where: Base-Base interactions energy: -239.156 where: short stacking energy: -96.904 Base-Backbone interact. energy: 0.555 local terms energy: -129.253711 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -30.322 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: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -361.626090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.626090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.850173 (E_RNA) where: Base-Base interactions energy: -245.994 where: short stacking energy: -112.655 Base-Backbone interact. energy: 0.076 local terms energy: -115.932637 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -29.252 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -355.081644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.081644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.365280 (E_RNA) where: Base-Base interactions energy: -231.862 where: short stacking energy: -100.384 Base-Backbone interact. energy: -1.170 local terms energy: -122.333921 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -22.601 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -354.234686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.234686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.414218 (E_RNA) where: Base-Base interactions energy: -238.346 where: short stacking energy: -103.734 Base-Backbone interact. energy: -0.039 local terms energy: -116.029367 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -26.811 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -457.846151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.846151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.064731 (E_RNA) where: Base-Base interactions energy: -326.228 where: short stacking energy: -127.019 Base-Backbone interact. energy: -0.253 local terms energy: -131.584362 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -31.532 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -453.019557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.019557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.358219 (E_RNA) where: Base-Base interactions energy: -309.588 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.654 local terms energy: -143.116353 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -40.634 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: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -448.465414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.465414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.067776 (E_RNA) where: Base-Base interactions energy: -325.200 where: short stacking energy: -119.585 Base-Backbone interact. energy: -1.676 local terms energy: -123.192361 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -445.188077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.188077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.647806 (E_RNA) where: Base-Base interactions energy: -323.787 where: short stacking energy: -128.165 Base-Backbone interact. energy: 0.499 local terms energy: -123.360330 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -383.454259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.454259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.748350 (E_RNA) where: Base-Base interactions energy: -258.925 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.142 local terms energy: -124.681283 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -26.059 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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -386.455134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.455134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.939598 (E_RNA) where: Base-Base interactions energy: -281.092 where: short stacking energy: -117.445 Base-Backbone interact. energy: 3.515 local terms energy: -109.362139 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -31.336 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -360.366817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.366817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.558905 (E_RNA) where: Base-Base interactions energy: -241.433 where: short stacking energy: -96.829 Base-Backbone interact. energy: -1.184 local terms energy: -117.942703 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -22.569 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: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -367.624123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.624123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.014790 (E_RNA) where: Base-Base interactions energy: -245.949 where: short stacking energy: -106.793 Base-Backbone interact. energy: 1.665 local terms energy: -123.731595 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -28.847 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: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -348.195636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.195636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.237616 (E_RNA) where: Base-Base interactions energy: -241.547 where: short stacking energy: -100.207 Base-Backbone interact. energy: -0.354 local terms energy: -106.336654 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -26.755 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: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -332.765763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.765763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.121242 (E_RNA) where: Base-Base interactions energy: -229.765 where: short stacking energy: -102.737 Base-Backbone interact. energy: 1.320 local terms energy: -104.676901 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -25.285 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: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -478.398938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.398938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.442893 (E_RNA) where: Base-Base interactions energy: -335.488 where: short stacking energy: -128.965 Base-Backbone interact. energy: -1.209 local terms energy: -141.746010 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -35.084 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: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -440.310520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.310520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.448956 (E_RNA) where: Base-Base interactions energy: -298.703 where: short stacking energy: -124.544 Base-Backbone interact. energy: -1.302 local terms energy: -140.443917 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -450.147053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.147053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.297238 (E_RNA) where: Base-Base interactions energy: -313.174 where: short stacking energy: -115.388 Base-Backbone interact. energy: -0.489 local terms energy: -136.633936 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -31.220 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: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -437.931317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.931317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.033635 (E_RNA) where: Base-Base interactions energy: -315.232 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.713 local terms energy: -124.088824 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -379.972508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.972508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.151523 (E_RNA) where: Base-Base interactions energy: -252.174 where: short stacking energy: -103.937 Base-Backbone interact. energy: -0.351 local terms energy: -127.627362 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -28.536 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -356.357412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.357412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.604855 (E_RNA) where: Base-Base interactions energy: -244.813 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.230 local terms energy: -111.561782 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -25.634 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -375.573630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.573630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.060524 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.297 local terms energy: -124.787764 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -30.521 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: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -373.034100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.034100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.220546 (E_RNA) where: Base-Base interactions energy: -255.573 where: short stacking energy: -108.014 Base-Backbone interact. energy: 0.218 local terms energy: -117.864976 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -24.402 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: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -339.451787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.451787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.943489 (E_RNA) where: Base-Base interactions energy: -226.858 where: short stacking energy: -92.362 Base-Backbone interact. energy: -0.239 local terms energy: -112.846775 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -24.425 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: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -330.264992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.264992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.472551 (E_RNA) where: Base-Base interactions energy: -217.786 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.284 local terms energy: -112.403065 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -23.849 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -470.240979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.240979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.464539 (E_RNA) where: Base-Base interactions energy: -333.647 where: short stacking energy: -133.344 Base-Backbone interact. energy: -0.433 local terms energy: -136.384011 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -451.231361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.231361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.340631 (E_RNA) where: Base-Base interactions energy: -316.271 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.412 local terms energy: -134.657731 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -34.038 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -444.630641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.630641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.683330 (E_RNA) where: Base-Base interactions energy: -308.681 where: short stacking energy: -125.419 Base-Backbone interact. energy: -0.965 local terms energy: -136.037088 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -36.550 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: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -436.079462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.079462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.529872 (E_RNA) where: Base-Base interactions energy: -309.432 where: short stacking energy: -116.458 Base-Backbone interact. energy: -0.718 local terms energy: -127.379804 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -376.755025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.755025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.884501 (E_RNA) where: Base-Base interactions energy: -254.347 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.315 local terms energy: -122.221902 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.129 (S_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: 482 Temperature: 1.150000 Total energy: -385.829601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.829601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.903292 (E_RNA) where: Base-Base interactions energy: -261.272 where: short stacking energy: -108.194 Base-Backbone interact. energy: 0.321 local terms energy: -124.952633 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -364.509455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.509455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.631392 (E_RNA) where: Base-Base interactions energy: -238.822 where: short stacking energy: -105.431 Base-Backbone interact. energy: 1.481 local terms energy: -127.290197 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -26.994 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: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -388.132647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.132647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.406316 (E_RNA) where: Base-Base interactions energy: -258.379 where: short stacking energy: -116.083 Base-Backbone interact. energy: -1.664 local terms energy: -128.363680 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -31.732 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -352.908222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.908222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.122720 (E_RNA) where: Base-Base interactions energy: -232.089 where: short stacking energy: -97.192 Base-Backbone interact. energy: 0.420 local terms energy: -121.453824 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -27.366 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: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -335.802477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.802477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.269009 (E_RNA) where: Base-Base interactions energy: -234.350 where: short stacking energy: -93.531 Base-Backbone interact. energy: 0.145 local terms energy: -102.064317 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -20.834 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: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -461.247396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.247396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.446209 (E_RNA) where: Base-Base interactions energy: -320.631 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.204 local terms energy: -140.611047 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -35.347 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: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -458.199341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.199341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.145264 (E_RNA) where: Base-Base interactions energy: -328.175 where: short stacking energy: -129.785 Base-Backbone interact. energy: -2.634 local terms energy: -129.336795 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -32.734 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: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -448.278863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.278863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.471466 (E_RNA) where: Base-Base interactions energy: -312.564 where: short stacking energy: -128.412 Base-Backbone interact. energy: -1.396 local terms energy: -134.511918 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -38.753 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: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -437.267451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.267451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.723092 (E_RNA) where: Base-Base interactions energy: -316.233 where: short stacking energy: -119.351 Base-Backbone interact. energy: -2.131 local terms energy: -120.359397 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -30.856 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: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -394.394555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.394555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.604168 (E_RNA) where: Base-Base interactions energy: -263.016 where: short stacking energy: -109.513 Base-Backbone interact. energy: -0.703 local terms energy: -130.885496 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -29.318 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: 483 Temperature: 1.150000 Total energy: -376.771869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.771869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.124985 (E_RNA) where: Base-Base interactions energy: -251.871 where: short stacking energy: -113.261 Base-Backbone interact. energy: -0.094 local terms energy: -125.159913 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -31.663 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -363.040161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.040161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.527983 (E_RNA) where: Base-Base interactions energy: -239.996 where: short stacking energy: -107.754 Base-Backbone interact. energy: 0.237 local terms energy: -123.768758 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -348.534707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.534707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.811596 (E_RNA) where: Base-Base interactions energy: -230.460 where: short stacking energy: -91.167 Base-Backbone interact. energy: -0.200 local terms energy: -118.152167 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -339.657440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.657440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.909562 (E_RNA) where: Base-Base interactions energy: -226.093 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.335 local terms energy: -113.481617 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -26.559 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: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -316.710632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.710632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.318173 (E_RNA) where: Base-Base interactions energy: -217.080 where: short stacking energy: -86.628 Base-Backbone interact. energy: 0.085 local terms energy: -100.323161 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -472.576711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.576711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.711442 (E_RNA) where: Base-Base interactions energy: -332.187 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.337 local terms energy: -140.187612 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -39.652 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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -459.287429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.287429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.617558 (E_RNA) where: Base-Base interactions energy: -320.641 where: short stacking energy: -122.760 Base-Backbone interact. energy: -1.597 local terms energy: -138.379477 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -443.513601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.513601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.769877 (E_RNA) where: Base-Base interactions energy: -306.306 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.228 local terms energy: -137.235709 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -34.612 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -434.324879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.324879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.288859 (E_RNA) where: Base-Base interactions energy: -314.978 where: short stacking energy: -118.816 Base-Backbone interact. energy: 0.141 local terms energy: -122.451645 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -393.982360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.982360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.101788 (E_RNA) where: Base-Base interactions energy: -263.641 where: short stacking energy: -107.149 Base-Backbone interact. energy: -1.588 local terms energy: -128.873223 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -372.703012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.703012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.821345 (E_RNA) where: Base-Base interactions energy: -254.441 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.303 local terms energy: -118.077451 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -366.118701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.118701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.189779 (E_RNA) where: Base-Base interactions energy: -252.905 where: short stacking energy: -103.614 Base-Backbone interact. energy: 2.578 local terms energy: -115.862500 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -334.420039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.420039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.956968 (E_RNA) where: Base-Base interactions energy: -221.665 where: short stacking energy: -87.486 Base-Backbone interact. energy: -0.395 local terms energy: -112.897446 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -312.466772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.466772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.709687 (E_RNA) where: Base-Base interactions energy: -204.927 where: short stacking energy: -84.467 Base-Backbone interact. energy: -1.071 local terms energy: -107.711511 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -332.101195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.101195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.527593 (E_RNA) where: Base-Base interactions energy: -231.030 where: short stacking energy: -98.385 Base-Backbone interact. energy: -0.723 local terms energy: -100.775050 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -17.204 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: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -465.478316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.478316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.714592 (E_RNA) where: Base-Base interactions energy: -328.190 where: short stacking energy: -132.950 Base-Backbone interact. energy: -0.284 local terms energy: -137.240223 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -34.885 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: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -438.456305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.456305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.942431 (E_RNA) where: Base-Base interactions energy: -305.664 where: short stacking energy: -124.084 Base-Backbone interact. energy: -1.359 local terms energy: -131.920077 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -36.802 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: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -449.790608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.790608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.709955 (E_RNA) where: Base-Base interactions energy: -320.461 where: short stacking energy: -125.387 Base-Backbone interact. energy: 0.548 local terms energy: -131.796612 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -443.557047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.557047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.233485 (E_RNA) where: Base-Base interactions energy: -316.129 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.481 local terms energy: -127.623448 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -30.531 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: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -387.323341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.323341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.346292 (E_RNA) where: Base-Base interactions energy: -258.369 where: short stacking energy: -116.628 Base-Backbone interact. energy: -0.211 local terms energy: -128.766367 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -373.283468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.283468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.573357 (E_RNA) where: Base-Base interactions energy: -256.339 where: short stacking energy: -105.714 Base-Backbone interact. energy: -0.735 local terms energy: -116.499797 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -21.970 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -374.044804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.044804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.232825 (E_RNA) where: Base-Base interactions energy: -248.247 where: short stacking energy: -113.540 Base-Backbone interact. energy: -1.263 local terms energy: -124.722615 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -35.398 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -355.001491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.001491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.030593 (E_RNA) where: Base-Base interactions energy: -246.274 where: short stacking energy: -107.375 Base-Backbone interact. energy: -1.263 local terms energy: -107.494161 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.029 (S_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: 485 Temperature: 1.300000 Total energy: -351.033350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.033350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.198789 (E_RNA) where: Base-Base interactions energy: -242.537 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.262 local terms energy: -108.399305 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -20.852 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: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -324.412872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.412872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.048724 (E_RNA) where: Base-Base interactions energy: -223.093 where: short stacking energy: -87.701 Base-Backbone interact. energy: 0.676 local terms energy: -102.631500 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -453.186472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.186472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.376468 (E_RNA) where: Base-Base interactions energy: -317.275 where: short stacking energy: -126.319 Base-Backbone interact. energy: 2.223 local terms energy: -138.324541 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -31.337 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: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -453.318012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.318012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.365341 (E_RNA) where: Base-Base interactions energy: -311.562 where: short stacking energy: -130.045 Base-Backbone interact. energy: -0.232 local terms energy: -141.571088 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -449.179415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.179415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.737887 (E_RNA) where: Base-Base interactions energy: -316.397 where: short stacking energy: -117.851 Base-Backbone interact. energy: -0.712 local terms energy: -132.628955 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -440.735828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.735828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.194036 (E_RNA) where: Base-Base interactions energy: -303.302 where: short stacking energy: -126.770 Base-Backbone interact. energy: -0.157 local terms energy: -137.734435 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -33.204 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: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -397.506818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.506818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.621120 (E_RNA) where: Base-Base interactions energy: -258.210 where: short stacking energy: -111.091 Base-Backbone interact. energy: -0.142 local terms energy: -139.268891 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -30.742 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -364.423532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.423532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.473041 (E_RNA) where: Base-Base interactions energy: -251.501 where: short stacking energy: -111.647 Base-Backbone interact. energy: 0.533 local terms energy: -113.505320 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -366.233575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.233575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.445170 (E_RNA) where: Base-Base interactions energy: -254.657 where: short stacking energy: -108.195 Base-Backbone interact. energy: 0.475 local terms energy: -112.263056 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -30.302 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: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -365.269267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.269267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.565410 (E_RNA) where: Base-Base interactions energy: -245.649 where: short stacking energy: -108.780 Base-Backbone interact. energy: 0.296 local terms energy: -120.212497 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -26.817 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: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -333.628329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.628329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.874501 (E_RNA) where: Base-Base interactions energy: -222.503 where: short stacking energy: -88.606 Base-Backbone interact. energy: -0.150 local terms energy: -111.220801 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -28.176 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: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -326.282696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.282696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.585726 (E_RNA) where: Base-Base interactions energy: -210.042 where: short stacking energy: -86.298 Base-Backbone interact. energy: -1.200 local terms energy: -115.343797 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -22.424 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: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -468.759379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.759379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.826164 (E_RNA) where: Base-Base interactions energy: -340.876 where: short stacking energy: -130.131 Base-Backbone interact. energy: -0.397 local terms energy: -127.553478 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.067 (S_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: 487 Temperature: 0.950000 Total energy: -462.107041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.107041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.351845 (E_RNA) where: Base-Base interactions energy: -324.092 where: short stacking energy: -134.553 Base-Backbone interact. energy: -0.398 local terms energy: -138.862187 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -34.065 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: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -460.144586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.144586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.187504 (E_RNA) where: Base-Base interactions energy: -319.771 where: short stacking energy: -135.858 Base-Backbone interact. energy: -0.609 local terms energy: -139.806895 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -437.023075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.023075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.258177 (E_RNA) where: Base-Base interactions energy: -311.742 where: short stacking energy: -119.954 Base-Backbone interact. energy: -0.754 local terms energy: -124.762455 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -371.904371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.904371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.126368 (E_RNA) where: Base-Base interactions energy: -246.201 where: short stacking energy: -107.767 Base-Backbone interact. energy: -0.844 local terms energy: -125.081822 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -27.920 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: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -361.750346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.750346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.999830 (E_RNA) where: Base-Base interactions energy: -247.847 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.443 local terms energy: -113.709589 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -25.208 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -362.869605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.869605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.948766 (E_RNA) where: Base-Base interactions energy: -254.537 where: short stacking energy: -111.084 Base-Backbone interact. energy: 2.245 local terms energy: -110.656563 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -347.386410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.386410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.615788 (E_RNA) where: Base-Base interactions energy: -237.624 where: short stacking energy: -107.095 Base-Backbone interact. energy: -0.107 local terms energy: -109.884432 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -27.003 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: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -365.011601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.011601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.026761 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -99.839 Base-Backbone interact. energy: -0.382 local terms energy: -118.082264 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.015 (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: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -321.382812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.382812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.819989 (E_RNA) where: Base-Base interactions energy: -230.691 where: short stacking energy: -92.829 Base-Backbone interact. energy: -0.407 local terms energy: -90.722191 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: 3.347 tors. eta vs tors. theta energy: -22.010 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: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -463.364964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.364964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.710755 (E_RNA) where: Base-Base interactions energy: -322.548 where: short stacking energy: -127.803 Base-Backbone interact. energy: -0.223 local terms energy: -140.940126 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -36.433 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -455.573419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.573419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.330673 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -127.321 Base-Backbone interact. energy: -2.705 local terms energy: -132.410569 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -468.360100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.360100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.552063 (E_RNA) where: Base-Base interactions energy: -325.309 where: short stacking energy: -129.686 Base-Backbone interact. energy: 0.014 local terms energy: -143.256702 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.140 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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -428.881969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.881969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.071259 (E_RNA) where: Base-Base interactions energy: -299.120 where: short stacking energy: -113.912 Base-Backbone interact. energy: 1.309 local terms energy: -132.260533 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -30.876 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: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -375.079607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.079607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.167088 (E_RNA) where: Base-Base interactions energy: -252.026 where: short stacking energy: -106.610 Base-Backbone interact. energy: -0.184 local terms energy: -122.957664 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -371.329992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.329992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.544788 (E_RNA) where: Base-Base interactions energy: -249.016 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.524 local terms energy: -122.005569 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -29.442 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: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -354.606119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.606119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.153755 (E_RNA) where: Base-Base interactions energy: -245.710 where: short stacking energy: -99.333 Base-Backbone interact. energy: 0.489 local terms energy: -109.932389 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -19.137 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: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -339.847857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.847857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.193501 (E_RNA) where: Base-Base interactions energy: -236.037 where: short stacking energy: -100.538 Base-Backbone interact. energy: -1.171 local terms energy: -102.985280 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -21.038 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: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -341.170914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.170914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.581939 (E_RNA) where: Base-Base interactions energy: -230.278 where: short stacking energy: -100.715 Base-Backbone interact. energy: -0.073 local terms energy: -111.231414 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -24.566 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: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -346.993340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.993340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.995264 (E_RNA) where: Base-Base interactions energy: -222.298 where: short stacking energy: -91.887 Base-Backbone interact. energy: -0.606 local terms energy: -125.091183 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -465.937589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.937589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.189836 (E_RNA) where: Base-Base interactions energy: -316.346 where: short stacking energy: -123.342 Base-Backbone interact. energy: -0.266 local terms energy: -149.577839 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -40.971 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: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -454.124770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.124770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.296296 (E_RNA) where: Base-Base interactions energy: -313.075 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.564 local terms energy: -140.657277 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -36.219 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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -435.232665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.232665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.489036 (E_RNA) where: Base-Base interactions energy: -310.604 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.238 local terms energy: -126.646693 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -378.887020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.887020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.942814 (E_RNA) where: Base-Base interactions energy: -250.955 where: short stacking energy: -108.904 Base-Backbone interact. energy: -0.176 local terms energy: -127.811082 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -28.824 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: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -432.144057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.144057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.120363 (E_RNA) where: Base-Base interactions energy: -303.857 where: short stacking energy: -111.220 Base-Backbone interact. energy: -0.408 local terms energy: -128.855124 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -32.137 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: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -359.855110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.855110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.036889 (E_RNA) where: Base-Base interactions energy: -249.968 where: short stacking energy: -102.451 Base-Backbone interact. energy: -0.558 local terms energy: -109.510814 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.182 (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: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -362.910375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.910375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.170761 (E_RNA) where: Base-Base interactions energy: -240.817 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.390 local terms energy: -121.963603 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -28.204 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: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -343.838941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.838941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.109833 (E_RNA) where: Base-Base interactions energy: -219.327 where: short stacking energy: -91.018 Base-Backbone interact. energy: -0.692 local terms energy: -124.090529 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -27.639 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: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -342.219874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.219874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.536202 (E_RNA) where: Base-Base interactions energy: -231.219 where: short stacking energy: -98.624 Base-Backbone interact. energy: -0.367 local terms energy: -110.949619 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -26.104 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: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -347.028432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.028432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.007415 (E_RNA) where: Base-Base interactions energy: -235.257 where: short stacking energy: -98.044 Base-Backbone interact. energy: -0.432 local terms energy: -112.318225 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -29.217 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: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -459.766775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.766775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.789081 (E_RNA) where: Base-Base interactions energy: -321.581 where: short stacking energy: -136.637 Base-Backbone interact. energy: -0.038 local terms energy: -138.169990 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -451.043791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.043791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.314415 (E_RNA) where: Base-Base interactions energy: -313.786 where: short stacking energy: -130.796 Base-Backbone interact. energy: 0.944 local terms energy: -138.472534 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -37.237 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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -441.314051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.314051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.809631 (E_RNA) where: Base-Base interactions energy: -305.547 where: short stacking energy: -121.757 Base-Backbone interact. energy: -0.955 local terms energy: -136.308329 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -32.634 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: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -388.921435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.921435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.138119 (E_RNA) where: Base-Base interactions energy: -263.665 where: short stacking energy: -121.586 Base-Backbone interact. energy: -0.638 local terms energy: -124.835761 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -30.698 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: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -424.659317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.659317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.365367 (E_RNA) where: Base-Base interactions energy: -299.920 where: short stacking energy: -123.441 Base-Backbone interact. energy: 0.761 local terms energy: -126.206690 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -30.775 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: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -381.190310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.190310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.442600 (E_RNA) where: Base-Base interactions energy: -252.855 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.377 local terms energy: -128.211504 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -33.955 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: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -352.513904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.513904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.972084 (E_RNA) where: Base-Base interactions energy: -240.190 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.480 local terms energy: -112.301920 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -24.464 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: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -365.476547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.476547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.807500 (E_RNA) where: Base-Base interactions energy: -249.893 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.717 local terms energy: -115.197800 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -30.500 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: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -329.481046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.481046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.910810 (E_RNA) where: Base-Base interactions energy: -229.256 where: short stacking energy: -86.586 Base-Backbone interact. energy: 0.319 local terms energy: -100.973160 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -23.874 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -329.847529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.847529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.761863 (E_RNA) where: Base-Base interactions energy: -219.621 where: short stacking energy: -93.864 Base-Backbone interact. energy: 0.049 local terms energy: -111.190369 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -24.024 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: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -466.761100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.761100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.817036 (E_RNA) where: Base-Base interactions energy: -321.952 where: short stacking energy: -125.138 Base-Backbone interact. energy: -0.160 local terms energy: -144.705138 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -38.062 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -461.557612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.557612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.701785 (E_RNA) where: Base-Base interactions energy: -325.190 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.166 local terms energy: -136.345541 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -34.782 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: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -455.558009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.558009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.850710 (E_RNA) where: Base-Base interactions energy: -317.494 where: short stacking energy: -122.227 Base-Backbone interact. energy: 1.139 local terms energy: -139.496492 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -440.513202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.513202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.869711 (E_RNA) where: Base-Base interactions energy: -308.554 where: short stacking energy: -121.451 Base-Backbone interact. energy: 1.387 local terms energy: -133.702976 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -34.168 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -384.095461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.095461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.417990 (E_RNA) where: Base-Base interactions energy: -254.503 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.007 local terms energy: -129.907152 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -29.610 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: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -365.334717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.334717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.581905 (E_RNA) where: Base-Base interactions energy: -244.924 where: short stacking energy: -101.941 Base-Backbone interact. energy: -0.669 local terms energy: -119.988565 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -18.635 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: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -364.153014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.153014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.420689 (E_RNA) where: Base-Base interactions energy: -238.008 where: short stacking energy: -98.233 Base-Backbone interact. energy: -0.444 local terms energy: -125.968484 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -26.894 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: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -360.231306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.231306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.330231 (E_RNA) where: Base-Base interactions energy: -247.826 where: short stacking energy: -100.989 Base-Backbone interact. energy: -0.522 local terms energy: -111.983058 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.099 (S_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: 491 Temperature: 1.300000 Total energy: -356.619411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.619411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.637799 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.616 local terms energy: -117.361421 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -27.393 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: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -313.733868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.733868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.845964 (E_RNA) where: Base-Base interactions energy: -213.277 where: short stacking energy: -86.365 Base-Backbone interact. energy: 1.808 local terms energy: -102.376613 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -23.334 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -466.961411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.961411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.212470 (E_RNA) where: Base-Base interactions energy: -320.904 where: short stacking energy: -121.421 Base-Backbone interact. energy: -1.011 local terms energy: -145.297506 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -35.211 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: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -453.422553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.422553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.612930 (E_RNA) where: Base-Base interactions energy: -310.239 where: short stacking energy: -122.217 Base-Backbone interact. energy: -0.927 local terms energy: -142.447318 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -39.752 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: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -445.288582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.288582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.683207 (E_RNA) where: Base-Base interactions energy: -322.418 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.680 local terms energy: -123.584686 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -30.011 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: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -439.839793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.839793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.958375 (E_RNA) where: Base-Base interactions energy: -311.285 where: short stacking energy: -129.820 Base-Backbone interact. energy: 1.050 local terms energy: -129.723567 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -379.789890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.789890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.920936 (E_RNA) where: Base-Base interactions energy: -252.724 where: short stacking energy: -108.396 Base-Backbone interact. energy: -0.121 local terms energy: -127.076150 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -29.522 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: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -380.977163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.977163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.310193 (E_RNA) where: Base-Base interactions energy: -244.572 where: short stacking energy: -109.473 Base-Backbone interact. energy: -0.204 local terms energy: -136.534521 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -365.477509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.477509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.861129 (E_RNA) where: Base-Base interactions energy: -247.118 where: short stacking energy: -106.425 Base-Backbone interact. energy: -0.898 local terms energy: -117.845191 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -35.759 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: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -349.394550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.394550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.565419 (E_RNA) where: Base-Base interactions energy: -234.190 where: short stacking energy: -91.351 Base-Backbone interact. energy: -0.774 local terms energy: -114.601489 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -23.344 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -332.069424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.069424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.256473 (E_RNA) where: Base-Base interactions energy: -225.713 where: short stacking energy: -94.015 Base-Backbone interact. energy: 0.284 local terms energy: -106.827800 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -26.402 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: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -313.582285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.582285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.225561 (E_RNA) where: Base-Base interactions energy: -218.635 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.233 local terms energy: -96.357719 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -467.907025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.907025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.374325 (E_RNA) where: Base-Base interactions energy: -330.589 where: short stacking energy: -137.252 Base-Backbone interact. energy: -1.609 local terms energy: -136.176247 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -34.115 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: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -456.656485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.656485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.567162 (E_RNA) where: Base-Base interactions energy: -330.140 where: short stacking energy: -130.007 Base-Backbone interact. energy: -1.738 local terms energy: -126.689366 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -455.236961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.236961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.254960 (E_RNA) where: Base-Base interactions energy: -318.296 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.739 local terms energy: -136.219976 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -438.870645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.870645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.175412 (E_RNA) where: Base-Base interactions energy: -307.673 where: short stacking energy: -124.780 Base-Backbone interact. energy: 1.792 local terms energy: -133.294881 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -388.427029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.427029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.539311 (E_RNA) where: Base-Base interactions energy: -261.408 where: short stacking energy: -114.410 Base-Backbone interact. energy: 0.093 local terms energy: -127.224737 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -31.828 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: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -370.236205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.236205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.681346 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -107.115 Base-Backbone interact. energy: -1.093 local terms energy: -124.557594 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -28.661 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: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -352.366748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.366748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.414017 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.237 local terms energy: -109.101510 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.047 (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: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -338.568646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.568646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.916428 (E_RNA) where: Base-Base interactions energy: -225.233 where: short stacking energy: -91.541 Base-Backbone interact. energy: -0.187 local terms energy: -113.496340 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -335.766272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.766272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.992545 (E_RNA) where: Base-Base interactions energy: -231.453 where: short stacking energy: -100.692 Base-Backbone interact. energy: -0.075 local terms energy: -104.464527 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -31.150 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: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -335.341700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.341700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.603296 (E_RNA) where: Base-Base interactions energy: -231.187 where: short stacking energy: -97.991 Base-Backbone interact. energy: 0.275 local terms energy: -104.690976 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -25.279 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: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -474.653019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.653019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.933975 (E_RNA) where: Base-Base interactions energy: -329.833 where: short stacking energy: -131.178 Base-Backbone interact. energy: -0.657 local terms energy: -144.443905 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -34.935 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: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -452.634313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.634313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.956676 (E_RNA) where: Base-Base interactions energy: -317.636 where: short stacking energy: -132.394 Base-Backbone interact. energy: -2.066 local terms energy: -134.254671 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -445.098581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.098581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.250598 (E_RNA) where: Base-Base interactions energy: -314.829 where: short stacking energy: -119.648 Base-Backbone interact. energy: 0.358 local terms energy: -130.779932 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -33.661 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: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -430.002782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.002782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.026424 (E_RNA) where: Base-Base interactions energy: -298.953 where: short stacking energy: -117.500 Base-Backbone interact. energy: -0.971 local terms energy: -130.102237 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.024 (S_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: 494 Temperature: 1.100000 Total energy: -382.515337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.874272 (E_RNA) where: Base-Base interactions energy: -251.718 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.101 local terms energy: -131.054957 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -367.845807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.845807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.298777 (E_RNA) where: Base-Base interactions energy: -243.878 where: short stacking energy: -109.636 Base-Backbone interact. energy: 0.149 local terms energy: -124.569693 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -27.809 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: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -371.114912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.114912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.336903 (E_RNA) where: Base-Base interactions energy: -246.653 where: short stacking energy: -110.197 Base-Backbone interact. energy: 0.184 local terms energy: -124.867376 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -28.941 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: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -358.797633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.797633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.323824 (E_RNA) where: Base-Base interactions energy: -236.237 where: short stacking energy: -98.756 Base-Backbone interact. energy: -0.120 local terms energy: -122.966319 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -348.444301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.444301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.659205 (E_RNA) where: Base-Base interactions energy: -238.371 where: short stacking energy: -99.813 Base-Backbone interact. energy: 0.083 local terms energy: -110.371129 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -26.259 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -330.098923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.098923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.528425 (E_RNA) where: Base-Base interactions energy: -222.190 where: short stacking energy: -87.856 Base-Backbone interact. energy: -0.329 local terms energy: -108.009812 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -24.411 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: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -467.097771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.097771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.434964 (E_RNA) where: Base-Base interactions energy: -332.248 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.686 local terms energy: -134.500366 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -34.948 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -460.659058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.659058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.236317 (E_RNA) where: Base-Base interactions energy: -324.084 where: short stacking energy: -127.652 Base-Backbone interact. energy: -2.011 local terms energy: -136.141087 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -442.490822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.490822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.607821 (E_RNA) where: Base-Base interactions energy: -302.595 where: short stacking energy: -123.712 Base-Backbone interact. energy: -0.064 local terms energy: -139.948123 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -415.879639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.879639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.050146 (E_RNA) where: Base-Base interactions energy: -294.743 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.520 local terms energy: -120.787227 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -35.134 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: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -380.091557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.091557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.181459 (E_RNA) where: Base-Base interactions energy: -259.582 where: short stacking energy: -106.033 Base-Backbone interact. energy: 0.880 local terms energy: -121.478882 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -365.242638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.242638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.974263 (E_RNA) where: Base-Base interactions energy: -245.062 where: short stacking energy: -107.343 Base-Backbone interact. energy: -0.097 local terms energy: -120.815477 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -351.796779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.796779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.904353 (E_RNA) where: Base-Base interactions energy: -227.536 where: short stacking energy: -86.965 Base-Backbone interact. energy: -0.753 local terms energy: -123.615347 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -24.892 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: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -345.182582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.182582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.392440 (E_RNA) where: Base-Base interactions energy: -229.228 where: short stacking energy: -95.402 Base-Backbone interact. energy: -0.496 local terms energy: -115.668199 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -26.238 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: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -338.555841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.555841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.379712 (E_RNA) where: Base-Base interactions energy: -215.349 where: short stacking energy: -98.452 Base-Backbone interact. energy: -0.087 local terms energy: -123.944075 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -294.662450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.662450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.444832 (E_RNA) where: Base-Base interactions energy: -206.410 where: short stacking energy: -85.390 Base-Backbone interact. energy: -1.118 local terms energy: -88.917426 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -470.750200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.750200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.993361 (E_RNA) where: Base-Base interactions energy: -331.475 where: short stacking energy: -126.615 Base-Backbone interact. energy: -0.896 local terms energy: -138.622254 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -31.198 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: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -462.886217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.886217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.828724 (E_RNA) where: Base-Base interactions energy: -333.794 where: short stacking energy: -130.680 Base-Backbone interact. energy: 0.050 local terms energy: -130.084944 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -31.036 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: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -458.079444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.079444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.423531 (E_RNA) where: Base-Base interactions energy: -312.585 where: short stacking energy: -124.685 Base-Backbone interact. energy: -0.571 local terms energy: -145.267121 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -37.954 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: 496 Temperature: 1.050000 Total energy: -418.852322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.852322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.889106 (E_RNA) where: Base-Base interactions energy: -292.823 where: short stacking energy: -124.905 Base-Backbone interact. energy: -0.301 local terms energy: -125.764965 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -393.743277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.743277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.930895 (E_RNA) where: Base-Base interactions energy: -271.702 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.283 local terms energy: -121.946166 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -32.315 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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -357.214137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.214137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.922691 (E_RNA) where: Base-Base interactions energy: -240.461 where: short stacking energy: -98.318 Base-Backbone interact. energy: -0.251 local terms energy: -117.210321 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -354.961830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.961830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.075747 (E_RNA) where: Base-Base interactions energy: -239.727 where: short stacking energy: -99.032 Base-Backbone interact. energy: -0.351 local terms energy: -114.998642 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -24.060 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: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -342.815973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.815973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.170274 (E_RNA) where: Base-Base interactions energy: -227.049 where: short stacking energy: -91.004 Base-Backbone interact. energy: -0.748 local terms energy: -115.373603 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -23.650 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: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -327.153465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.153465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.474867 (E_RNA) where: Base-Base interactions energy: -210.167 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.244 local terms energy: -117.064662 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -21.773 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -294.004977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.004977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.144062 (E_RNA) where: Base-Base interactions energy: -212.179 where: short stacking energy: -81.014 Base-Backbone interact. energy: -0.246 local terms energy: -81.719291 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -2.894 tors. eta vs tors. theta energy: -24.324 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: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -468.662823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.662823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.877821 (E_RNA) where: Base-Base interactions energy: -331.839 where: short stacking energy: -130.406 Base-Backbone interact. energy: -0.711 local terms energy: -136.328329 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -33.648 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: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -456.371473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.371473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.126482 (E_RNA) where: Base-Base interactions energy: -320.199 where: short stacking energy: -115.743 Base-Backbone interact. energy: -1.037 local terms energy: -136.889628 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -444.544551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.544551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.688251 (E_RNA) where: Base-Base interactions energy: -309.806 where: short stacking energy: -115.396 Base-Backbone interact. energy: -1.215 local terms energy: -133.667179 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -32.950 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: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -405.767389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.767389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.959132 (E_RNA) where: Base-Base interactions energy: -273.186 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.026 local terms energy: -132.746926 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -31.837 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: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -386.416585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.416585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.467747 (E_RNA) where: Base-Base interactions energy: -265.511 where: short stacking energy: -101.285 Base-Backbone interact. energy: -0.558 local terms energy: -120.399116 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -27.855 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: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -361.003257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.003257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.455755 (E_RNA) where: Base-Base interactions energy: -242.477 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.238 local terms energy: -118.740733 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -29.305 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: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -363.759756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.759756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.881658 (E_RNA) where: Base-Base interactions energy: -252.555 where: short stacking energy: -108.749 Base-Backbone interact. energy: -0.378 local terms energy: -110.948874 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -28.073 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: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -356.429019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.429019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.809789 (E_RNA) where: Base-Base interactions energy: -234.426 where: short stacking energy: -93.817 Base-Backbone interact. energy: 0.546 local terms energy: -122.929435 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -27.412 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -340.771609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.771609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.259608 (E_RNA) where: Base-Base interactions energy: -230.034 where: short stacking energy: -103.992 Base-Backbone interact. energy: 0.214 local terms energy: -111.439781 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -25.799 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: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -336.969886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.969886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.255841 (E_RNA) where: Base-Base interactions energy: -232.921 where: short stacking energy: -98.315 Base-Backbone interact. energy: -0.273 local terms energy: -104.061306 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -465.810241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.810241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.888497 (E_RNA) where: Base-Base interactions energy: -329.462 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.316 local terms energy: -136.109805 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -34.110 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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -457.304551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.304551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.807524 (E_RNA) where: Base-Base interactions energy: -335.815 where: short stacking energy: -121.003 Base-Backbone interact. energy: 1.487 local terms energy: -124.480095 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -32.864 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: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -440.101704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.101704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.255410 (E_RNA) where: Base-Base interactions energy: -308.450 where: short stacking energy: -119.095 Base-Backbone interact. energy: 0.485 local terms energy: -132.290478 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -31.662 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -408.159122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.159122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.174926 (E_RNA) where: Base-Base interactions energy: -279.917 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.147 local terms energy: -128.111366 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -396.327431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.327431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.438488 (E_RNA) where: Base-Base interactions energy: -258.407 where: short stacking energy: -115.298 Base-Backbone interact. energy: -0.188 local terms energy: -137.842896 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -30.479 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: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -370.423593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.423593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.604953 (E_RNA) where: Base-Base interactions energy: -251.390 where: short stacking energy: -106.054 Base-Backbone interact. energy: -0.712 local terms energy: -118.503392 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -29.474 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: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -381.036217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.036217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.165358 (E_RNA) where: Base-Base interactions energy: -261.119 where: short stacking energy: -112.697 Base-Backbone interact. energy: 0.403 local terms energy: -120.449691 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.129 (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: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -352.016236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.016236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.915164 (E_RNA) where: Base-Base interactions energy: -238.447 where: short stacking energy: -103.823 Base-Backbone interact. energy: 0.386 local terms energy: -114.854256 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -27.552 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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -327.430659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.430659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.432095 (E_RNA) where: Base-Base interactions energy: -237.266 where: short stacking energy: -105.413 Base-Backbone interact. energy: -0.160 local terms energy: -91.005935 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -27.175 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: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -335.387374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.387374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.415181 (E_RNA) where: Base-Base interactions energy: -234.278 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.499 local terms energy: -100.639168 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.028 (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: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -464.509162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.509162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.599103 (E_RNA) where: Base-Base interactions energy: -333.896 where: short stacking energy: -127.521 Base-Backbone interact. energy: -0.497 local terms energy: -130.206239 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.090 (S_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: 499 Temperature: 0.950000 Total energy: -455.155909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.155909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.358975 (E_RNA) where: Base-Base interactions energy: -316.434 where: short stacking energy: -125.264 Base-Backbone interact. energy: 0.404 local terms energy: -139.329042 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -32.703 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: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -447.136569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.136569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.779922 (E_RNA) where: Base-Base interactions energy: -309.320 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.800 local terms energy: -137.659124 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -411.036957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.036957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.211913 (E_RNA) where: Base-Base interactions energy: -278.724 where: short stacking energy: -128.394 Base-Backbone interact. energy: 0.161 local terms energy: -132.648806 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -36.295 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: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -376.399849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.399849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.785024 (E_RNA) where: Base-Base interactions energy: -253.156 where: short stacking energy: -112.585 Base-Backbone interact. energy: -0.541 local terms energy: -123.088771 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -31.185 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: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -381.665611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.665611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.913734 (E_RNA) where: Base-Base interactions energy: -259.226 where: short stacking energy: -113.661 Base-Backbone interact. energy: -0.219 local terms energy: -122.469424 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -30.186 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: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -348.406213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.406213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.114458 (E_RNA) where: Base-Base interactions energy: -237.705 where: short stacking energy: -98.421 Base-Backbone interact. energy: 3.362 local terms energy: -114.772010 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -23.843 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: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -352.096948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.096948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.516772 (E_RNA) where: Base-Base interactions energy: -240.583 where: short stacking energy: -107.571 Base-Backbone interact. energy: 0.301 local terms energy: -112.235459 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -23.399 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: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -335.528008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.528008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.814724 (E_RNA) where: Base-Base interactions energy: -222.588 where: short stacking energy: -94.249 Base-Backbone interact. energy: 0.997 local terms energy: -114.223907 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -25.265 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: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -331.451954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.451954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.129753 (E_RNA) where: Base-Base interactions energy: -222.646 where: short stacking energy: -91.338 Base-Backbone interact. energy: 0.703 local terms energy: -110.187550 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -471.615750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.615750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.833054 (E_RNA) where: Base-Base interactions energy: -325.578 where: short stacking energy: -124.304 Base-Backbone interact. energy: -1.461 local terms energy: -144.793935 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -38.500 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: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -463.206642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.206642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.465414 (E_RNA) where: Base-Base interactions energy: -326.042 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.643 local terms energy: -136.780472 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -34.456 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: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -458.972384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.972384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.012236 (E_RNA) where: Base-Base interactions energy: -322.427 where: short stacking energy: -129.433 Base-Backbone interact. energy: -0.471 local terms energy: -136.114057 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -398.401343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.401343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.458385 (E_RNA) where: Base-Base interactions energy: -260.203 where: short stacking energy: -111.115 Base-Backbone interact. energy: -2.058 local terms energy: -136.198105 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -34.964 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: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -388.962600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.962600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.006843 (E_RNA) where: Base-Base interactions energy: -259.742 where: short stacking energy: -111.747 Base-Backbone interact. energy: -0.954 local terms energy: -128.310528 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -30.458 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: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -388.442034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.442034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.727899 (E_RNA) where: Base-Base interactions energy: -259.979 where: short stacking energy: -110.473 Base-Backbone interact. energy: -0.163 local terms energy: -128.586021 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -369.599261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.599261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.937809 (E_RNA) where: Base-Base interactions energy: -246.154 where: short stacking energy: -105.742 Base-Backbone interact. energy: 3.285 local terms energy: -127.069503 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -28.234 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: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -343.027491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.027491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.291531 (E_RNA) where: Base-Base interactions energy: -230.486 where: short stacking energy: -93.027 Base-Backbone interact. energy: -1.211 local terms energy: -111.594058 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -21.400 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: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -345.042209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.042209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.329072 (E_RNA) where: Base-Base interactions energy: -238.693 where: short stacking energy: -96.951 Base-Backbone interact. energy: -0.576 local terms energy: -106.059861 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -17.795 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: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -326.879694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.879694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.377508 (E_RNA) where: Base-Base interactions energy: -215.294 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.326 local terms energy: -111.756572 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -21.893 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) out arg RESULTS//1/Cad2-b9cd90d2_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: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -467.846237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.846237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.002220 (E_RNA) where: Base-Base interactions energy: -332.058 where: short stacking energy: -131.422 Base-Backbone interact. energy: 1.116 local terms energy: -137.059754 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -28.264 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: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -459.786747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.786747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.967027 (E_RNA) where: Base-Base interactions energy: -317.491 where: short stacking energy: -125.509 Base-Backbone interact. energy: 0.253 local terms energy: -142.729088 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -34.485 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: 501 Temperature: 1.000000 Total energy: -446.331299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.331299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.590862 (E_RNA) where: Base-Base interactions energy: -318.834 where: short stacking energy: -130.274 Base-Backbone interact. energy: -0.066 local terms energy: -127.690834 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -32.707 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -417.031595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.031595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.111312 (E_RNA) where: Base-Base interactions energy: -287.869 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.483 local terms energy: -128.759624 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -385.204354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.204354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.283839 (E_RNA) where: Base-Base interactions energy: -258.469 where: short stacking energy: -111.864 Base-Backbone interact. energy: 0.197 local terms energy: -127.011168 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -366.644147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.644147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.800597 (E_RNA) where: Base-Base interactions energy: -249.673 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.657 local terms energy: -116.471409 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -29.390 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: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -376.484129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.484129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.720064 (E_RNA) where: Base-Base interactions energy: -253.237 where: short stacking energy: -118.888 Base-Backbone interact. energy: -0.175 local terms energy: -123.307738 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -32.768 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: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -354.972800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.972800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.127940 (E_RNA) where: Base-Base interactions energy: -240.670 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.142 local terms energy: -114.316247 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -27.451 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: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -329.419292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.419292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.726578 (E_RNA) where: Base-Base interactions energy: -226.265 where: short stacking energy: -85.204 Base-Backbone interact. energy: -1.258 local terms energy: -102.203164 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -21.498 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: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -324.257498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.257498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.771076 (E_RNA) where: Base-Base interactions energy: -231.111 where: short stacking energy: -96.972 Base-Backbone interact. energy: -0.153 local terms energy: -93.506878 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -17.740 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 19615619 moves confirmed later: 21953028 all moves confirmed: 41568647 percent of confirmed moves: 5.196081 current total energy: -442.244952 recalc. total energy: -442.244952 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 18429577 moves confirmed later: 20429216 all moves confirmed: 38858793 percent of confirmed moves: 4.857349 current total energy: -416.029841 recalc. total energy: -416.029841 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 22213004 moves confirmed later: 25430434 all moves confirmed: 47643438 percent of confirmed moves: 5.955430 current total energy: -380.965130 recalc. total energy: -380.965130 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 19869575 moves confirmed later: 22314321 all moves confirmed: 42183896 percent of confirmed moves: 5.272987 current total energy: -385.663505 recalc. total energy: -385.663505 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 24929469 moves confirmed later: 29058245 all moves confirmed: 53987714 percent of confirmed moves: 6.748464 current total energy: -325.518426 recalc. total energy: -325.518426 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25772289 moves confirmed later: 30179311 all moves confirmed: 55951600 percent of confirmed moves: 6.993950 current total energy: -330.970959 recalc. total energy: -330.970959 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 24175337 moves confirmed later: 28046149 all moves confirmed: 52221486 percent of confirmed moves: 6.527686 current total energy: -265.713513 recalc. total energy: -265.713513 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 23322942 moves confirmed later: 26930288 all moves confirmed: 50253230 percent of confirmed moves: 6.281654 current total energy: -296.325755 recalc. total energy: -296.325755 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 22428945 moves confirmed later: 25684003 all moves confirmed: 48112948 percent of confirmed moves: 6.014119 current total energy: -297.494575 recalc. total energy: -297.494575 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 25859269 moves confirmed later: 30286006 all moves confirmed: 56145275 percent of confirmed moves: 7.018159 current total energy: -249.910008 recalc. total energy: -249.910008 Time of doing 8000000 iterations: 4873.627 seconds